Gaussian 09 GINC-KIMIK2022 CBGUSER 000254954 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.5374 0 1 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12450.inp" -scrdir="/scratch/" chk=000254954.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 000254954 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 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 6 8 6 9 5 6 12 13 7 14 15 16 8 17 18 19 20 10 21 22 11 23 24 25 26 1.8012 1.4201 1.4489 1.437 1.4517 1.5334 1.531 1.1083 1.1072 1.5337 1.1089 1.1054 1.1098 1.5283 1.1076 1.1052 1.1039 1.1049 1.5286 1.1066 1.1029 1.5193 1.1092 1.1127 1.1099 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 6 5 5 5 6 6 12 4 4 4 7 7 14 2 2 2 3 3 4 5 5 5 8 8 17 2 2 2 7 7 19 3 3 3 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 12 13 12 13 13 7 14 15 14 15 15 3 4 16 4 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 116.4057 115.1273 111.759 109.9871 110.2145 109.1948 108.7296 106.8193 110.7616 109.2724 110.0258 109.8563 110.353 106.474 109.8332 114.6156 102.1591 104.7476 110.4562 115.1081 109.905 109.9487 110.6078 109.8105 110.2189 106.2896 110.78 101.6576 107.8738 113.1236 112.4261 110.3516 104.4325 109.2012 108.0064 112.7172 112.1507 110.0541 111.9953 109.4756 109.0972 110.988 108.7582 106.3479 109.6358 107.1662 107.0506 111.0621 112.3294 109.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 16 7 19 20 2 4 16 10 21 22 7 14 15 7 14 15 7 14 15 2 3 16 2 3 16 2 3 16 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 -68.7805 48.7948 173.9765 -54.3424 -174.8184 69.1001 -53.2268 -176.7874 58.7058 167.1553 46.3657 -73.3045 49.4106 -71.7453 171.6911 170.868 49.7121 -66.8514 -71.6135 167.2306 50.6671 -45.4105 75.0215 -163.481 -167.3248 -46.8928 74.6047 76.4719 -163.0961 -41.5986 -55.6552 65.3339 -177.5832 65.1551 -173.8558 -56.7729 -177.7446 -56.7555 60.3274 56.8494 170.2429 -63.9304 -64.2228 49.1707 174.9974 179.0087 -67.5979 58.2288 -64.1532 172.3027 56.3023 54.2656 -69.2784 174.7211 179.1415 55.5975 -60.403 -70.0585 48.1839 171.0534 52.6309 170.8733 -66.2572 169.289 -72.4685 50.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4814 LenP2D= 16346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.56D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00461 0.00561 0.00606 0.00819 0.01198 0.01333 0.02671 0.02957 0.03493 0.04079 0.04730 0.04841 0.04927 0.05029 0.05070 0.05137 0.05597 0.05631 0.05798 0.05922 0.06098 0.07432 0.07868 0.07887 0.07908 0.08071 0.08576 0.08814 0.09322 0.11150 0.11494 0.11873 0.12339 0.12553 0.13655 0.14660 0.15906 0.15977 0.16440 0.19268 0.21335 0.22143 0.22363 0.22419 0.23298 0.26529 0.28064 0.28379 0.28742 0.29723 0.30243 0.30760 0.32341 0.32603 0.32652 0.32698 0.32720 0.32815 0.32869 0.32904 0.33004 0.33098 0.33114 0.33230 0.33256 0.33327 0.33666 0.37223 0.38606 0.39820 0.40559 RFO step: Lambda=-1.32912284D-06. 1 2 3 0.00134918 0.00000125 0.00000000 0.00000533 0.00000524 0.00000524 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.59952 2.76021 2.81034 2.77150 2.78906 2.92271 2.90399 2.08762 2.09143 2.92368 2.09153 2.08930 2.09558 2.90708 2.09331 2.09244 2.08281 2.09468 2.89485 2.09017 2.09958 2.88665 2.08985 2.09721 2.07624 2.07820 1.97809 1.98016 1.94155 1.94274 1.91581 1.89702 1.87974 1.88500 1.92074 1.90575 1.92059 1.91047 1.93082 1.87475 1.95625 1.96855 1.80032 1.86035 1.91563 1.96438 1.92011 1.91612 1.93479 1.90834 1.90583 1.87803 1.94445 1.81523 1.90435 1.95966 1.93387 1.90209 1.86816 1.91632 1.91255 1.94248 1.92669 1.89750 1.98557 1.90856 1.89972 1.92548 1.86569 1.87510 1.93885 1.83075 1.82290 1.94987 1.96618 1.94654 -1.15620 0.94363 3.06755 -0.98050 -3.09522 1.16022 -1.05265 3.06890 0.93690 3.10700 0.99632 -1.08664 0.93070 -1.16668 3.06285 3.04917 0.95179 -1.10186 -1.14801 3.03780 0.98414 -0.91837 1.23564 -2.94663 -3.06334 -0.90933 1.19159 1.18177 -2.94741 -0.84649 -0.96740 1.13348 -3.07715 1.12712 -3.05518 -0.98262 -3.09348 -0.99260 1.07996 0.98642 3.01454 -1.13726 -1.11915 0.90898 3.04036 3.11347 -1.14159 0.98979 -1.00896 3.11284 1.06918 1.08504 -1.07634 -3.12001 -3.08941 1.03239 -1.01128 -1.13323 0.90450 3.11167 1.01896 3.05669 -1.01932 3.05252 -1.19293 1.01424 -0.00012 0.00020 0.00005 -0.00039 -0.00002 0.00009 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00008 -0.00003 0.00001 0.00003 0.00001 0.00006 0.00000 -0.00001 0.00006 0.00011 0.00004 -0.00007 -0.00002 0.00002 0.00007 0.00029 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00009 0.00008 0.00007 0.00004 -0.00005 0.00003 0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00010 0.00005 -0.00007 -0.00007 0.00005 0.00002 0.00004 0.00003 -0.00011 0.00006 -0.00003 -0.00010 0.00004 -0.00001 0.00000 0.00009 -0.00002 0.00006 0.00000 0.00007 -0.00002 -0.00008 -0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00001 -0.00012 -0.00005 0.00004 0.00004 -0.00008 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00003 0.00004 -0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 0.00004 0.00004 -0.00007 -0.00004 -0.00004 0.00002 0.00005 -0.00006 0.00001 0.00004 -0.00008 0.00004 0.00007 -0.00004 -0.00040 -0.00011 0.00008 -0.00012 0.00014 0.00022 0.00011 -0.00006 0.00005 0.00010 0.00002 0.00002 0.00016 -0.00006 0.00001 0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00011 0.00039 0.00001 -0.00007 -0.00006 0.00000 0.00080 0.00063 0.00015 0.00002 -0.00007 -0.00010 0.00028 -0.00028 0.00027 0.00002 0.00003 0.00009 -0.00015 -0.00027 0.00013 -0.00035 0.00031 -0.00013 0.00000 0.00005 0.00014 -0.00010 0.00009 -0.00022 0.00037 -0.00030 -0.00009 0.00053 0.00030 -0.00023 -0.00038 -0.00006 0.00011 -0.00007 0.00049 -0.00042 -0.00013 0.00004 0.00028 -0.00002 -0.00066 -0.00021 0.00078 -0.00019 0.00070 0.00070 0.00064 -0.00055 -0.00052 -0.00085 -0.00003 -0.00036 -0.00028 0.00041 0.00041 0.00008 0.00137 0.00182 0.00184 -0.00050 -0.00001 -0.00032 -0.00024 -0.00053 -0.00024 -0.00025 -0.00054 -0.00025 -0.00064 -0.00093 -0.00064 0.00052 0.00037 0.00032 0.00047 0.00032 0.00027 0.00072 0.00057 0.00052 0.00042 0.00017 -0.00020 0.00067 0.00042 0.00005 0.00030 0.00006 -0.00032 -0.00081 -0.00035 -0.00086 -0.00064 -0.00018 -0.00069 -0.00036 0.00010 -0.00041 0.00047 0.00056 0.00117 0.00021 0.00030 0.00091 -0.00011 -0.00002 0.00059 -0.00053 0.00044 -0.00147 -0.00051 0.00046 -0.00145 -0.00041 0.00056 -0.00135 -0.00057 0.00041 -0.00021 -0.00111 -0.00035 0.00016 -0.00001 0.00000 0.00009 -0.00003 0.00006 0.00003 0.00009 -0.00006 0.00009 0.00003 -0.00001 0.00016 0.00023 -0.00001 0.00003 -0.00008 0.00017 -0.00017 0.00004 0.00010 -0.00044 0.00092 0.00007 -0.00034 0.00027 0.00025 -0.00006 -0.00019 0.00049 -0.00003 -0.00025 0.00011 -0.00020 -0.00014 -0.00008 -0.00048 -0.00008 0.00050 0.00065 -0.00053 0.00015 0.00015 -0.00023 -0.00014 0.00024 -0.00018 -0.00045 0.00029 0.00029 -0.00018 -0.00039 0.00051 0.00022 0.00049 0.00017 -0.00046 0.00055 -0.00093 -0.00065 -0.00013 0.00072 -0.00015 0.00009 0.00019 -0.00009 -0.00021 0.00066 0.00018 -0.00020 -0.00031 0.00164 0.00190 0.00096 -0.00194 -0.00166 -0.00252 -0.00145 -0.00115 -0.00119 0.00058 0.00072 0.00146 -0.00120 -0.00163 -0.00129 -0.00106 -0.00149 -0.00115 -0.00134 -0.00176 -0.00143 -0.00013 -0.00018 0.00064 0.00008 0.00003 0.00085 0.00020 0.00015 0.00097 0.00113 0.00115 0.00088 0.00147 0.00149 0.00122 0.00125 0.00127 0.00100 0.00032 0.00028 0.00053 0.00012 0.00008 0.00033 0.00028 0.00024 0.00049 -0.00082 -0.00004 -0.00061 -0.00035 0.00043 -0.00014 -0.00146 -0.00068 -0.00125 0.00251 0.00231 0.00187 0.00174 0.00153 0.00110 0.00194 0.00173 0.00130 -0.00098 0.00030 -0.00013 -0.00123 -0.00021 0.00038 0.00011 -0.00006 0.00014 0.00007 0.00008 0.00005 0.00025 -0.00012 0.00010 0.00008 0.00001 0.00019 0.00020 -0.00002 0.00014 0.00032 0.00017 -0.00025 -0.00002 0.00010 0.00037 0.00155 0.00024 -0.00033 0.00019 0.00015 0.00021 -0.00047 0.00077 -0.00001 -0.00022 0.00020 -0.00036 -0.00040 0.00005 -0.00081 0.00024 0.00036 0.00065 -0.00048 0.00030 0.00005 -0.00014 -0.00036 0.00061 -0.00048 -0.00053 0.00082 0.00058 -0.00042 -0.00076 0.00045 0.00032 0.00042 0.00066 -0.00088 0.00042 -0.00089 -0.00037 -0.00015 0.00007 -0.00037 0.00087 0.00000 0.00061 0.00049 0.00130 -0.00035 -0.00070 -0.00112 0.00162 0.00154 0.00068 -0.00153 -0.00125 -0.00245 -0.00006 0.00067 0.00065 0.00008 0.00071 0.00114 -0.00144 -0.00215 -0.00153 -0.00131 -0.00203 -0.00140 -0.00198 -0.00270 -0.00207 0.00040 0.00020 0.00096 0.00055 0.00035 0.00112 0.00092 0.00072 0.00148 0.00155 0.00133 0.00068 0.00214 0.00191 0.00127 0.00156 0.00133 0.00068 -0.00049 -0.00008 -0.00034 -0.00052 -0.00010 -0.00036 -0.00008 0.00034 0.00008 -0.00035 0.00052 0.00056 -0.00014 0.00073 0.00077 -0.00157 -0.00070 -0.00066 0.00198 0.00275 0.00040 0.00122 0.00200 -0.00036 0.00152 0.00230 -0.00006 3.59855 2.76051 2.81021 2.77027 2.78886 2.92309 2.90410 2.08756 2.09157 2.92375 2.09160 2.08935 2.09583 2.90696 2.09342 2.09252 2.08283 2.09487 2.89505 2.09015 2.09973 2.88696 2.09002 2.09696 2.07622 2.07830 1.97846 1.98172 1.94180 1.94241 1.91600 1.89716 1.87996 1.88453 1.92150 1.90574 1.92036 1.91067 1.93047 1.87435 1.95630 1.96774 1.80055 1.86071 1.91628 1.96391 1.92041 1.91617 1.93465 1.90798 1.90644 1.87754 1.94392 1.81605 1.90492 1.95924 1.93311 1.90254 1.86849 1.91675 1.91321 1.94160 1.92711 1.89661 1.98520 1.90841 1.89979 1.92512 1.86656 1.87510 1.93946 1.83124 1.82420 1.94952 1.96547 1.94542 -1.15458 0.94518 3.06823 -0.98203 -3.09648 1.15777 -1.05271 3.06956 0.93755 3.10708 0.99703 -1.08550 0.92926 -1.16884 3.06132 3.04786 0.94977 -1.10326 -1.15000 3.03510 0.98207 -0.91797 1.23583 -2.94567 -3.06278 -0.90898 1.19270 1.18269 -2.94669 -0.84501 -0.96585 1.13481 -3.07647 1.12926 -3.05327 -0.98136 -3.09193 -0.99127 1.08064 0.98592 3.01447 -1.13760 -1.11967 0.90888 3.04000 3.11339 -1.14125 0.98987 -1.00930 3.11336 1.06974 1.08490 -1.07562 -3.11924 -3.09098 1.03169 -1.01193 -1.13126 0.90725 3.11207 1.02018 3.05869 -1.01968 3.05404 -1.19064 1.01418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000063 0.008304 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960470e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 6 8 6 9 5 6 12 13 7 14 15 16 8 17 18 19 20 10 21 22 11 23 24 25 26 1.9048 1.4606 1.4872 1.4666 1.4759 1.5466 1.5367 1.1047 1.1067 1.5471 1.1068 1.1056 1.1089 1.5384 1.1077 1.1073 1.1022 1.1085 1.5319 1.1061 1.1111 1.5275 1.1059 1.1098 1.0987 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 6 5 5 5 6 6 12 4 4 4 7 7 14 2 2 2 3 3 4 5 5 5 8 8 17 2 2 2 7 7 19 3 3 3 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 12 13 12 13 13 7 14 15 14 15 15 3 4 16 4 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 113.3361 113.4549 111.2428 111.3107 109.7676 108.6911 107.7014 108.0027 110.0502 109.1916 110.0416 109.4619 110.6279 107.4154 112.085 112.7896 103.1506 106.5901 109.7574 112.5509 110.014 109.7854 110.8551 109.3401 109.1961 107.603 111.4085 104.0049 109.111 112.2802 110.8025 108.9817 107.0378 109.7972 109.5812 111.2959 110.3913 108.7187 113.765 109.3527 108.8461 110.322 106.8962 107.4352 111.0881 104.8944 104.4444 111.7195 112.6536 111.5287 -DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 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-0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349217 0.000000 3.908660 2.338025 0.000000 5.685128 2.484340 2.351367 0.000000 5.350360 2.890475 3.002301 1.533439 0.000000 4.772289 1.420121 1.436972 1.531001 2.536927 0.000000 5.045105 2.450776 3.580937 2.524074 1.533682 2.901572 0.000000 3.901052 1.448912 2.958772 2.922921 2.506778 2.438492 1.528305 0.000000 3.243637 2.799520 1.451725 3.711387 4.299401 2.438038 4.546548 3.491803 0.000000 2.718809 4.079239 2.355941 4.662162 4.959324 3.688835 5.333335 4.380174 1.528641 0.000000 1.801248 4.241615 2.878059 4.811741 4.621071 4.103712 4.853418 4.017462 2.526777 1.519281 0.000000 6.082700 3.403516 2.480257 1.108300 2.177516 2.165190 3.481735 3.880702 3.895382 4.642171 4.912132 0.000000 6.620186 2.876418 3.300308 1.107228 2.179618 2.158370 2.871626 3.436894 4.552172 5.651528 5.868349 1.778887 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-0.05938 -0.09931 0.01743 -0.00961 -0.15440 0.03093 0.05449 0.00467 0.07603 0.02432 0.03050 -0.00955 0.02409 0.00383 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22407 0.97357 1.01240 1.07885 0.92427 1.80247 1.79294 1.79327 0.22766 0.22822 0.22813 0.91621 0.79742 0.80238 0.96516 0.76601 0.75889 1.13230 0.85943 0.94196 0.87678 1.33517 0.95777 1.15863 0.49422 0.10787 0.36832 1.13232 0.85942 0.93727 0.91078 0.95840 1.34028 1.14388 0.13746 0.48572 0.37890 1.17424 0.81421 0.72531 0.62057 0.90252 0.89518 0.88377 0.17018 0.12766 0.12106 1.17427 0.81428 0.72373 0.61633 0.92704 0.85396 0.88635 0.21282 0.05395 0.14670 1.17454 0.81402 0.76720 0.48816 0.78309 0.83918 0.87472 0.01999 0.11086 0.12588 1.17426 0.81428 0.72502 0.60593 0.89264 0.90103 0.88292 0.14359 0.16041 0.08627 1.17438 0.81413 0.74648 0.60606 0.94122 0.74055 0.91586 0.14403 0.07587 0.16479 1.17438 0.81417 0.74543 0.60659 0.76612 0.97128 0.86134 -0.00091 0.19868 0.08806 1.17428 0.81421 0.72705 0.60397 0.90208 0.87040 0.89845 0.13572 0.08074 0.17562 1.17438 0.81414 0.73193 0.76718 0.97801 0.80476 0.84167 0.30398 0.08961 0.12590 0.50930 0.26968 0.51229 0.28444 0.51220 0.27816 0.51583 0.26293 0.51990 0.26787 0.51208 0.28190 0.51266 0.28384 0.51696 0.26398 0.51580 0.27189 0.50917 0.25311 0.51909 0.27762 0.50820 0.26844 0.50711 0.27452 0.50487 0.21648 0.51177 0.21462 0.5753 -1.0969 -1.6001 2.0235 -71.5258 -74.4975 -75.6644 5.4922 0.3680 -2.1206 2.3701 -0.6016 -1.7685 5.4922 0.3680 -2.1206 63.2712 -41.2047 -15.4889 31.1031 -28.2299 -14.8727 11.8689 -10.2278 3.4863 4.1564 -1929.6126 -755.8504 -391.4952 138.8637 78.5668 113.5537 -12.8761 52.1250 -6.7783 -465.5047 -376.5583 -176.2622 -10.8179 20.5203 31.1065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.625684 0.000000 3.878734 2.428020 0.000000 5.818330 2.496775 2.408217 0.000000 5.502173 2.936882 3.008368 1.546630 0.000000 4.873227 1.460639 1.466615 1.536728 2.544777 0.000000 5.302821 2.499677 3.608124 2.535050 1.547145 2.935011 0.000000 4.211926 1.487169 2.997083 2.932093 2.527718 2.462940 1.538359 0.000000 3.320042 2.937129 1.475909 3.767496 4.379808 2.460161 4.676449 3.647744 0.000000 2.838204 4.306070 2.418657 4.813788 5.183605 3.766545 5.620210 4.687422 1.531888 0.000000 1.904785 4.624474 2.915430 5.061869 4.964166 4.274977 5.313702 4.507939 2.562437 1.527547 0.000000 6.207737 3.428220 2.568555 1.104721 2.203263 2.161023 3.506210 3.918472 3.954311 4.793503 5.126066 0.000000 6.736087 2.792269 3.353898 1.106738 2.185122 2.149570 2.822073 3.360210 4.577569 5.767025 6.103433 1.789139 0.000000 4.809997 3.343345 2.723122 2.177722 1.106788 2.837970 2.181670 2.801551 4.057418 4.558155 4.125419 2.499707 3.092438 0.000000 6.488612 3.939069 3.999153 2.187797 1.105608 3.501193 2.195737 3.494989 5.420324 6.158395 5.883992 2.566472 2.501018 1.783208 0.000000 5.564927 2.024900 2.116660 2.213220 3.519388 1.108933 3.893933 3.357247 2.673618 4.088989 4.918467 2.591230 2.452083 3.887495 4.362285 0.000000 6.269172 2.781946 4.329953 2.815799 2.186546 3.332525 1.107733 2.173091 5.375617 6.479468 6.319215 3.844154 2.651041 3.096919 2.514324 4.083568 0.000000 5.381885 3.447374 4.378816 3.505822 2.199879 3.940595 1.107272 2.170888 5.393070 6.143882 5.571405 4.366457 3.842967 2.509581 2.562187 4.949110 1.787455 0.000000 4.555066 2.054219 3.959986 3.905842 3.503388 3.353849 2.206135 1.102177 4.357122 5.417729 5.225762 4.941587 4.141634 3.839484 4.362829 4.075506 2.493825 2.574852 0.000000 3.174004 2.125971 2.718324 3.360336 2.824988 2.769981 2.192355 1.108455 3.216975 3.960538 3.541720 4.157857 4.054477 2.645789 3.841693 3.739580 3.099363 2.499966 1.799509 0.000000 2.909395 2.578481 2.123087 4.119735 4.557072 2.701341 4.476732 3.182431 1.106070 2.191076 2.858235 4.563529 4.827028 4.324046 5.653647 2.980282 5.139118 5.134099 3.660963 2.757513 0.000000 4.314939 3.349107 2.124119 4.094394 5.017793 2.740361 5.378379 4.380677 1.111052 2.183386 3.517257 4.172790 4.744239 4.842667 6.009544 2.482174 5.926970 6.212908 5.033316 4.148743 1.801829 0.000000 3.007616 4.982294 3.384707 5.790653 6.208957 4.605004 6.515893 5.428317 2.166215 1.105899 2.174809 5.806040 6.684171 5.617755 7.213494 4.777252 7.342535 7.030299 6.015948 4.698964 2.533872 2.506460 0.000000 3.804477 4.893891 2.657935 4.880354 5.369630 4.045478 6.079601 5.357189 2.162562 1.109796 2.133183 4.606082 5.851082 4.710572 6.235563 4.279200 6.922519 6.641714 6.202347 4.698962 3.095656 2.492706 1.786096 0.000000 2.431295 4.275349 2.542881 4.334062 4.047214 3.833428 4.527959 3.987331 2.783600 2.186940 1.098700 4.389437 5.411431 3.121019 4.896888 4.644107 5.572449 4.735557 4.831319 3.048172 3.143149 3.801172 3.098524 2.542108 0.000000 2.425421 5.722234 3.909034 6.013170 5.858182 5.315708 6.282574 5.554154 3.526614 2.199291 1.099738 5.963713 7.082267 4.927764 6.699056 5.929979 7.319663 6.447358 6.255046 4.549464 3.872876 4.364141 2.540814 2.487683 1.817516 0.000000 1.3988939 0.5505064 0.4785662 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4781 LenP2D= 16152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.444946371428 -923.497201151514 -0.052254780087 -923.644678177713 -0.147477026198 -923.645408243355 -0.000730065642 -923.651447530188 -0.006039286833 -923.651536494385 -0.000088964197 -923.651561726616 -0.000025232232 -923.651562749115 -0.000001022499 -923.651505854925 0.000056894190 -923.651506182400 -0.000000327475 -923.651506168496 0.000000013904 -923.651506198786 -0.000000030289 -923.651506199044 -0.000000000258 -923.651506199124 -0.000000000080 -923.651506199127 -0.000000000002 -923.651506199 15 9.205255179976e+02 -3.731018288106e+03 1.109276507119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26344749e-01 -4.31557362e-01 -6.29539874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005153287 0.028697511 0.021507811 0.010695526 -0.002669869 0.025570287 -0.003531848 -0.002955197 -0.018281912 0.008547367 -0.010942559 -0.000783720 -0.000613206 0.001944919 -0.008010768 0.000877855 -0.010036722 -0.003361029 0.003680646 0.008273790 -0.001132335 0.001042989 0.008808276 0.003168887 -0.002838521 -0.001044828 -0.000900420 -0.006933956 -0.011237942 0.002949385 0.004930123 -0.015306307 -0.025821396 -0.000762744 0.000342758 0.003472792 0.000142756 0.001420955 0.000950627 0.000145129 0.000447804 0.001348033 0.000401612 -0.000605490 -0.000201361 0.002934182 -0.003147747 -0.003861946 -0.000547613 -0.001317047 0.001442192 -0.001498167 0.001428632 -0.000356811 -0.001519739 0.005326385 -0.005034531 0.000315630 0.006133216 -0.002690959 -0.003998224 -0.001681846 0.001388615 -0.004550445 -0.002602705 0.004639941 0.000598295 0.002216875 -0.001480473 0.002280910 0.001963616 0.001967596 -0.005603306 -0.002599866 0.001755804 0.000958035 -0.000856612 0.001755693 0.028697511 0.007515598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.661662931183 -923.661986591970 -0.000323660787 -923.661985972485 0.000000619485 -923.661988190400 -0.000002217916 -923.661963969634 0.000024220766 -923.661964105241 -0.000000135607 -923.661964146297 -0.000000041056 -923.661964218262 -0.000000071966 -923.661964226118 -0.000000007855 -923.661964226155 -0.000000000038 -923.661964226173 -0.000000000018 -923.661964226 11 9.200422859950e+02 -3.693016086204e+03 1.090677813044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.679595 -18.763535 -18.757604 -9.988005 -9.952029 -9.941390 -9.931708 -9.913100 -9.895090 -9.893719 -9.892784 -9.158248 -6.983672 -6.970571 -6.970424 -0.957745 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1.185260 1.190078 1.202997 1.231638 1.278589 1.324464 1.355942 1.437806 1.692297 1.822123 5.917758 5.925820 5.938352 8.663695 22.434738 22.483082 22.534289 22.581847 22.593304 22.630141 22.658892 22.667377 41.525313 41.567343 217.534651 137.017173 29.117456 29.117419 15.961203 15.958506 15.959069 15.959018 15.957012 15.956591 15.958421 15.957698 21.398324 20.480201 20.497180 20.497425 2.348131 2.630643 2.186677 1.514181 1.887324 1.756195 1.776792 1.532167 1.593793 1.528574 1.411493 1.206558 1.258340 1.052810 1.232454 1.162946 1.275435 1.315384 1.463281 1.312383 1.283121 1.242783 1.522799 1.712974 1.462368 1.771151 1.200807 1.420031 2.256576 2.271142 2.123059 2.229703 2.286373 2.389246 1.734795 1.967580 1.293088 1.166353 1.153699 1.216429 1.333260 1.346087 1.266225 1.420385 1.561753 1.368459 1.459716 1.306386 1.348775 1.471494 1.282423 1.482980 1.412231 1.506304 1.392431 1.357183 1.595010 1.112740 1.549381 1.389349 1.383551 1.317652 1.449612 1.542839 1.517128 1.455006 1.865157 1.807854 1.491642 1.616308 1.731306 2.018715 1.763145 2.509461 1.895254 2.582439 2.333953 2.167172 2.393195 1.966191 2.013391 1.804685 1.807534 2.953115 2.556043 3.128156 3.219211 2.697439 2.862737 2.766174 2.766618 2.995039 2.989730 2.804639 2.910246 3.114200 2.971767 3.036380 2.995297 2.988389 2.992370 2.732290 2.618618 2.652500 2.729339 2.724122 2.780174 2.802077 2.795752 2.900385 2.777970 2.826480 2.729566 3.034751 2.765573 2.961961 5.241310 5.183129 16.533912 16.531581 16.541809 34.754363 57.405860 57.411090 57.403007 57.404593 57.399942 57.379760 57.388131 57.370351 105.844885 105.848250 561.702574 9.200422859950D+02 PT726.700S 2018-02-13T19:42:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.035734 -0.232445 -0.284425 -0.434702 -0.409433 0.002376 -0.386326 -0.323379 -0.225146 -0.382512 -0.631565 0.221025 0.203274 0.209641 0.221244 0.212233 0.206022 0.203498 0.219060 0.212309 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1.08799 1.10218 1.10913 1.12320 1.14801 1.15493 1.17330 1.18526 1.19008 1.20300 1.23164 1.27859 1.32446 1.35594 1.43781 1.69230 1.82212 5.91776 5.92582 5.93835 8.66370 22.43474 22.48308 22.53429 22.58185 22.59330 22.63014 22.65889 22.66738 41.52531 41.56734 217.53465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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0.01470 0.00437 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97383 1.01262 1.07849 0.93201 1.80265 1.79011 1.79473 0.22800 0.22885 0.22847 0.91446 0.75621 0.81549 0.99223 0.75363 0.82593 1.13241 0.85934 0.94826 0.89908 1.32850 0.95044 1.12831 0.48925 0.14476 0.36830 1.13239 0.85937 0.94057 0.92687 0.94745 1.33695 1.12809 0.16085 0.48344 0.38614 1.17426 0.81421 0.72537 0.62699 0.89535 0.89227 0.88647 0.15359 0.13388 0.12493 1.17429 0.81429 0.72363 0.62125 0.92754 0.84789 0.88263 0.20760 0.05599 0.14697 1.17461 0.81399 0.76475 0.51547 0.77177 0.84774 0.84721 0.02773 0.12188 0.10448 1.17428 0.81429 0.72528 0.60985 0.89071 0.89878 0.87536 0.14448 0.16396 0.08901 1.17442 0.81416 0.74490 0.61644 0.93784 0.73062 0.91142 0.14883 0.07794 0.15712 1.17441 0.81419 0.74474 0.60873 0.76413 0.96614 0.85423 -0.00387 0.18436 0.09544 1.17428 0.81423 0.72788 0.60588 0.90024 0.87021 0.90112 0.12780 0.09346 0.16503 1.17449 0.81412 0.73676 0.76581 0.98336 0.75824 0.83157 0.27379 0.08947 0.14226 0.51115 0.27288 0.51159 0.28478 0.51212 0.27481 0.51558 0.26845 0.51933 0.27054 0.51232 0.28240 0.51189 0.28597 0.51733 0.26668 0.51201 0.27370 0.50999 0.25551 0.51549 0.28872 0.50905 0.26655 0.50743 0.27577 0.50820 0.20669 0.51246 0.22302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.095589 -0.248663 -0.302120 -0.427323 -0.402068 0.010385 -0.385996 -0.313699 -0.202500 -0.380129 -0.569884 0.215971 0.203626 0.213072 0.215967 0.210128 0.205284 0.202148 0.215996 0.214289 0.234501 0.195792 0.224397 0.216797 0.285101 0.264517 0.00000 1.21826554e-01 -6.54990315e-01 -6.49352682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3097 -1.6648 -1.6505 2.3647 -70.5645 -73.8576 -75.9764 7.1780 0.3720 -1.4415 2.9017 -0.3914 -2.5103 7.1780 0.3720 -1.4415 59.8149 -47.5801 -11.6252 33.7485 -33.5726 -14.9938 10.5961 -11.3050 5.6439 4.1551 -2117.0172 -760.2720 -395.5780 147.9420 60.7061 112.9581 -8.5208 23.9302 -5.1974 -508.8928 -409.4045 -179.9434 -8.0437 10.6226 31.8058 0 -923.6619642 9.466E-9 1.347E-4 2.1573352,-0.2909994,-1.8663358,5.3366607,0.2765948,-1.0717405 C01 [X(C8H15Cl1O2)] 0.1218266 -0.6549903 -0.6493527 @ 0.000051303 -0.000079835 -0.000088692 0.000154373 0.000131043 -0.000054491 0.000347062 0.000025721 0.000374737 0.000011820 -0.000040811 0.000074007 -0.000017796 0.000034868 0.000044157 -0.000529784 -0.000191528 -0.000371848 -0.000120808 0.000021491 -0.000046061 -0.000020853 -0.000023855 0.000260852 0.000084342 -0.000007586 -0.000285884 -0.000050153 -0.000147338 -0.000126320 0.000004672 0.000416536 0.000324303 -0.000002981 0.000014440 0.000022908 0.000032610 -0.000065228 -0.000015545 0.000004021 -0.000019759 -0.000057232 0.000011319 -0.000014640 -0.000010260 0.000072415 -0.000081042 0.000027742 0.000007701 0.000020410 0.000018460 0.000055153 0.000006255 -0.000044471 0.000050132 0.000072532 -0.000061610 0.000001692 0.000027095 -0.000129041 -0.000085492 -0.000011858 0.000020711 -0.000020983 0.000010087 0.000141028 -0.000041568 0.000031488 0.000032157 0.000020598 0.000017899 0.000109953 -0.000057338 -0.000049659 -0.000063826 0.000038546 -0.000096725 -0.000095733 163.5374 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254954 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12910.inp" -scrdir="/scratch/" chk=000254954-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 000254954 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 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000544 0.000178 0.029373 0.010334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.050271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.6340370463 148 336 148 48 48 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.625685 0.000000 3.878734 2.428020 0.000000 5.818331 2.496775 2.408217 0.000000 5.502173 2.936882 3.008368 1.546631 0.000000 4.873227 1.460639 1.466615 1.536728 2.544777 0.000000 5.302821 2.499677 3.608124 2.535050 1.547145 2.935011 0.000000 4.211926 1.487169 2.997083 2.932093 2.527718 2.462940 1.538359 0.000000 3.320041 2.937129 1.475908 3.767496 4.379808 2.460161 4.676448 3.647744 0.000000 2.838204 4.306070 2.418657 4.813788 5.183604 3.766545 5.620209 4.687421 1.531888 0.000000 1.904785 4.624475 2.915431 5.061869 4.964166 4.274978 5.313702 4.507940 2.562437 1.527547 0.000000 6.207738 3.428220 2.568555 1.104721 2.203263 2.161023 3.506210 3.918472 3.954311 4.793503 5.126067 0.000000 6.736087 2.792269 3.353897 1.106737 2.185122 2.149569 2.822073 3.360210 4.577568 5.767025 6.103433 1.789138 0.000000 4.809998 3.343345 2.723122 2.177722 1.106787 2.837969 2.181669 2.801551 4.057417 4.558155 4.125420 2.499706 3.092437 0.000000 6.488613 3.939069 3.999153 2.187797 1.105609 3.501193 2.195737 3.494989 5.420323 6.158394 5.883992 2.566472 2.501018 1.783208 0.000000 5.564927 2.024900 2.116660 2.213221 3.519388 1.108933 3.893933 3.357247 2.673618 4.088989 4.918468 2.591231 2.452083 3.887494 4.362285 0.000000 6.269172 2.781946 4.329953 2.815799 2.186547 3.332524 1.107734 2.173091 5.375617 6.479468 6.319215 3.844154 2.651041 3.096919 2.514325 4.083568 0.000000 5.381885 3.447374 4.378816 3.505822 2.199878 3.940594 1.107271 2.170887 5.393068 6.143881 5.571405 4.366457 3.842966 2.509580 2.562187 4.949109 1.787455 0.000000 4.555067 2.054220 3.959986 3.905842 3.503389 3.353849 2.206136 1.102178 4.357122 5.417729 5.225763 4.941588 4.141635 3.839484 4.362830 4.075506 2.493825 2.574852 0.000000 3.174005 2.125971 2.718324 3.360336 2.824987 2.769980 2.192354 1.108455 3.216974 3.960537 3.541721 4.157857 4.054476 2.645789 3.841693 3.739579 3.099363 2.499965 1.799509 0.000000 2.909396 2.578481 2.123087 4.119736 4.557073 2.701342 4.476732 3.182432 1.106070 2.191076 2.858236 4.563530 4.827028 4.324046 5.653648 2.980282 5.139119 5.134099 3.660963 2.757513 0.000000 4.314938 3.349107 2.124119 4.094394 5.017793 2.740362 5.378379 4.380677 1.111052 2.183386 3.517257 4.172790 4.744239 4.842667 6.009544 2.482174 5.926970 6.212908 5.033316 4.148743 1.801829 0.000000 3.007615 4.982295 3.384707 5.790653 6.208957 4.605004 6.515893 5.428316 2.166216 1.105899 2.174809 5.806040 6.684170 5.617755 7.213494 4.777252 7.342535 7.030299 6.015948 4.698964 2.533872 2.506459 0.000000 3.804477 4.893891 2.657935 4.880354 5.369630 4.045478 6.079601 5.357189 2.162562 1.109796 2.133183 4.606082 5.851082 4.710572 6.235564 4.279200 6.922520 6.641714 6.202347 4.698962 3.095655 2.492706 1.786095 0.000000 2.431295 4.275349 2.542881 4.334062 4.047214 3.833428 4.527958 3.987331 2.783599 2.186940 1.098700 4.389437 5.411431 3.121020 4.896888 4.644107 5.572449 4.735556 4.831319 3.048171 3.143149 3.801171 3.098524 2.542109 0.000000 2.425421 5.722233 3.909034 6.013170 5.858182 5.315707 6.282573 5.554154 3.526613 2.199291 1.099737 5.963713 7.082266 4.927764 6.699056 5.929978 7.319663 6.447357 6.255046 4.549464 3.872876 4.364139 2.540813 2.487683 1.817516 0.000000 C8H15ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:5,7,10,4,11,8,9,6,1,2,3/rA:26ClOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3988940 0.5505064 0.4785661 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= 5050 NPrTT= 24585 LenC2= 4781 LenP2D= 16152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.462801685412 -923.511913049382 -0.049111363969 -923.653524257238 -0.141611207856 -923.654851987317 -0.001327730080 -923.661757893486 -0.006905906169 -923.661863217651 -0.000105324165 -923.661890882490 -0.000027664838 -923.661892436340 -0.000001553850 -923.661894760794 -0.000002324455 -923.661895087209 -0.000000326415 -923.661895055503 0.000000031707 -923.661895139848 -0.000000084345 -923.661895141551 -0.000000001704 -923.661895141659 -0.000000000108 -923.661895141700 -0.000000000041 -923.661895141680 0.000000000020 -923.661895142 16 9.200425999079e+02 -3.693016626774e+03 1.090678094679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 9.73D+01 2.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 1.20D+01 5.11D-01. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 4.62D-02 4.15D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 1.23D-05 2.72D-04. 36 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 5.46D-10 1.79D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 2.34D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.685 -1.610 103.542 -1.859 -4.661 86.192 144.289 2.608 166.317 -0.527 -15.472 146.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.100S 2018-02-13T19:46:44.000+01:00 -100.67958 -18.76352 -18.75760 -9.98799 -9.95203 -9.94139 -9.93170 -9.91310 -9.89508 -9.89373 -9.89278 -9.15824 -6.98366 -6.97056 -6.97041 -0.95774 -0.90186 -0.76667 -0.72239 -0.70360 -0.67655 -0.61132 -0.57567 -0.56615 -0.52890 -0.49197 -0.45188 -0.44680 -0.42576 -0.41785 -0.40224 -0.39102 -0.37576 -0.37249 -0.35925 -0.34084 -0.33446 -0.32422 -0.32008 -0.31368 -0.29421 -0.28859 -0.28133 -0.24873 -0.24707 -0.24047 -0.21628 -0.20816 -0.02321 0.05726 0.06540 0.09663 0.10259 0.10703 0.10880 0.11581 0.12139 0.12581 0.13837 0.14701 0.15875 0.16086 0.16827 0.17331 0.17625 0.18202 0.19784 0.20089 0.20499 0.21115 0.21555 0.21969 0.22770 0.24049 0.26903 0.27824 0.28778 0.29520 0.30241 0.30656 0.32361 0.33267 0.33873 0.35417 0.35607 0.38607 0.38871 0.40691 0.40826 0.42317 0.43420 0.43980 0.46813 0.47704 0.48974 0.52830 0.57325 0.59108 0.62097 0.68105 0.71257 0.73640 0.77879 0.83449 0.84974 0.85415 0.86578 0.89990 0.91429 0.92992 0.94164 0.97053 0.98822 1.02018 1.03379 1.04832 1.08801 1.10217 1.10914 1.12320 1.14801 1.15494 1.17331 1.18527 1.19008 1.20299 1.23163 1.27860 1.32447 1.35594 1.43781 1.69229 1.82214 5.91774 5.92586 5.93837 8.66369 22.43474 22.48308 22.53429 22.58185 22.59330 22.63014 22.65889 22.66737 41.52532 41.56735 217.53466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.095595 -0.248834 -0.302153 -0.427011 -0.402531 0.010662 -0.385913 -0.313423 -0.202424 -0.380204 -0.569949 0.215928 0.203528 0.213169 0.216037 0.210032 0.205261 0.202136 0.215924 0.214208 0.234476 0.195798 0.224400 0.216814 0.285123 0.264540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.095595 -0.248834 -0.302153 -0.007555 0.026675 0.220694 0.021484 0.116709 0.227851 0.061010 -0.020287 0.00000 -2.23454224e-01 -6.64125112e-01 6.12085107e-01 1.03684501e+02 -1.60982583e+00 1.03541733e+02 -1.85927966e+00 -4.66077068e+00 8.61917658e+01 -26.7264 -10.8355 -0.0034 -0.0034 -0.0029 5.8942 25.8802 36.4714 78.1747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3405 36.2948 78.1412 111.5195 144.1899 197.2954 205.9961 251.4230 285.2527 342.2765 372.6969 413.2642 468.1856 494.4744 541.3207 595.1343 665.6303 765.9272 770.5025 802.5584 845.6446 859.2227 872.4499 891.7727 926.1166 948.5926 1004.6599 1013.9775 1029.0281 1039.1943 1053.3053 1107.9368 1109.5157 1116.6105 1154.3842 1171.8303 1181.6588 1187.1901 1252.3685 1259.2955 1269.6458 1293.4325 1304.5256 1328.1102 1341.0397 1344.8814 1351.6760 1363.0915 1365.0120 1378.3725 1435.4179 1440.8110 1445.2997 1455.6314 1462.7848 1475.3971 1485.8946 2954.6527 2982.9550 2983.3728 2986.2416 2987.7363 2994.5117 3007.6502 3040.2462 3043.1581 3055.7065 3056.3385 3068.8068 3070.8306 3085.2696 3154.7600 4.0762 7.7826 4.1893 3.3634 2.9619 3.0055 2.6999 2.9205 2.3880 2.1373 2.0454 3.7627 2.8834 2.5097 3.0731 4.0016 3.1623 2.6340 2.3313 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