Gaussian 09 GINC-KIMIK2133 CBGUSER 000085786 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32129.inp" -scrdir="/scratch/" chk=000085786.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 9 10 9 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.7845 1.3676 1.4312 1.2238 1.5345 1.5299 1.0961 1.0957 1.5324 1.0979 1.0976 1.5204 1.0962 1.0963 1.5161 1.0953 1.0947 1.0945 1.0947 1.0933 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 18 18 19 2 2 3 2 2 2 21 21 22 2 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 10 10 10 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 3 7 7 21 22 23 22 23 23 115.5899 111.0481 110.139 110.1348 109.0656 109.1527 107.211 114.8231 109.1663 108.4871 109.0687 108.8823 106.0515 111.5119 109.8703 109.865 109.0392 109.2082 107.2439 111.338 109.2309 105.6589 112.711 109.9023 107.6963 111.0104 110.2646 110.9872 108.0816 108.3088 108.0821 125.3527 109.0285 125.6187 108.1126 110.2581 110.2167 108.7328 108.7188 110.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 17 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 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 9 9 9 9 9 9 3 7 21 22 23 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 0.0053 179.8733 179.914 61.1697 -61.3824 177.9591 -59.2308 55.9114 57.0338 179.8439 -65.0139 -61.0089 61.8013 176.9435 178.2452 57.2286 -60.5286 -60.1992 178.7841 61.0269 56.6371 -64.3795 177.8632 65.0121 -58.1382 -178.2692 -57.8504 178.9992 58.8683 -173.1546 63.6951 -56.4359 -60.3478 179.9023 60.1667 61.1525 -58.5974 -178.3331 178.0445 58.2946 -61.441 174.3427 -5.7897 -61.3406 118.527 60.0522 -120.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3853 LenP2D= 12951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.32D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00209 0.00364 0.00469 0.00491 0.01229 0.01999 0.03272 0.03575 0.03630 0.03899 0.04402 0.04761 0.04877 0.04909 0.05547 0.05601 0.06092 0.08182 0.08379 0.08780 0.09983 0.10767 0.11204 0.12104 0.12234 0.12774 0.13698 0.15612 0.16001 0.16014 0.16069 0.16093 0.17736 0.19892 0.20195 0.21838 0.22268 0.24511 0.25709 0.27375 0.28277 0.28586 0.29647 0.30424 0.30858 0.31728 0.33967 0.33980 0.34093 0.34146 0.34181 0.34259 0.34280 0.34284 0.34336 0.34370 0.34475 0.35415 0.35704 0.38290 0.50833 0.85150 RFO step: Lambda=-1.97004781D-08. 1 2 0.00102865 0.00000062 0.00000056 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.62602 2.63549 2.80500 2.36274 2.91972 2.92138 2.08694 2.09249 2.89450 2.09343 2.10176 2.91693 2.09730 2.09711 2.88643 2.07893 2.09059 2.08920 2.09036 2.07574 2.08395 2.08411 2.01841 1.94557 1.91616 1.90396 1.91972 1.91086 1.86578 2.05104 1.90794 1.90544 1.87405 1.85873 1.85700 1.96442 1.91084 1.90959 1.91084 1.90907 1.85590 1.92766 1.85037 1.78891 2.02403 1.95452 1.90096 1.93720 1.94582 1.93637 1.88199 1.87728 1.88246 2.15279 1.90761 2.22266 1.82819 1.91851 1.92424 1.94130 1.94335 1.90724 0.06139 -3.09558 -3.13008 1.06602 -1.03764 -3.13236 -0.99184 1.03302 1.01911 -3.12355 -1.09870 -1.02008 1.12044 -3.13789 3.12526 0.99585 -1.03165 -1.02826 3.12551 1.09801 1.01701 -1.11240 -3.13990 0.99834 -1.10666 2.98019 -1.15940 3.01878 0.82244 3.14017 1.03517 -1.16117 -1.04787 3.13685 1.03836 1.08154 -1.01692 -3.11542 3.10875 1.01029 -1.08821 1.54803 -1.60972 -2.58905 0.53638 -0.36582 2.75961 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00008 0.00000 0.00002 0.00005 0.00001 0.00000 0.00010 -0.00002 0.00005 -0.00005 -0.00011 0.00002 0.00008 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00009 -0.00020 0.00000 0.00011 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00003 0.00010 0.00002 -0.00001 -0.00001 0.00006 0.00003 -0.00010 0.00043 0.00053 -0.00015 -0.00024 -0.00010 0.00045 0.00044 0.00048 0.00044 0.00043 0.00047 0.00043 0.00042 0.00046 0.00032 0.00028 0.00034 0.00030 0.00027 0.00032 0.00033 0.00030 0.00035 -0.00011 0.00000 -0.00006 -0.00012 -0.00001 -0.00007 -0.00007 0.00004 -0.00002 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 0.00012 0.00012 0.00012 -0.00153 -0.00143 -0.00149 -0.00138 -0.00143 -0.00132 -0.00009 0.00008 0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00006 -0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00012 0.00002 0.00011 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00007 -0.00006 -0.00003 0.00000 0.00000 0.00002 0.00007 0.00005 0.00015 0.00039 0.00044 0.00037 0.00008 0.00013 0.00005 0.00014 0.00019 0.00011 0.00013 0.00017 0.00009 0.00047 0.00041 0.00045 0.00041 0.00035 0.00039 0.00042 0.00036 0.00040 0.00019 0.00026 0.00021 0.00016 0.00024 0.00019 0.00020 0.00027 0.00022 0.00009 0.00009 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00014 0.00064 0.00075 0.00063 0.00074 0.00068 0.00079 -0.00012 0.00009 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00009 -0.00002 0.00006 0.00002 0.00003 0.00001 0.00013 -0.00003 0.00003 -0.00002 -0.00009 -0.00003 0.00013 -0.00006 -0.00007 0.00004 -0.00003 -0.00002 0.00011 -0.00032 0.00002 0.00021 -0.00002 -0.00004 0.00006 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00011 0.00017 -0.00004 -0.00003 -0.00001 0.00006 0.00005 -0.00004 0.00048 0.00069 0.00024 0.00020 0.00027 0.00053 0.00057 0.00053 0.00058 0.00062 0.00058 0.00055 0.00059 0.00055 0.00079 0.00070 0.00079 0.00071 0.00062 0.00072 0.00075 0.00066 0.00075 0.00007 0.00026 0.00015 0.00005 0.00023 0.00012 0.00013 0.00032 0.00020 0.00022 0.00022 0.00024 0.00026 0.00026 0.00028 0.00024 0.00024 0.00026 -0.00090 -0.00068 -0.00086 -0.00064 -0.00075 -0.00053 3.62590 2.63558 2.80503 2.36276 2.91970 2.92137 2.08694 2.09252 2.89450 2.09344 2.10177 2.91688 2.09731 2.09713 2.88644 2.07893 2.09060 2.08921 2.09036 2.07573 2.08396 2.08412 2.01836 1.94548 1.91613 1.90402 1.91974 1.91089 1.86579 2.05117 1.90791 1.90547 1.87403 1.85864 1.85697 1.96456 1.91078 1.90952 1.91088 1.90904 1.85588 1.92777 1.85005 1.78893 2.02425 1.95450 1.90093 1.93726 1.94580 1.93638 1.88197 1.87726 1.88245 2.15274 1.90751 2.22283 1.82815 1.91848 1.92423 1.94136 1.94340 1.90721 0.06186 -3.09490 -3.12984 1.06622 -1.03737 -3.13183 -0.99127 1.03355 1.01969 -3.12293 -1.09812 -1.01953 1.12103 -3.13734 3.12605 0.99654 -1.03086 -1.02755 3.12613 1.09872 1.01777 -1.11174 -3.13915 0.99842 -1.10640 2.98034 -1.15936 3.01901 0.82256 3.14031 1.03549 -1.16096 -1.04765 3.13707 1.03859 1.08180 -1.01666 -3.11514 3.10899 1.01053 -1.08795 1.54714 -1.61040 -2.58991 0.53574 -0.36658 2.75907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003345 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235872e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 9 10 9 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.9188 1.3946 1.4843 1.2503 1.545 1.5459 1.1044 1.1073 1.5317 1.1078 1.1122 1.5436 1.1098 1.1097 1.5274 1.1001 1.1063 1.1056 1.1062 1.0984 1.1028 1.1029 -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 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 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 18 18 19 2 2 3 2 2 2 21 21 22 2 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 10 10 10 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 3 7 7 21 22 23 22 23 23 115.6464 111.4729 109.7877 109.0889 109.9918 109.484 106.9014 117.5157 109.3171 109.1739 107.3754 106.4975 106.3984 112.5532 109.4831 109.4115 109.4833 109.3818 106.3355 110.4467 106.0185 102.4968 115.9685 111.9859 108.9173 110.9936 111.4872 110.9458 107.83 107.5602 107.8569 123.346 109.2983 127.349 104.7475 109.9227 110.2507 111.2281 111.3455 109.277 -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 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 10 10 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 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 9 9 9 9 9 3 7 21 22 23 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3.5173 -177.3639 -179.3402 61.0786 -59.4523 -179.4712 -56.8281 59.1875 58.3905 -178.9664 -62.9508 -58.4465 64.1966 -179.7878 179.0643 57.0578 -59.1095 -58.9152 179.0783 62.9111 58.2705 -63.736 -179.9032 57.2008 -63.4071 170.7521 -66.4288 172.9634 47.1225 179.9188 59.3109 -66.5299 -60.0387 179.7282 59.4934 61.9677 -58.2654 -178.5002 178.1182 57.8851 -62.3497 88.6957 -92.2303 -148.3415 30.7325 -20.9602 -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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.917644 0.000000 2.902891 2.303254 0.000000 3.276083 3.560435 3.669817 0.000000 2.742796 2.904819 3.505189 1.534477 0.000000 4.659578 4.661746 5.134859 1.529933 2.526190 0.000000 1.784530 2.349715 2.440799 2.584040 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0.00021 0.00391 -0.00023 -0.00001 0.00005 0.00004 -0.00022 -0.00004 -0.00005 -0.00014 0.00011 0.00292 -0.00021 0.00163 -0.00192 0.00208 0.00923 -0.01840 -0.01486 0.03945 -0.02952 -0.05045 0.01953 0.01948 0.06599 0.03682 0.00046 -0.03561 0.03547 0.06513 -0.05142 -0.09567 -0.00624 0.01559 -0.01357 -0.00452 0.13421 0.00393 0.03474 -0.00693 -0.13384 -0.03007 -0.51194 0.44193 -0.82130 -0.23863 0.36406 0.56048 -0.12847 0.00620 0.21095 0.92010 -0.30051 1.51106 0.02199 -0.11676 -0.28407 -0.25174 0.64012 0.22092 0.09825 0.14727 0.33897 -0.19560 -0.20869 0.02309 0.15100 -0.08816 -0.19559 0.28516 0.29175 -0.01285 -0.01963 0.10183 -0.15478 0.11651 0.15813 -0.19228 0.17059 -0.29077 -0.10194 0.05645 0.16909 -0.18645 0.00046 -0.50325 -0.23996 0.15421 -0.48590 0.31813 -0.23722 -0.74638 0.09857 -1.21967 0.24128 -0.41538 0.07916 -0.48668 -0.40732 -0.25256 -0.27063 -0.98574 1.61505 0.70472 -0.60259 -0.56410 0.20155 -0.03914 -0.43548 -0.00658 -0.31665 0.05893 -0.22306 -0.18247 0.28918 0.39200 0.01943 -0.00971 0.00552 0.01277 0.02941 -0.17558 0.02333 -0.00558 -0.02068 0.00961 0.00351 0.05890 -0.00234 0.00294 -0.00001 -0.00006 0.00002 -0.00011 -0.00016 -0.00051 -0.00005 -0.00006 -0.00002 -0.00001 -0.00016 0.00004 0.00000 -0.00002 0.01209 -0.01292 -0.00636 -0.00893 0.06426 0.05904 0.06276 -0.05440 -0.04179 0.10448 0.00859 0.11674 -0.04577 -0.01990 -0.09976 0.02933 0.09132 -0.00711 -0.09005 -0.08265 -0.01894 -0.10356 0.00785 0.00988 0.00251 0.01257 -0.11658 -0.00917 -0.02758 -0.00111 0.03919 0.00077 -0.02519 0.00978 -0.02371 0.01621 0.03549 0.03231 0.00429 -0.00938 0.04186 -0.05854 -0.05836 -0.09812 0.05057 -0.01187 -0.02622 0.00115 -0.00733 0.02624 0.04631 0.01486 0.00256 -0.01990 -0.02712 0.00312 0.02902 -0.04051 -0.01738 0.00078 0.04734 0.00465 -0.01469 0.02045 0.01428 0.00960 0.06642 0.00790 0.13679 -0.07980 -0.05183 -0.00839 0.06301 -0.05536 0.02541 -0.10353 0.00146 0.02889 0.01874 0.04731 0.00431 0.04242 -0.07424 0.15435 -0.09195 0.18579 0.02716 0.16455 0.00992 -0.78044 0.09074 -0.23922 -0.23028 1.09816 0.05491 -0.02539 0.08966 0.02293 -0.27128 -0.02773 -0.15202 -0.10922 0.19730 -0.00892 0.00717 0.13068 -0.00331 -0.00521 -0.00375 0.01331 0.00754 0.02690 -0.00335 0.00385 0.00296 -0.00223 0.00034 0.00528 -0.00428 0.00244 -0.00001 -0.00086 -0.00034 -0.00065 0.00013 0.00385 0.00026 0.00020 0.00004 0.00002 -0.00034 -0.00001 0.00006 -0.00008 0.00114 0.00304 -0.00043 0.00026 -0.00171 0.00178 0.00962 -0.01708 -0.01732 0.04175 0.01215 0.05652 -0.02982 -0.02034 -0.05459 0.01260 0.05715 -0.00816 -0.05785 -0.05277 -0.02465 -0.10636 0.01133 0.01004 -0.00177 0.01805 -0.13081 -0.01217 -0.03272 -0.00728 0.12898 -0.03491 -0.45114 0.50143 -0.83790 0.12536 0.52525 0.52630 0.05646 -0.20406 0.43975 -0.68683 -0.56471 -1.37695 0.64338 -0.12210 -0.39192 -0.18389 0.08934 0.44037 0.36317 0.27635 0.09873 -0.15201 -0.23132 -0.00461 0.25663 -0.28164 -0.12757 0.03106 0.09737 0.04009 -0.07610 0.05074 -0.01370 0.08083 0.13139 -0.05056 0.34590 -0.35830 -0.15969 0.05172 0.13266 -0.22720 -0.03782 -0.59509 -0.26921 0.32377 0.04292 0.32760 -0.19429 -1.02240 0.68376 -0.63250 0.30894 -0.39841 0.00112 -0.40007 0.02885 0.95896 -0.17223 0.69372 0.15985 -1.92178 -0.42393 -0.40030 -0.08368 -0.05179 0.06095 -0.02763 0.20237 0.02083 0.04142 0.02216 0.39280 0.46705 0.00492 -0.00828 0.00740 0.02209 0.01933 -0.17492 0.01154 -0.01278 -0.00433 -0.00276 0.00244 0.06637 -0.00087 0.00476 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97393 1.01159 1.08335 0.92482 1.80296 1.78783 1.79777 0.22724 0.22861 0.22768 0.92679 0.73315 0.86091 0.95556 0.64819 0.82724 1.13230 0.85937 0.94747 0.87086 1.21033 1.03413 1.21100 0.40103 0.17640 0.39835 1.13251 0.85915 0.97906 0.83826 1.06988 1.26006 1.06009 0.35671 0.41572 0.21688 1.17425 0.81423 0.72531 0.60567 0.87577 0.92117 0.88219 0.07114 0.16597 0.11318 1.17427 0.81420 0.72554 0.60872 0.84528 0.92861 0.89957 0.04486 0.17929 0.13908 1.17426 0.81427 0.72595 0.59147 0.87309 0.91515 0.88796 0.07605 0.17355 0.12322 1.17433 0.81391 0.71915 0.81921 0.93042 0.78835 0.90061 0.14983 0.08663 0.18176 1.17422 0.81434 0.72641 0.67168 0.90820 0.92198 0.89395 0.19558 0.22399 0.16881 1.17455 0.81395 0.80449 0.19451 0.79258 0.82567 0.85272 0.12780 0.04137 0.08047 1.17428 0.81435 0.75118 0.65872 0.90503 0.82252 0.94016 0.15542 0.12624 0.17031 0.51952 0.27575 0.51560 0.26696 0.51503 0.24697 0.51341 0.25911 0.51895 0.28063 0.51932 0.28285 0.51132 0.17759 0.51503 0.26859 0.51602 0.26547 0.51533 0.27288 0.51578 0.24619 0.51363 0.24207 0.51398 0.24401 0.3907 -2.8960 -2.3562 3.7538 -64.6606 -67.2756 -71.4032 6.1369 3.4354 -3.1836 3.1192 0.5042 -3.6234 6.1369 3.4354 -3.1836 -25.5677 -63.8227 -11.6772 -14.2664 -26.3138 -11.5346 2.8639 -11.6061 -1.9212 4.7557 -1738.2096 -915.5073 -291.0120 72.6701 -6.0611 68.8383 3.8352 0.2731 -9.9417 -420.9636 -365.8903 -192.7683 -3.2415 -0.1340 11.7161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370908 0.000000 3.529703 2.329237 0.000000 3.308025 4.598015 3.155048 0.000000 2.842774 3.712828 3.045164 1.545049 0.000000 4.704113 5.982511 4.480133 1.545930 2.554561 0.000000 1.918807 2.384554 2.492694 2.630581 1.531704 3.970880 0.000000 5.626012 7.069546 5.250978 2.569624 3.937924 1.543573 5.197302 0.000000 2.762679 1.394643 1.250311 3.251468 2.593851 4.659291 1.527434 5.686188 0.000000 4.602272 1.484342 2.741117 5.637765 4.973410 7.006863 3.766155 7.942675 2.437267 0.000000 3.672905 4.340935 2.448161 1.104363 2.182219 2.185611 2.888639 2.812354 2.948016 5.134969 0.000000 2.841232 4.896793 3.588068 1.107297 2.175382 2.181268 2.879211 2.800554 3.605574 5.960214 1.776727 0.000000 3.040604 4.450969 4.110630 2.178707 1.107794 2.766642 2.141674 4.206261 3.506140 5.822711 3.093226 2.530795 0.000000 3.813655 3.807480 3.148316 2.180126 1.112203 2.785093 2.133225 4.228024 2.803615 4.952734 2.531430 3.092106 1.777606 0.000000 4.807754 6.446078 5.251764 2.183149 2.772113 1.109842 4.224786 2.181084 5.205799 7.614186 3.099048 2.537907 2.520976 3.101179 0.000000 5.347390 6.044218 4.554225 2.182149 2.787406 1.109741 4.240813 2.179697 4.781865 6.995268 2.537321 3.096357 3.095944 2.555796 1.776540 0.000000 2.409489 2.399225 3.312720 3.569209 2.195014 4.745680 1.100123 6.090581 2.152413 3.877033 3.920776 3.835455 2.421473 2.533032 4.832236 4.912286 0.000000 5.408758 7.311986 5.564720 2.836818 4.261942 2.197743 5.369844 1.106293 5.939889 8.219256 3.177314 2.615334 4.430624 4.794998 2.546026 3.106734 6.290923 0.000000 6.619529 8.033912 6.242151 3.534543 4.752760 2.203416 6.119982 1.105558 6.664926 8.919753 3.827195 3.818489 4.886765 4.910689 2.529246 2.525226 6.940052 1.787495 0.000000 5.890373 6.952859 4.902532 2.831755 4.268135 2.197045 5.377522 1.106169 5.564561 7.640669 2.623915 3.157839 4.779951 4.456973 3.107301 2.546167 6.348317 1.784916 1.787700 0.000000 5.184416 2.059107 3.804306 6.563660 5.744885 7.932668 4.440880 8.942711 3.314412 1.098435 6.147847 6.859491 6.486543 5.706093 8.463833 7.907492 4.307690 9.207014 9.911077 8.689929 0.000000 4.572264 2.129540 2.756460 5.730015 5.317769 7.163528 4.110561 7.927618 2.732185 1.102776 5.134057 5.903617 6.206744 5.458853 7.828601 7.271869 4.424506 8.099276 8.955681 7.553481 1.816556 0.000000 5.277567 2.133733 2.696471 5.683839 5.089954 6.917184 4.138238 7.823032 2.725495 1.102862 5.065745 6.177206 6.022608 4.856189 7.613141 6.750614 4.316060 8.230678 8.740718 7.430534 1.817899 1.798735 0.000000 1.6402031 0.5413339 0.4546985 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3797 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.09D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.144865641379 -884.127720810731 0.017144830648 -884.311874342348 -0.184153531617 -884.169489844066 0.142384498282 -884.389501518269 -0.220011674203 -884.411934967670 -0.022433449401 -884.412180163134 -0.000245195464 -884.412218274490 -0.000038111356 -884.412222307774 -0.000004033284 -884.412102183419 0.000120124355 -884.412102329985 -0.000000146566 -884.412102349970 -0.000000019985 -884.412102420565 -0.000000070595 -884.412102425861 -0.000000005296 -884.412102426136 -0.000000000276 -884.412102426206 -0.000000000069 -884.412102426207 -0.000000000002 -884.412102426 17 8.816847966717e+02 -3.367451121041e+03 9.597601790374e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53731157e-01 -1.13936946e+00 -9.27015621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004737933 0.033046869 0.017655992 0.008416313 0.000656430 -0.021510388 -0.014622174 -0.003405608 0.031991210 -0.000618993 0.002109010 -0.006488772 0.003479829 -0.001775836 0.000839130 -0.001961784 0.000737302 0.002738359 -0.000979655 -0.017960580 -0.020108769 0.005281229 -0.002525322 0.000252736 0.013619328 0.012314282 -0.014263626 -0.012251729 -0.020191288 0.006090459 -0.003991617 -0.005124684 0.004975658 -0.000168846 0.005477031 0.004727095 0.001193157 0.005742095 -0.002445904 -0.004349093 -0.004738335 -0.003506083 0.002407828 0.005243686 -0.005753095 -0.001739634 -0.005297494 -0.006014147 -0.001699446 -0.000360188 -0.005797960 0.001696636 0.004850705 0.004944215 0.007198239 -0.003185089 -0.000080389 -0.002394345 -0.004717679 0.004979116 0.001976805 -0.001058522 -0.006210592 -0.005038665 0.001288022 0.005467004 -0.000191315 -0.001124808 0.007518752 0.033046869 0.009238541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.421828956143 -884.422244948539 -0.000415992396 -884.422246146619 -0.000001198079 -884.422243325546 0.000002821072 -884.422247621519 -0.000004295973 -884.422326224830 -0.000078603311 -884.422326361910 -0.000000137080 -884.422326316988 0.000000044922 -884.422326369683 -0.000000052695 -884.422326372956 -0.000000003273 -884.422326373080 -0.000000000123 -884.422326373091 -0.000000000011 -884.422326373066 0.000000000024 -884.422326373 13 8.810138549893e+02 -3.331756214268e+03 9.424475050952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -100.692102 -18.821176 -18.775667 -10.044166 -9.980737 -9.959123 -9.913674 -9.888797 -9.884318 -9.877179 -9.170590 -6.996570 -6.982831 -6.982375 -1.022607 -0.944836 -0.785258 -0.717728 -0.690459 -0.667981 -0.616702 -0.563157 -0.518552 -0.504039 -0.464962 -0.440425 -0.427726 -0.416373 -0.399199 -0.389593 -0.383103 -0.365776 -0.356161 -0.344430 -0.321946 -0.318611 -0.304817 -0.290490 -0.283789 -0.278765 -0.271306 -0.264375 -0.253252 -0.234713 -0.089341 -0.003000 0.034822 0.082306 0.091252 0.096368 0.113035 0.125011 0.137742 0.145560 0.154828 0.156361 0.163274 0.170722 0.177475 0.181571 0.184800 0.202276 0.205031 0.210754 0.222924 0.232932 0.241127 0.255568 0.261600 0.280565 0.284594 0.296139 0.298144 0.311669 0.326165 0.347741 0.365582 0.376564 0.379660 0.390619 0.422594 0.432800 0.447528 0.476388 0.480730 0.497906 0.524300 0.601886 0.620706 0.654611 0.680397 0.695064 0.718541 0.725364 0.784369 0.807883 0.827464 0.843928 0.864221 0.879244 0.921810 0.978151 0.990441 1.006963 1.023115 1.036165 1.046167 1.063256 1.079890 1.088503 1.105380 1.145541 1.167491 1.190151 1.259351 1.261832 1.286727 1.423133 1.633487 1.700300 5.907037 5.921511 5.937171 8.701670 22.371428 22.494657 22.507990 22.570000 22.623233 22.653527 22.675852 41.484728 41.529278 217.576427 137.017097 29.115940 29.116877 15.957299 15.957709 15.958438 15.957564 15.959004 15.957843 15.957698 21.398594 20.479752 20.497492 20.498113 2.492263 2.828102 2.089935 1.727437 2.032160 1.557608 1.632541 1.529901 1.300531 1.800826 1.398061 1.384545 1.632514 1.054473 1.642812 1.376366 1.308270 1.196015 1.243289 1.538110 1.603014 1.883617 1.301899 1.379012 1.295850 1.203163 2.255542 2.301997 2.296081 2.391570 2.466144 2.380811 2.057917 1.215313 1.220988 1.029916 1.234526 1.611618 1.150156 1.361028 1.356405 1.349235 1.079279 1.239127 1.229781 0.910956 1.184513 1.448660 1.416592 1.593535 1.214512 1.608078 1.326787 1.495952 1.568750 1.260100 1.685308 1.360491 1.666799 1.664953 1.765252 1.429189 1.699193 1.968565 1.801751 1.927180 2.274385 1.535309 2.357163 2.372643 2.489315 2.736490 2.089540 2.172816 2.763306 2.425318 2.554297 2.594305 3.036955 3.003248 2.843855 2.734893 2.761544 2.994898 2.942943 2.847712 3.055096 3.014253 3.013011 2.818013 2.636505 2.622870 2.867200 2.897236 2.809934 2.591394 2.632444 2.605995 3.160436 2.570572 2.829341 2.711024 2.897958 2.755472 5.072894 5.384827 16.519122 16.531354 16.560549 34.768349 57.407832 57.391864 57.410220 57.405810 57.393905 57.383263 57.373334 105.849949 105.841689 561.761885 8.810138549893D+02 PT1514.400S 2017-06-14T03:23:48.000+02:00 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 Cl O O C C C C C C C H H H H H H H H H H H H H 0.014520 -0.241236 -0.188329 -0.348895 -0.359415 -0.354967 -0.564199 -0.699155 0.291898 -0.518225 0.204731 0.217444 0.238000 0.227483 0.200427 0.197831 0.311092 0.216375 0.218506 0.211786 0.238022 0.244299 0.242008 0.00000 -9.95912 -9.91367 -9.88880 -9.88432 -9.87718 -9.17059 -6.99657 -6.98283 -6.98238 -1.02261 -0.94484 -0.78526 -0.71773 -0.69046 -0.66798 -0.61670 -0.56316 -0.51855 -0.50404 -0.46496 -0.44043 -0.42773 -0.41637 -0.39920 -0.38959 -0.38310 -0.36578 -0.35616 -0.34443 -0.32195 -0.31861 -0.30482 -0.29049 -0.28379 -0.27876 -0.27131 -0.26438 -0.25325 -0.23471 -0.08934 -0.00300 0.03482 0.08231 0.09125 0.09637 0.11303 0.12501 0.13774 0.14556 0.15483 0.15636 0.16327 0.17072 0.17748 0.18157 0.18480 0.20228 0.20503 0.21075 0.22292 0.23293 0.24113 0.25557 0.26160 0.28056 0.28459 0.29614 0.29814 0.31167 0.32617 0.34774 0.36558 0.37656 0.37966 0.39062 0.42259 0.43280 0.44753 0.47639 0.48073 0.49791 0.52430 0.60189 0.62071 0.65461 0.68040 0.69506 0.71854 0.72536 0.78437 0.80788 0.82746 0.84393 0.86422 0.87924 0.92181 0.97815 0.99044 1.00696 1.02312 1.03617 1.04617 1.06326 1.07989 1.08850 1.10538 1.14554 1.16749 1.19015 1.25935 1.26183 1.28673 1.42313 1.63349 1.70030 5.90704 5.92151 5.93717 8.70167 22.37143 22.49466 22.50799 22.57000 22.62323 22.65353 22.67585 41.48473 41.52928 217.57643 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 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 -100.69210 -18.82118 -18.77567 -10.04417 -9.98074 -9.95912 -9.91367 -9.88880 -9.88432 -9.87718 -9.17059 -6.99657 -6.98283 -6.98238 -1.02261 -0.94484 -0.78526 -0.71773 -0.69046 -0.66798 -0.61670 -0.56316 -0.51855 -0.50404 -0.46496 -0.44043 -0.42773 -0.41637 -0.39920 -0.38959 -0.38310 -0.36578 -0.35616 -0.34443 -0.32195 -0.31861 -0.30482 -0.29049 -0.28379 -0.27876 -0.27131 -0.26438 -0.25325 -0.23471 -0.08934 -0.00300 0.03482 0.08231 0.09125 0.09637 0.11303 0.12501 0.13774 0.14556 0.15483 0.15636 0.16327 0.17072 0.17748 0.18157 0.18480 0.20228 0.20503 0.21075 0.22292 0.23293 0.24113 0.25557 0.26160 0.28056 0.28459 0.29614 0.29814 0.31167 0.32617 0.34774 0.36558 0.37656 0.37966 0.39062 0.42259 0.43280 0.44753 0.47639 0.48073 0.49791 0.52430 0.60189 0.62071 0.65461 0.68040 0.69506 0.71854 0.72536 0.78437 0.80788 0.82746 0.84393 0.86422 0.87924 0.92181 0.97815 0.99044 1.00696 1.02312 1.03617 1.04617 1.06326 1.07989 1.08850 1.10538 1.14554 1.16749 1.19015 1.25935 1.26183 1.28673 1.42313 1.63349 1.70030 5.90704 5.92151 5.93717 8.70167 22.37143 22.49466 22.50799 22.57000 22.62323 22.65353 22.67585 41.48473 41.52928 217.57643 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00114 0.00002 0.00000 0.00062 0.00017 0.02304 0.01639 0.01851 -0.00668 -0.00913 0.00297 -0.00038 0.00492 -0.00437 -0.00534 0.00164 -0.00111 -0.00346 0.00375 -0.00051 0.00009 0.00067 0.00253 0.00163 0.00060 0.00077 0.00042 0.00037 0.00039 -0.00015 0.00017 0.00003 0.00005 -0.00613 -0.00602 0.00237 0.00267 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H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22402 0.97433 1.01178 1.08448 0.93253 1.80268 1.78806 1.79629 0.22762 0.22926 0.22828 0.91882 0.72742 0.83625 0.97910 0.71170 0.83887 1.13243 0.85925 0.95516 0.89099 1.01419 1.18014 1.21450 0.18938 0.38709 0.43404 1.13255 0.85913 0.97931 0.85102 1.25991 1.08327 1.02994 0.42176 0.30453 0.29666 1.17428 0.81427 0.72372 0.61915 0.85496 0.93841 0.87045 0.04780 0.19995 0.10919 1.17430 0.81422 0.72516 0.62021 0.83578 0.92496 0.89920 0.01151 0.18292 0.15306 1.17431 0.81430 0.72425 0.60817 0.85774 0.91381 0.87793 0.06673 0.17999 0.12553 1.17452 0.81388 0.72481 0.83123 0.93592 0.74125 0.86205 0.13073 0.09600 0.18197 1.17426 0.81437 0.72473 0.68607 0.89908 0.91802 0.88305 0.19507 0.23443 0.16759 1.17466 0.81400 0.80641 0.22709 0.80295 0.83573 0.79318 0.03609 0.06842 0.12471 1.17437 0.81433 0.75227 0.67503 0.85251 0.84522 0.93178 0.15336 0.13095 0.17431 0.51039 0.24307 0.51086 0.28666 0.51134 0.26120 0.50742 0.28734 0.51412 0.29634 0.51414 0.29376 0.50874 0.18236 0.51068 0.27674 0.51149 0.27437 0.51052 0.27463 0.51262 0.24890 0.50923 0.24299 0.50934 0.24750 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.055337 -0.257179 -0.218088 -0.352180 -0.341312 -0.342767 -0.492376 -0.696650 0.316757 -0.504125 0.246545 0.202482 0.227459 0.205240 0.189542 0.192097 0.308901 0.212580 0.214144 0.214849 0.238472 0.247784 0.243161 0.00000 -3.42178555e-01 -5.26732185e-01 -7.13651459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8697 -1.3388 -1.8139 2.4164 -58.9739 -70.6115 -67.7279 6.6717 -1.3820 1.1837 6.7972 -4.8404 -1.9568 6.6717 -1.3820 1.1837 -54.4462 -1.6862 3.8814 -10.4849 -23.7620 7.4453 -4.3643 5.4153 -1.0008 -0.0055 -2233.4660 -644.7141 -265.5392 21.0153 -97.7204 -54.3862 26.1949 -76.1247 10.0284 -471.3155 -453.5981 -149.1089 2.9605 -21.4896 -27.9800 0 -884.4223264 3.839E-9 1.184E-5 5.0535612,-3.598693,-1.4548682,4.9602273,-1.0274833,0.8800825 C01 [X(C7H13Cl1O2)] -0.3421786 -0.5267322 -0.7136515 @ -0.000007888 -0.000042092 -0.000012298 -0.000036611 0.000005489 -0.000011741 -0.000008241 -0.000014702 0.000016093 0.000004656 -0.000000467 -0.000015363 0.000014354 -0.000004996 0.000014015 0.000005176 0.000006869 0.000015132 -0.000008319 0.000033743 0.000000476 -0.000004568 0.000001071 -0.000018953 0.000039432 0.000010918 0.000012487 -0.000009769 -0.000006336 0.000008959 0.000002992 0.000005036 -0.000000548 -0.000001736 0.000005920 0.000003035 -0.000001225 0.000002423 -0.000004780 -0.000007797 -0.000002136 -0.000006117 -0.000003434 0.000005486 -0.000006932 -0.000003655 -0.000001861 -0.000007464 -0.000001555 -0.000007570 0.000001372 0.000002167 0.000005445 -0.000000454 0.000003929 0.000006416 -0.000008126 0.000003341 0.000002892 -0.000002912 0.000004849 -0.000002494 0.000003876 0.000006560 -0.000003569 0.000010517 0.000007340 -0.000005485 0.000009728 151.5267 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000085786 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19825.inp" -scrdir="/scratch/" chk=000085786-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 000085786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000344 0.000075 0.113718 0.035489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.623476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.8725417159 134 304 134 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 151.5267 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370908 0.000000 3.529702 2.329237 0.000000 3.308025 4.598015 3.155048 0.000000 2.842774 3.712827 3.045164 1.545050 0.000000 4.704113 5.982510 4.480133 1.545930 2.554561 0.000000 1.918807 2.384554 2.492694 2.630581 1.531704 3.970881 0.000000 5.626011 7.069545 5.250978 2.569623 3.937924 1.543573 5.197302 0.000000 2.762678 1.394643 1.250310 3.251468 2.593850 4.659291 1.527433 5.686188 0.000000 4.602272 1.484343 2.741117 5.637765 4.973410 7.006864 3.766154 7.942675 2.437267 0.000000 3.672905 4.340935 2.448161 1.104363 2.182220 2.185611 2.888639 2.812354 2.948015 5.134969 0.000000 2.841231 4.896793 3.588068 1.107297 2.175383 2.181268 2.879212 2.800553 3.605574 5.960214 1.776727 0.000000 3.040603 4.450968 4.110629 2.178707 1.107794 2.766643 2.141674 4.206260 3.506139 5.822711 3.093226 2.530795 0.000000 3.813656 3.807480 3.148317 2.180127 1.112203 2.785092 2.133226 4.228024 2.803615 4.952735 2.531430 3.092107 1.777605 0.000000 4.807754 6.446077 5.251763 2.183149 2.772113 1.109842 4.224786 2.181084 5.205798 7.614186 3.099048 2.537906 2.520976 3.101178 0.000000 5.347390 6.044217 4.554225 2.182149 2.787407 1.109741 4.240813 2.179697 4.781865 6.995268 2.537320 3.096357 3.095944 2.555796 1.776541 0.000000 2.409488 2.399225 3.312720 3.569209 2.195014 4.745680 1.100122 6.090581 2.152413 3.877033 3.920776 3.835455 2.421473 2.533033 4.832236 4.912286 0.000000 5.408758 7.311986 5.564721 2.836818 4.261943 2.197743 5.369844 1.106294 5.939889 8.219256 3.177314 2.615334 4.430624 4.794998 2.546026 3.106734 6.290923 0.000000 6.619529 8.033911 6.242151 3.534544 4.752761 2.203416 6.119982 1.105558 6.664926 8.919753 3.827195 3.818489 4.886766 4.910689 2.529246 2.525226 6.940053 1.787495 0.000000 5.890373 6.952859 4.902532 2.831755 4.268136 2.197045 5.377522 1.106170 5.564560 7.640669 2.623915 3.157840 4.779951 4.456973 3.107302 2.546167 6.348317 1.784917 1.787700 0.000000 5.184416 2.059108 3.804305 6.563660 5.744884 7.932668 4.440879 8.942710 3.314413 1.098434 6.147847 6.859491 6.486543 5.706093 8.463833 7.907491 4.307689 9.207015 9.911077 8.689928 0.000000 4.572264 2.129540 2.756459 5.730015 5.317768 7.163528 4.110561 7.927617 2.732185 1.102776 5.134057 5.903617 6.206744 5.458853 7.828601 7.271868 4.424505 8.099276 8.955681 7.553481 1.816555 0.000000 5.277567 2.133733 2.696471 5.683839 5.089954 6.917184 4.138237 7.823032 2.725495 1.102863 5.065745 6.177206 6.022607 4.856189 7.613141 6.750614 4.316060 8.230678 8.740718 7.430534 1.817899 1.798735 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:8,10,6,4,5,7,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6402033 0.5413340 0.4546986 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= 4095 NPrTT= 19949 LenC2= 3797 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.09D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.154418400153 -884.077937921933 0.076480478219 -884.291327625199 -0.213389703266 -884.139303700653 0.152023924546 -884.404517158999 -0.265213458345 -884.421663150374 -0.017145991375 -884.422198896414 -0.000535746040 -884.422290456951 -0.000091560537 -884.422303775187 -0.000013318236 -884.422316240499 -0.000012465312 -884.422315870146 0.000000370353 -884.422316494992 -0.000000624846 -884.422316489866 0.000000005126 -884.422316519944 -0.000000030078 -884.422316521010 -0.000000001066 -884.422316521039 -0.000000000029 -884.422316521052 -0.000000000012 -884.422316521 17 8.810138402416e+02 -3.331755887511e+03 9.424471890324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.07D+02 4.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 4.08D+01 2.32D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 9.11D-02 4.20D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 4.83D-05 8.28D-04. 34 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.18D-09 6.06D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.54D-13 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.285 -0.733 88.866 1.582 -2.839 76.759 146.940 7.078 160.341 9.378 -5.268 134.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.800S 2017-06-14T03:26:50.000+02:00 -100.69212 -18.82118 -18.77568 -10.04417 -9.98074 -9.95912 -9.91367 -9.88879 -9.88431 -9.87718 -9.17061 -6.99659 -6.98285 -6.98239 -1.02261 -0.94484 -0.78526 -0.71773 -0.69046 -0.66798 -0.61670 -0.56316 -0.51855 -0.50404 -0.46496 -0.44043 -0.42773 -0.41637 -0.39920 -0.38959 -0.38310 -0.36578 -0.35616 -0.34443 -0.32195 -0.31862 -0.30482 -0.29049 -0.28379 -0.27876 -0.27131 -0.26438 -0.25326 -0.23472 -0.08935 -0.00301 0.03482 0.08231 0.09125 0.09637 0.11303 0.12502 0.13774 0.14555 0.15482 0.15637 0.16328 0.17072 0.17748 0.18157 0.18480 0.20229 0.20503 0.21074 0.22292 0.23293 0.24113 0.25557 0.26159 0.28057 0.28460 0.29613 0.29813 0.31168 0.32617 0.34773 0.36559 0.37656 0.37966 0.39059 0.42258 0.43277 0.44755 0.47640 0.48073 0.49789 0.52430 0.60185 0.62069 0.65460 0.68040 0.69506 0.71853 0.72535 0.78435 0.80786 0.82747 0.84392 0.86421 0.87925 0.92182 0.97816 0.99045 1.00696 1.02312 1.03616 1.04616 1.06325 1.07988 1.08850 1.10538 1.14554 1.16748 1.19017 1.25935 1.26184 1.28673 1.42313 1.63347 1.70028 5.90703 5.92150 5.93714 8.70166 22.37142 22.49466 22.50800 22.57001 22.62324 22.65353 22.67586 41.48472 41.52927 217.57641 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.055394 -0.257163 -0.218052 -0.352143 -0.341431 -0.342665 -0.492162 -0.696637 0.316622 -0.504102 0.246527 0.202480 0.227458 0.205231 0.189524 0.192082 0.308879 0.212562 0.214134 0.214837 0.238464 0.247781 0.243169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.055394 -0.257163 -0.218052 0.096865 0.091258 0.038941 -0.183283 -0.055105 0.316622 0.225312 0.00000 4.35257606e-01 -4.27040471e-01 7.29350249e-01 1.09284901e+02 -7.33259109e-01 8.88664244e+01 1.58218258e+00 -2.83929794e+00 7.67586909e+01 -26.0699 -10.0965 -3.6932 -0.0018 0.0011 0.0015 25.0748 37.6311 54.9782 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 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 24.7000 33.4071 54.9707 95.9018 105.4371 120.9802 133.0788 198.7036 218.6809 228.3726 262.0992 272.1678 326.0507 389.2675 499.3324 616.9377 669.4492 725.9483 734.8911 779.4239 827.5048 901.8694 918.8175 928.9937 979.4815 1060.0003 1091.7511 1101.6599 1114.2626 1122.4407 1139.8490 1151.1267 1190.7224 1218.1776 1265.7760 1283.3395 1292.8769 1323.8049 1345.7222 1366.2504 1385.2507 1423.0487 1442.2799 1453.6104 1462.1133 1470.0389 1474.2432 1480.0219 1490.8738 1645.2328 2956.1316 2959.8278 2973.1256 2998.4619 3006.6792 3007.1919 3021.8244 3065.6971 3072.0127 3077.0423 3094.7965 3110.2018 3154.7247 5.6165 1.8551 3.0210 1.1929 3.2323 3.7954 2.4764 3.7751 1.3331 2.8471 4.8955 2.8878 5.0145 3.0003 5.7266 4.7222 4.9581 3.0798 1.3128 1.6082 2.4363 1.7660 5.0698 1.4071 3.2318 2.4438 1.9850 2.9996 1.2898 1.6920 2.1985 1.4800 1.3148 1.3597 1.3787 1.1800 1.0643 1.7000 1.5116 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