Gaussian 09 GINC-KIMIK2035 CBGUSER 000224586 EM64L-G09RevD.01 2-Dec-2017 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 291.9250999999999 0 1 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19751.inp" -scrdir="/scratch/" chk=000224586.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 000224586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 6 6 7 7 7 8 9 10 11 13 13 14 15 16 16 16 9 11 12 14 10 16 8 15 8 9 13 11 10 12 12 14 17 15 18 19 20 21 1.7062 1.7002 1.7 1.7096 1.3786 1.4565 1.3895 1.3256 1.4279 1.4273 1.4295 1.4383 1.3814 1.4314 1.3772 1.3721 1.0939 1.4375 1.1002 1.0976 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 8 9 6 6 7 1 1 7 5 5 9 2 2 8 3 3 10 7 7 14 4 4 13 6 6 14 5 5 5 19 19 20 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 15 9 13 13 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 14 17 17 13 15 15 14 18 18 19 20 21 20 21 21 114.1804 118.8055 118.6828 117.9968 123.3203 122.0599 118.1708 119.7693 120.3086 119.041 120.6495 120.4296 118.7417 120.624 119.4233 120.4749 120.1017 118.0435 121.7952 120.1599 118.5953 120.0716 121.3329 121.0902 118.3774 120.5324 122.0098 117.8188 120.1714 101.4059 109.7957 110.1441 111.3656 111.2951 112.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 15 15 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 1 1 7 7 5 5 9 9 2 2 8 8 7 7 17 17 4 4 13 13 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 16 16 16 8 8 15 15 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 12 19 20 21 7 11 14 18 6 11 6 11 1 10 1 10 14 17 14 17 2 12 2 12 5 12 5 12 3 11 3 11 3 10 3 10 4 15 4 15 6 18 6 18 -93.9307 91.2353 -179.2511 62.8693 -61.3056 -0.1284 179.875 0.0209 -179.9521 -179.7757 0.2208 0.1719 -179.8316 179.3992 -0.9476 -0.5455 179.1078 -0.1071 179.7646 179.8379 -0.2904 0.1226 -179.962 -179.874 0.0414 6.3242 -178.9398 -173.3335 1.4025 -5.8701 173.6976 179.3063 -1.1259 -0.1413 -179.6924 179.9442 0.393 179.9996 0.0071 0.1296 -179.8629 -179.9533 0.0191 0.0394 -179.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 7503 NPrTT= 36393 LenC2= 6378 LenP2D= 20132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01289 0.01668 0.01701 0.01733 0.01868 0.01896 0.01903 0.01976 0.02022 0.02025 0.02058 0.02104 0.02151 0.02263 0.02296 0.10049 0.10638 0.14558 0.15833 0.16008 0.16082 0.16453 0.17003 0.21478 0.23396 0.23851 0.24982 0.24998 0.25000 0.25000 0.25057 0.25160 0.25329 0.29301 0.30396 0.33647 0.33764 0.33999 0.34385 0.34440 0.34786 0.34938 0.35894 0.36766 0.38342 0.38801 0.39065 0.40375 0.40938 0.42280 0.45430 0.47793 0.48105 0.49935 0.54356 0.58535 RFO step: Lambda=-4.23117969D-07. 1 2 3 0.00185550 0.00000370 0.00000000 0.00000228 0.00000016 0.00000016 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 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 3.43119 3.39180 3.40355 3.42578 2.63158 2.80626 2.61297 2.53723 2.74779 2.69874 2.70611 2.71876 2.64484 2.72207 2.63844 2.62590 2.06480 2.70001 2.06947 2.07697 2.08827 2.08803 2.02166 2.07624 2.07545 2.05250 2.15523 2.13044 2.07973 2.07302 2.09127 2.06233 2.12956 2.11679 2.09535 2.06837 2.07205 2.11082 2.10031 2.04827 2.11518 2.11964 2.06875 2.09260 2.12184 2.10333 2.07146 2.10840 2.13005 2.04866 2.10448 1.83169 1.92329 1.92897 1.92383 1.92198 1.93180 -1.66774 1.55360 -3.13950 1.07279 -1.06791 -0.00149 3.13966 -0.00024 3.14094 -3.13898 0.00305 0.00260 -3.13856 -3.14023 -0.00627 0.00138 3.13534 -0.00195 3.13936 3.13963 -0.00225 -0.00468 3.14004 3.13649 -0.00198 0.07909 -3.14105 -3.05499 0.00805 -0.06903 3.05719 -3.13307 -0.00685 -0.00887 -3.13450 3.12953 0.00391 -3.14121 0.00036 0.00067 -3.14094 -3.14080 0.00122 0.00082 -3.14034 -0.00001 -0.00006 -0.00003 -0.00004 -0.00005 0.00011 -0.00001 0.00002 -0.00004 0.00006 -0.00004 0.00005 0.00001 0.00013 0.00010 0.00011 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00020 0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00004 0.00001 -0.00004 -0.00015 0.00012 0.00003 0.00003 0.00001 -0.00004 0.00007 -0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 -0.00056 -0.00056 -0.00036 -0.00030 0.00010 -0.00007 0.00002 0.00005 -0.00001 0.00006 0.00026 0.00003 0.00026 -0.00013 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00025 0.00003 -0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00014 0.00014 0.00000 0.00013 -0.00010 -0.00002 0.00009 -0.00007 -0.00002 0.00002 0.00004 -0.00006 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00012 -0.00016 -0.00007 0.00003 0.00004 0.00025 -0.00100 -0.00085 0.00011 0.00022 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00006 0.00008 0.00007 -0.00023 -0.00027 -0.00037 -0.00041 -0.00006 -0.00012 0.00008 0.00002 0.00010 0.00019 0.00010 0.00019 0.00055 0.00040 0.00058 0.00044 -0.00028 -0.00046 -0.00013 -0.00030 -0.00010 0.00008 -0.00019 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00005 0.00004 0.00004 0.00004 0.00021 -0.00005 0.00009 0.00008 -0.00023 0.00030 -0.00014 0.00009 -0.00009 0.00003 -0.00018 -0.00005 -0.00005 0.00019 0.00018 0.00016 0.00005 -0.00009 0.00001 -0.00003 0.00001 -0.00004 0.00075 0.00001 0.00009 -0.00007 -0.00002 0.00007 -0.00009 0.00001 0.00008 -0.00010 0.00002 -0.00049 0.00056 -0.00011 -0.00012 0.00019 -0.00007 0.00002 -0.00009 0.00006 0.00011 -0.00007 -0.00004 0.00003 0.00008 -0.00011 -0.00002 -0.00001 0.00003 -0.00005 -0.00028 0.00025 0.00006 0.00003 -0.00001 -0.00338 -0.00286 0.00066 0.00076 0.00080 0.00036 -0.00001 -0.00024 0.00010 -0.00008 0.00029 -0.00031 0.00006 -0.00034 -0.00003 -0.00009 0.00021 0.00014 0.00020 -0.00011 -0.00005 -0.00047 0.00026 -0.00083 -0.00009 0.00038 -0.00010 0.00007 -0.00041 0.00119 0.00009 0.00171 0.00061 -0.00075 0.00039 -0.00150 -0.00036 -0.00015 -0.00003 -0.00021 -0.00009 0.00020 -0.00016 0.00008 -0.00028 -0.00010 -0.00062 -0.00048 -0.00029 -0.00053 0.00041 -0.00021 0.00011 -0.00004 0.00002 -0.00012 0.00021 -0.00002 0.00046 0.00005 0.00016 0.00003 -0.00006 0.00000 -0.00002 -0.00003 -0.00009 0.00100 0.00004 0.00005 -0.00009 0.00004 0.00007 -0.00012 0.00005 0.00001 -0.00008 0.00007 -0.00063 0.00070 -0.00011 0.00001 0.00008 -0.00010 0.00011 -0.00017 0.00004 0.00013 -0.00003 -0.00011 0.00006 0.00008 -0.00014 -0.00002 -0.00001 0.00002 -0.00017 -0.00044 0.00018 0.00010 0.00008 0.00023 -0.00438 -0.00371 0.00077 0.00097 0.00085 0.00032 -0.00004 -0.00026 0.00009 -0.00013 0.00023 -0.00023 0.00013 -0.00057 -0.00030 -0.00046 -0.00019 0.00008 0.00008 -0.00002 -0.00003 -0.00038 0.00045 -0.00073 0.00010 0.00092 0.00030 0.00066 0.00003 0.00090 -0.00037 0.00158 0.00031 -0.00085 0.00047 -0.00169 -0.00038 -0.00015 -0.00003 -0.00014 -0.00002 0.00024 -0.00012 0.00012 -0.00024 3.43109 3.39118 3.40307 3.42549 2.63105 2.80667 2.61277 2.53734 2.74775 2.69876 2.70598 2.71897 2.64482 2.72253 2.63849 2.62607 2.06483 2.69995 2.06947 2.07695 2.08825 2.08794 2.02266 2.07628 2.07550 2.05241 2.15527 2.13050 2.07961 2.07307 2.09128 2.06225 2.12963 2.11615 2.09605 2.06826 2.07205 2.11091 2.10022 2.04837 2.11501 2.11968 2.06888 2.09257 2.12174 2.10339 2.07153 2.10826 2.13003 2.04865 2.10450 1.83152 1.92285 1.92915 1.92393 1.92205 1.93203 -1.67212 1.54989 -3.13873 1.07376 -1.06706 -0.00117 3.13962 -0.00050 3.14102 -3.13911 0.00328 0.00236 -3.13843 -3.14080 -0.00657 0.00092 3.13515 -0.00187 3.13943 3.13960 -0.00229 -0.00505 3.14049 3.13576 -0.00188 0.08001 -3.14075 -3.05433 0.00809 -0.06813 3.05682 -3.13149 -0.00654 -0.00971 -3.13403 3.12784 0.00353 -3.14136 0.00033 0.00053 -3.14097 -3.14056 0.00110 0.00094 -3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000044 0.007120 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.598077e-07 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 3 4 5 5 6 6 7 7 7 8 9 10 11 13 13 14 15 16 16 16 9 11 12 14 10 16 8 15 8 9 13 11 10 12 12 14 17 15 18 19 20 21 1.8157 1.7949 1.8011 1.8128 1.3926 1.485 1.3827 1.3426 1.4541 1.4281 1.432 1.4387 1.3996 1.4405 1.3962 1.3896 1.0926 1.4288 1.0951 1.0991 1.1051 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 10 8 8 8 9 6 6 7 1 1 7 5 5 9 2 2 8 3 3 10 7 7 14 4 4 13 6 6 14 5 5 5 19 19 20 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 15 9 13 13 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 14 17 17 13 15 15 14 18 18 19 20 21 20 21 21 115.8327 118.9595 118.9145 117.5997 123.4858 122.065 119.1598 118.7752 119.8209 118.1629 122.0148 121.283 120.0548 118.5088 118.7194 120.9413 120.339 117.357 121.1908 121.4462 118.5305 119.8969 121.5726 120.512 118.6857 120.8022 122.0429 117.3794 120.5777 104.9481 110.1964 110.5221 110.2274 110.1211 110.684 -DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-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 = 0.0|-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 16 16 10 10 10 15 15 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 1 1 7 7 5 5 9 9 2 2 8 8 7 7 17 17 4 4 13 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 16 16 16 8 8 15 15 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 9 12 19 20 21 7 11 14 18 6 11 6 11 1 10 1 10 14 17 14 17 2 12 2 12 5 12 5 12 3 11 3 11 3 10 3 10 4 15 4 15 6 18 6 -95.5546 89.0147 -179.8802 61.4664 -61.187 -0.0856 179.8892 -0.0137 179.9624 -179.8503 0.1748 0.1488 -179.8261 -179.9221 -0.3593 0.0789 179.6417 -0.1117 179.8718 179.8873 -0.1291 -0.268 179.9108 179.7076 -0.1136 4.5315 -179.969 -175.0382 0.4613 -3.9552 175.1639 -179.5117 -0.3926 -0.508 -179.5934 179.3091 0.2238 -179.9781 0.0205 0.0386 -179.9628 -179.9545 0.0701 0.0469 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.9250999999999 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233002 0.000000 5.339161 3.135244 0.000000 5.531689 6.864305 8.407119 0.000000 2.927340 5.090271 2.911476 7.594463 0.000000 5.186410 2.940651 5.117888 3.952983 5.580106 0.000000 2.721450 4.036774 4.537226 4.004029 3.701562 2.464997 0.000000 4.033884 2.713253 4.024587 4.464558 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0.00399 -0.12060 0.01466 -0.74783 -0.93453 -0.18195 0.34295 0.32807 1.39806 -0.67764 0.47883 0.22886 -0.89464 0.12595 -0.11387 0.56863 0.22316 0.03297 -0.11801 -0.13157 -0.00134 0.08476 0.19949 0.17425 -0.13874 -0.23964 0.00005 0.12129 -0.13590 -0.05900 0.27089 0.19403 -0.09641 -0.01839 -0.07016 -0.11426 -0.20034 -0.11053 -0.09954 -0.00125 -0.07988 -0.25227 -0.02079 -0.05226 0.10143 -0.23064 0.06563 -0.01765 -0.01433 0.04962 -0.05561 0.10851 -0.10411 0.02035 -0.12230 -0.08895 -0.18897 -0.07652 -0.16725 -0.01886 -0.31511 0.09783 -0.05854 -0.00942 -0.04019 0.25202 -1.32219 0.26123 -0.73368 -0.20524 0.14613 -0.84033 -0.37388 -0.43436 0.60009 -0.33027 -0.49574 0.83963 -0.34343 0.88089 -1.78150 0.37904 0.11268 -0.11047 -0.33303 -0.36518 -0.19908 0.00474 0.07015 0.10636 0.06044 0.01317 -0.06084 0.02062 -0.03068 -0.00290 0.03404 -0.06008 0.02600 -0.01491 0.11144 0.06713 -0.03180 -0.01293 -0.05350 -0.03379 -0.00047 -0.01721 -0.19305 -0.00976 0.04171 -0.03593 0.00093 -0.04980 -0.00125 0.00251 -0.00143 0.01776 -0.00539 -0.00293 -0.01092 -0.00760 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97457 1.00925 1.09184 0.91837 1.80391 1.78277 1.80225 0.22645 0.22831 0.22730 0.94692 0.67662 0.91776 0.90556 0.50542 0.94243 0.74382 1.22402 0.97470 1.00903 1.09778 0.90504 1.80478 1.78217 1.80176 0.22628 0.22840 0.22734 0.95992 0.66883 0.91156 0.89861 0.49034 0.93386 0.74382 1.22403 0.97463 1.00930 1.09469 0.91190 1.78685 1.79991 1.80201 0.22794 0.22673 0.22730 0.72922 0.89722 0.91494 0.57328 0.80988 0.93776 0.74382 1.22404 0.97450 1.00959 1.09058 0.92619 1.78645 1.80027 1.80220 0.22791 0.22690 0.22745 0.72442 0.89895 0.91556 0.57870 0.87127 0.95084 1.13228 0.85944 0.94021 0.90455 1.07745 1.28367 1.09069 0.24399 0.39203 0.33552 1.15976 0.83026 0.89088 0.74549 0.92875 1.17108 0.82537 -0.11485 0.25532 0.27729 1.17429 0.81383 0.75518 0.37113 0.91876 0.91462 0.80047 -0.23826 -0.49480 0.20416 1.17429 0.81381 0.75639 0.38874 0.88307 0.90165 0.81832 -0.03485 0.05781 0.20860 1.17425 0.81380 0.73433 0.74940 0.95727 0.80220 0.87443 0.42128 -0.03387 0.27864 1.17433 0.81385 0.76480 0.24125 0.83843 0.89157 0.83824 -0.11015 -0.30326 0.16743 1.17429 0.81381 0.73945 0.66945 0.94996 0.81833 0.85261 0.19075 -0.07289 0.24233 1.17426 0.81384 0.73682 0.69549 0.84852 0.91404 0.86815 0.00319 0.11654 0.26107 1.17432 0.81396 0.75200 0.51724 0.90769 0.96485 0.76344 -0.07813 0.21589 0.21110 1.17435 0.81393 0.75484 0.60926 0.84642 0.93150 0.83206 -0.09498 -0.00943 0.25544 1.17440 0.81405 0.76918 0.50428 0.92765 0.90476 0.75783 0.19972 0.14432 0.19777 1.17435 0.81427 0.75177 0.68308 0.90671 0.95786 0.77841 0.16704 0.18148 0.10486 0.50716 0.20078 0.51028 0.21916 0.51370 0.24232 0.51686 0.25148 0.51646 0.25071 -0.5248 -2.1120 -1.6400 2.7249 -112.4180 -121.4572 -118.7291 2.2921 6.1673 2.8377 5.1168 -3.9224 -1.1944 2.2921 6.1673 2.8377 -22.0258 -26.1118 7.4167 -4.1241 -6.0597 -18.5164 -2.6908 -2.7051 -1.2755 -9.3934 -4425.2226 -2393.4600 -176.3073 300.8701 38.3618 167.2310 5.1315 -23.5453 -0.1164 -1122.6257 -802.2718 -438.7923 24.8009 5.6581 63.9170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.9250999999999 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447481 0.000000 5.524839 3.251839 0.000000 5.642351 7.039876 8.626696 0.000000 3.009820 5.232674 2.993189 7.739462 0.000000 5.295290 2.997414 5.223111 4.063535 5.646392 0.000000 2.813410 4.137768 4.644912 4.112866 3.747977 2.482139 0.000000 4.161409 2.788027 4.132637 4.581127 4.264460 1.382726 1.454070 0.000000 1.815706 4.631991 4.077616 5.307572 2.433561 3.761911 1.428112 2.482315 0.000000 2.766671 4.134224 2.775469 6.564311 1.392570 4.256868 2.473377 2.874434 1.399588 0.000000 4.652635 1.794862 2.792476 6.019627 3.734772 2.433190 2.489628 1.438707 2.837147 2.474421 0.000000 4.109098 2.783500 1.801081 6.847567 2.454269 3.709365 2.844753 2.459378 2.440956 1.440459 1.396203 0.000000 3.144293 5.253364 6.076419 2.788415 4.951534 2.853233 1.432011 2.468674 2.519289 3.798945 3.781255 4.275800 0.000000 4.533271 5.313266 6.825003 1.812844 6.158103 2.424807 2.425363 2.770194 3.759339 4.897682 4.208893 5.057107 1.389567 0.000000 5.430777 4.333474 6.439131 2.795428 6.429095 1.342642 2.805351 2.347856 4.230766 5.062270 3.658445 4.806834 2.450647 1.428786 0.000000 3.632485 5.952432 3.496749 8.510796 1.485009 6.494263 4.629460 5.142117 3.343612 2.438591 4.571731 3.302612 5.765765 6.977660 7.269372 0.000000 2.698220 6.250447 6.707822 2.950314 5.106241 3.945864 2.191879 3.467425 2.775298 4.168863 4.674317 4.936984 1.092646 2.171330 3.451301 5.849051 0.000000 6.496884 4.861657 7.309788 2.928535 7.498926 2.086704 3.900446 3.330378 5.325420 6.123115 4.519083 5.761771 3.440978 2.198326 1.095116 8.327638 4.357882 0.000000 4.217852 6.849892 4.099627 9.422322 2.062826 7.501337 5.571717 6.132007 4.214474 3.317040 5.520948 4.186158 6.669310 7.928893 8.270612 1.099086 6.660626 9.339711 0.000000 3.164243 6.370610 4.335094 8.051580 2.135303 6.476589 4.456936 5.172670 3.210717 2.742646 4.870530 3.785079 5.403940 6.646643 7.090564 1.105065 5.357538 8.148841 1.808043 0.000000 4.477921 5.500106 2.961771 8.863228 2.139299 6.441141 4.924135 5.151439 3.828017 2.745532 4.366641 3.132005 6.159713 7.246983 7.346148 1.104938 6.401213 8.354343 1.806769 1.817863 0.000000 0.4748449 0.2438260 0.1631778 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= 191 192 192 192 192 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7503 NPrTT= 36393 LenC2= 6348 LenP2D= 19935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 192 192 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2353.04136308691 -2353.07393085780 -0.032567770892 -2353.16643814489 -0.092507287089 -2353.17945297465 -0.013014829766 -2353.21853388350 -0.039080908848 -2353.21983549032 -0.001301606817 -2353.22009081346 -0.000255323143 -2353.22014199006 -0.000051176602 -2353.22014476833 -0.000002778266 -2353.22010467752 0.000040090805 -2353.22010488036 -0.000000202842 -2353.22010450483 0.000000375532 -2353.22010512638 -0.000000621542 -2353.22010513604 -0.000000009670 -2353.22010513647 -0.000000000429 -2353.22010513657 -0.000000000092 -2353.22010513666 -0.000000000089 -2353.22010513665 0.000000000009 -2353.22010514 18 2.346802071635e+03 -8.633080262145e+03 2.400662033003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522796. IVT= 143428 IEndB= 143428 NGot= 939524096 MDV= 729183913 LenX= 729183913 LenY= 729142668 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06455843e-01 -8.30908025e-01 -6.45220474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.000067524 -0.052471480 0.002510797 0.001777676 0.049211347 -0.001933905 -0.045934871 0.022734736 0.001337254 0.045290212 -0.020366773 -0.000404901 0.000057736 -0.000323941 0.010359462 -0.012119820 0.005786108 0.000202342 -0.000483646 -0.007978553 -0.000543881 0.003758993 0.013276690 -0.000232867 0.012003579 0.038048670 -0.001767700 -0.001297146 0.007835854 0.004693230 0.016057121 -0.030615059 0.000122162 0.027037269 -0.027520511 -0.000262798 -0.013370153 -0.007490182 0.000671094 -0.021793298 0.027090299 -0.000395962 0.008264810 -0.006097806 -0.000036527 -0.011606782 -0.006720443 0.007027563 -0.000162258 0.000598860 -0.000138950 -0.001914004 -0.001772833 0.000078234 -0.004250770 -0.002422519 -0.008210089 0.001651844 -0.004614837 -0.006593568 -0.003034016 0.003812373 -0.006480990 0.052471480 0.016523201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2353.24178313808 -2353.24180740661 -0.000024268535 -2353.24180566284 0.000001743774 -2353.24180787751 -0.000002214673 -2353.24180797857 -0.000000101052 -2353.24180799875 -0.000000020181 -2353.24180800133 -0.000000002578 -2353.24180800145 -0.000000000128 -2353.24180800149 -0.000000000038 -2353.24180800140 0.000000000093 -2353.24180800 10 2.345713304376e+03 -8.563201232817e+03 2.366364970265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522796. IVT= 143428 IEndB= 143428 NGot= 939524096 MDV= 729183913 LenX= 729183913 LenY= 729142668 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733619 -100.732492 -100.728757 -100.722781 -18.808943 -14.036466 -10.013056 -10.004798 -10.000243 -9.999741 -9.998014 -9.989689 -9.975150 -9.973994 -9.963933 -9.958905 -9.212366 -9.211240 -9.207640 -9.201542 -7.038402 -7.037625 -7.033588 -7.028046 -7.024388 -7.023793 -7.023319 -7.022212 -7.019651 -7.019135 -7.013705 -7.012266 -0.991284 -0.910851 -0.851372 -0.830613 -0.818026 -0.795131 -0.773191 -0.745599 -0.712995 -0.680487 -0.659892 -0.613879 -0.599405 -0.566905 -0.516772 -0.506547 -0.499352 -0.461963 -0.447492 -0.437579 -0.429075 -0.422782 -0.411666 -0.410660 -0.402447 -0.387425 -0.374516 -0.372374 -0.353879 -0.333948 -0.323563 -0.306258 -0.299532 -0.295753 -0.295096 -0.294058 -0.277637 -0.270961 -0.252476 -0.247368 -0.236165 -0.227691 -0.120877 -0.088031 -0.072001 -0.054027 -0.041191 -0.032494 -0.001572 0.008384 0.030221 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22.672303 22.697767 22.758542 31.511307 41.529618 217.610252 217.709164 217.768077 217.833124 137.016874 137.016866 137.016870 137.016839 29.117046 22.045464 15.955366 15.954827 15.954615 15.954266 15.955301 15.953521 15.954370 15.953164 15.958643 15.953235 21.398545 21.398501 21.398295 21.398509 20.479188 20.478644 20.479009 20.478433 20.497882 20.498211 20.497830 20.498848 20.497779 20.498026 20.497737 20.499189 2.494917 1.810467 2.039110 2.293585 2.510642 2.834641 2.486773 2.192299 2.162174 2.352273 1.711999 1.796313 1.877381 1.887014 1.322831 1.824965 1.716455 1.783041 1.641248 1.223408 1.981710 2.163753 1.243378 1.202614 1.754836 1.757151 1.851073 1.439558 1.515194 1.762755 1.986473 2.210489 2.333234 2.394542 2.361866 1.931176 2.476485 2.080661 2.358664 1.846740 2.064102 1.906770 1.701114 1.692176 2.786631 1.782528 2.791479 2.841531 1.930463 2.975954 2.026235 2.002627 1.508888 1.481337 1.541898 1.626167 1.306005 1.782203 1.187964 1.815558 1.013034 1.296860 1.930496 1.740305 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2.345713304376D+03 PT1021.600S Sat Dec 2 05:55:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O N C C C C C C C C C C H H H H H 0.072421 0.111747 0.108581 0.020363 -0.259832 0.030659 0.780612 0.032158 -0.771734 0.683501 -0.378094 -0.431913 -0.242358 -0.113393 -0.393970 -0.519842 0.292052 0.270564 0.243986 0.231659 0.232833 0.00000 -14.03647 -10.01306 -10.00480 -10.00024 -9.99974 -9.99801 -9.98969 -9.97515 -9.97399 -9.96393 -9.95890 -9.21237 -9.21124 -9.20764 -9.20154 -7.03840 -7.03762 -7.03359 -7.02805 -7.02439 -7.02379 -7.02332 -7.02221 -7.01965 -7.01914 -7.01371 -7.01227 -0.99128 -0.91085 -0.85137 -0.83061 -0.81803 -0.79513 -0.77319 -0.74560 -0.71300 -0.68049 -0.65989 -0.61388 -0.59940 -0.56690 -0.51677 -0.50655 -0.49935 -0.46196 -0.44749 -0.43758 -0.42907 -0.42278 -0.41167 -0.41066 -0.40245 -0.38743 -0.37452 -0.37237 -0.35388 -0.33395 -0.32356 -0.30626 -0.29953 -0.29575 -0.29510 -0.29406 -0.27764 -0.27096 -0.25248 -0.24737 -0.23616 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10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97496 1.00959 1.09361 0.92422 1.80365 1.78112 1.80240 0.22684 0.22904 0.22762 0.93914 0.64764 0.91580 0.93136 0.54981 0.96143 0.74385 1.22399 0.97508 1.00931 1.09971 0.91161 1.80460 1.78038 1.80207 0.22660 0.22904 0.22758 0.95389 0.63920 0.91232 0.92155 0.52602 0.95132 0.74385 1.22399 0.97500 1.00963 1.09677 0.91781 1.78545 1.79932 1.80229 0.22854 0.22716 0.22758 0.70495 0.88480 0.91481 0.60995 0.83829 0.95649 0.74384 1.22400 0.97485 1.00995 1.09210 0.93024 1.78520 1.79966 1.80242 0.22855 0.22735 0.22774 0.70142 0.88625 0.91468 0.61870 0.89091 0.96936 1.13232 0.85941 0.94261 0.90870 1.06717 1.27870 1.08544 0.24636 0.39482 0.34384 1.15979 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10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O N C C C C C C C C C C H H H H H 0.013921 0.061871 0.053323 -0.027204 -0.259382 0.026877 0.706093 0.026713 -0.657471 0.603959 -0.304271 -0.336647 -0.237426 -0.065443 -0.381195 -0.513309 0.298348 0.275749 0.247826 0.232910 0.234756 0.00000 -2.74874899e-01 -8.11889310e-01 -6.95294968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6987 -2.0636 -1.7673 2.8053 -113.1626 -122.7769 -119.2472 3.8181 6.7650 3.1643 5.2330 -4.3813 -0.8517 3.8181 6.7650 3.1643 -38.9399 -26.4354 2.9949 -5.3294 -7.4361 -22.9009 -5.1259 -3.5081 -3.3157 -10.9769 -4602.9929 -2525.0189 -182.1044 345.6297 55.3696 187.4043 12.8154 -17.7665 7.9517 -1168.6876 -832.9806 -463.0468 33.0307 10.3727 72.3825 0 -2353.241808 6.703E-9 7.251E-5 3.8905772,-3.2573831,-0.6331941,2.8386268,5.0296176,2.3525742 C01 [X(C10H5Cl4N1O1)] -0.2748749 -0.8118893 -0.695295 @ -0.000000299 0.000010309 0.000004958 -0.000016559 -0.000063395 -0.000000452 0.000042234 0.000010397 0.000024481 -0.000032901 0.000036301 0.000013841 0.000236596 -0.000091867 -0.000030621 -0.000041152 0.000020862 0.000016501 0.000054196 0.000096516 0.000012208 0.000026466 -0.000113756 0.000002047 -0.000040584 -0.000171226 0.000064466 -0.000066340 0.000036067 0.000052693 0.000050707 0.000215751 -0.000047206 -0.000120083 0.000027035 -0.000062480 -0.000165320 0.000062272 0.000013260 0.000230141 -0.000025353 0.000001869 -0.000052271 0.000008666 -0.000017455 -0.000147654 0.000000609 -0.000029238 0.000007316 -0.000009269 0.000005335 0.000003086 0.000007169 0.000006844 0.000005320 -0.000008463 -0.000008002 0.000030242 -0.000024966 0.000000953 -0.000003140 -0.000023659 -0.000024001 291.9250999999999 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224586 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H5Cl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.9250999999999 0 1 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15955.inp" -scrdir="/scratch/" chk=000224586-Freq.chk nprocshared=4 mem=3GB #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 000224586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000105 0.042519 0.012703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.991593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.8811075841 202 452 202 74 74 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 21 21 21 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 0 291.9250999999999 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447481 0.000000 5.524839 3.251839 0.000000 5.642350 7.039877 8.626696 0.000000 3.009821 5.232674 2.993189 7.739463 0.000000 5.295290 2.997414 5.223111 4.063536 5.646392 0.000000 2.813410 4.137768 4.644912 4.112866 3.747978 2.482139 0.000000 4.161409 2.788026 4.132637 4.581128 4.264460 1.382726 1.454071 0.000000 1.815706 4.631991 4.077616 5.307572 2.433561 3.761912 1.428112 2.482315 0.000000 2.766671 4.134224 2.775469 6.564311 1.392570 4.256868 2.473378 2.874434 1.399588 0.000000 4.652635 1.794862 2.792476 6.019627 3.734772 2.433190 2.489629 1.438708 2.837147 2.474421 0.000000 4.109099 2.783500 1.801082 6.847567 2.454270 3.709364 2.844753 2.459378 2.440955 1.440460 1.396203 0.000000 3.144292 5.253364 6.076419 2.788416 4.951534 2.853234 1.432011 2.468674 2.519289 3.798945 3.781255 4.275799 0.000000 4.533270 5.313266 6.825003 1.812844 6.158102 2.424807 2.425363 2.770194 3.759338 4.897682 4.208893 5.057106 1.389568 0.000000 5.430776 4.333474 6.439131 2.795428 6.429095 1.342642 2.805350 2.347856 4.230766 5.062270 3.658445 4.806834 2.450648 1.428786 0.000000 3.632485 5.952431 3.496749 8.510795 1.485009 6.494263 4.629460 5.142117 3.343612 2.438591 4.571731 3.302612 5.765765 6.977659 7.269371 0.000000 2.698220 6.250448 6.707823 2.950314 5.106241 3.945865 2.191879 3.467426 2.775298 4.168863 4.674317 4.936984 1.092646 2.171330 3.451302 5.849051 0.000000 6.496884 4.861657 7.309788 2.928535 7.498927 2.086705 3.900446 3.330378 5.325420 6.123115 4.519084 5.761771 3.440979 2.198327 1.095116 8.327638 4.357883 0.000000 4.217852 6.849892 4.099627 9.422322 2.062826 7.501337 5.571717 6.132007 4.214474 3.317040 5.520948 4.186158 6.669309 7.928892 8.270612 1.099086 6.660626 9.339711 0.000000 3.164244 6.370610 4.335094 8.051580 2.135303 6.476589 4.456936 5.172670 3.210717 2.742646 4.870530 3.785078 5.403940 6.646643 7.090563 1.105065 5.357538 8.148842 1.808043 0.000000 4.477921 5.500106 2.961772 8.863228 2.139299 6.441141 4.924135 5.151439 3.828016 2.745532 4.366641 3.132005 6.159712 7.246983 7.346148 1.104938 6.401213 8.354343 1.806769 1.817863 0.000000 C10H5Cl4NO 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 0 291.9250999999999 AuxInfo=1/0/N:16,13,15,14,7,9,11,12,8,10,4,1,2,3,6,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:21ClClClClON2C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s6s7;s1s7;s5s9;s2s8;s3s10s11;s7;s4s13;s6s14;s5;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4748449 0.2438260 0.1631778 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= 7503 NPrTT= 36393 LenC2= 6348 LenP2D= 19935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2353.08415010092 -2353.10375403360 -0.019603932676 -2353.18130922358 -0.077555189984 -2353.20421137355 -0.022902149969 -2353.23925322420 -0.035041850655 -2353.24139058236 -0.002137358154 -2353.24174204104 -0.000351458681 -2353.24181106947 -0.000069028429 -2353.24181362669 -0.000002557225 -2353.24186815370 -0.000054527005 -2353.24186806595 0.000000087746 -2353.24186778912 0.000000276831 -2353.24186859355 -0.000000804431 -2353.24186861153 -0.000000017981 -2353.24186861223 -0.000000000694 -2353.24186861244 -0.000000000212 -2353.24186861246 -0.000000000017 -2353.24186861249 -0.000000000035 -2353.24186861 18 2.345713072053e+03 -8.563200684603e+03 2.366364636353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523120. IVT= 143752 IEndB= 143752 NGot= 402653184 MDV= 192312677 LenX= 192312677 LenY= 192271432 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= 20503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214386025. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.44D-14 1.52D-09 XBig12= 7.14D+02 1.79D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.44D-14 1.52D-09 XBig12= 1.54D+02 2.81D+00. 63 vectors produced by pass 2 Test12= 1.44D-14 1.52D-09 XBig12= 1.39D+00 1.37D-01. 63 vectors produced by pass 3 Test12= 1.44D-14 1.52D-09 XBig12= 2.85D-03 5.10D-03. 62 vectors produced by pass 4 Test12= 1.44D-14 1.52D-09 XBig12= 1.38D-06 1.75D-04. 21 vectors produced by pass 5 Test12= 1.44D-14 1.52D-09 XBig12= 2.67D-10 2.19D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.52D-09 XBig12= 5.03D-14 2.35D-08. 2 vectors produced by pass 7 Test12= 1.44D-14 1.52D-09 XBig12= 6.40D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 339 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.152 -2.293 185.962 1.018 -1.894 62.726 516.630 -2.381 394.694 11.489 -12.605 95.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.300S Sat Dec 2 06:00:14 2017 -100.73365 -100.73249 -100.72874 -100.72278 -18.80895 -14.03647 -10.01307 -10.00480 -10.00024 -9.99975 -9.99801 -9.98970 -9.97515 -9.97400 -9.96394 -9.95890 -9.21239 -9.21124 -9.20763 -9.20154 -7.03843 -7.03763 -7.03357 -7.02804 -7.02441 -7.02382 -7.02332 -7.02221 -7.01963 -7.01912 -7.01371 -7.01227 -0.99129 -0.91085 -0.85137 -0.83062 -0.81802 -0.79513 -0.77320 -0.74560 -0.71299 -0.68049 -0.65989 -0.61388 -0.59940 -0.56691 -0.51677 -0.50655 -0.49935 -0.46196 -0.44749 -0.43759 -0.42908 -0.42279 -0.41167 -0.41067 -0.40245 -0.38743 -0.37452 -0.37238 -0.35388 -0.33395 -0.32357 -0.30626 -0.29954 -0.29576 -0.29511 -0.29406 -0.27763 -0.27096 -0.25248 -0.24737 -0.23617 -0.22769 -0.12088 -0.08803 -0.07201 -0.05404 -0.04119 -0.03250 -0.00157 0.00838 0.03021 0.08786 0.10008 0.11230 0.12590 0.13592 0.14333 0.14747 0.15872 0.16785 0.18979 0.19711 0.20160 0.22176 0.23168 0.23389 0.24525 0.26089 0.27041 0.28046 0.28938 0.29306 0.29620 0.30698 0.32568 0.33028 0.33242 0.34706 0.35392 0.35988 0.37752 0.38654 0.38878 0.39716 0.40372 0.41480 0.42042 0.43496 0.45554 0.46766 0.48686 0.49739 0.51467 0.53129 0.55480 0.56260 0.57130 0.60081 0.61096 0.61651 0.62721 0.64340 0.65622 0.66476 0.67453 0.68345 0.69083 0.70246 0.71374 0.72658 0.73894 0.77886 0.78635 0.81976 0.84969 0.85293 0.86263 0.88628 0.91866 0.93085 0.96061 0.96368 0.98598 1.02016 1.02480 1.04561 1.07868 1.08354 1.09430 1.11421 1.12539 1.15729 1.21548 1.22233 1.26916 1.33928 1.43919 1.71487 5.84378 5.85053 5.85187 5.85857 5.87652 5.87970 5.88095 5.88246 5.88923 5.90302 5.92129 5.95765 8.71732 8.80473 8.85572 8.91603 22.19966 22.40692 22.49939 22.51114 22.54842 22.56630 22.61683 22.67230 22.69777 22.75854 31.51131 41.52961 217.61025 217.70917 217.76806 217.83312 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 Cl Cl Cl Cl O N C C C C C C C C C C H H H H H 0.013935 0.061843 0.053402 -0.027192 -0.259359 0.027000 0.706368 0.026430 -0.657460 0.603831 -0.304150 -0.336762 -0.237540 -0.065367 -0.381287 -0.513318 0.298357 0.275751 0.247828 0.232934 0.234758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O N C C C C C C C C C C 0.013935 0.061843 0.053402 -0.027192 -0.259359 0.027000 0.706368 0.026430 -0.657460 0.603831 -0.304150 -0.336762 0.060816 -0.065367 -0.105535 0.202201 0.00000 -1.25728976e-01 8.47080243e-01 6.96289066e-01 2.61151804e+02 -2.29263202e+00 1.85961635e+02 1.01780492e+00 -1.89367607e+00 6.27256626e+01 -0.0012 0.0042 0.0042 2.0732 5.8251 6.2163 44.2025 58.5806 71.3141 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 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 44.1980 58.5755 71.3088 83.2499 128.1262 132.6266 143.4134 180.6078 193.1604 199.4480 249.5721 260.2008 278.5542 317.6572 321.6846 356.5601 359.4179 408.7242 442.2877 467.5716 514.7198 594.0169 617.5892 620.6624 662.4757 714.7655 737.9982 783.2054 851.0670 898.0759 900.6484 909.8800 923.7128 952.5534 1051.0990 1088.6534 1107.4983 1150.9831 1184.6815 1245.4382 1297.5319 1318.4287 1349.3825 1393.2370 1400.6755 1434.7014 1442.9864 1462.3781 1465.4298 1511.4442 1568.9252 1587.1442 2982.4454 3082.1699 3139.9902 3150.3015 3178.3402 6.2921 4.3822 5.4000 11.1720 6.9019 7.8748 1.1666 5.5632 17.1044 31.2885 6.6441 12.0396 14.5833 20.8919 10.6645 11.7607 7.4717 8.8638 7.3952 5.3326 8.5491 4.5353 8.4462 9.6055 10.7029 11.5997 8.2323 9.0095 5.0833 6.4566 1.6349 8.8643 1.5457 9.1431 8.6824 2.1963 1.2299 1.3676 4.6333 3.9419 2.0649 4.9948 4.9073 4.8892 3.2243 5.2662 1.3923 1.0569 1.0534 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