Gaussian 09 GINC-KIMIK2066 CBGUSER 000035503 EM64L-G09RevD.01 5-May-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 238.43869999999993 0 1 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:18ClClClONN2N2N2C3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s4;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23008.inp" -scrdir="/scratch/" chk=000035503.chk nprocshared=4 mem=3GB #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 000035503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 5 17 9 11 9 10 10 11 11 18 12 13 14 15 16 1.7641 1.7642 1.7643 1.3794 0.9727 1.3708 1.3723 1.308 1.3922 1.3067 1.3844 1.296 1.026 1.5035 1.5033 1.0935 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 9 10 11 5 5 6 6 6 7 5 5 7 9 9 9 14 14 15 1 1 1 2 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 9 11 11 10 11 18 6 12 12 7 13 13 7 8 8 14 15 16 15 16 16 2 3 10 3 10 10 102.0204 118.7109 117.8351 123.4537 116.1088 117.2115 108.6532 119.7052 121.1452 119.1496 126.7617 114.094 119.1443 116.7591 126.3868 116.854 109.5147 110.5792 109.5452 108.9699 109.2326 108.9763 111.5123 111.5164 106.6967 111.1712 107.8553 107.846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 4 4 11 11 4 4 9 9 10 10 9 9 11 11 10 10 18 18 5 5 5 6 6 6 6 6 6 7 7 7 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 9 9 9 9 11 11 11 11 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 11 6 12 6 12 7 8 7 8 5 12 7 13 6 13 5 8 5 7 14 15 16 14 15 16 1 2 3 1 2 3 91.462 -88.3573 -179.819 0.2115 -0.0105 -179.98 179.8216 -0.1766 0.0116 -179.9866 0.0146 179.9847 -0.0237 -179.9636 0.0253 179.9625 -0.0179 179.9805 179.9962 -0.0019 -60.3594 179.5441 59.4203 119.6709 -0.4255 -120.5494 179.9509 -60.1259 60.0278 0.006 119.9292 -119.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24595 LenC2= 4449 LenP2D= 14409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00726 0.01509 0.01584 0.01653 0.02247 0.02335 0.02446 0.02746 0.02967 0.03442 0.07329 0.07420 0.10737 0.11035 0.15523 0.15980 0.16043 0.16808 0.17599 0.20515 0.22110 0.24252 0.24666 0.25241 0.25323 0.25518 0.26348 0.26911 0.28603 0.29349 0.30747 0.32037 0.34363 0.34432 0.34604 0.37937 0.42555 0.44371 0.45357 0.47806 0.49814 0.50398 0.60938 0.64420 0.66242 1.06044 13.69983 RFO step: Lambda=-5.66529970D-07. 1 2 3 0.00152495 0.00000131 0.00000000 0.00000124 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.48391 3.53978 3.53497 2.53617 4.05971 2.64013 2.68373 2.55657 2.57450 2.56920 2.55189 2.55984 1.92094 2.82011 2.87997 2.08930 2.07584 2.08903 1.47383 2.15344 2.07485 2.05489 2.05816 2.03033 2.09582 2.10636 2.03700 2.13983 2.18913 2.02379 2.07026 2.12750 1.99440 2.16128 1.92905 1.90798 1.92888 1.92421 1.84685 1.92642 1.89419 1.89467 1.96743 1.88953 1.90551 1.91093 3.14150 -0.00065 3.14151 -0.00025 0.00047 -3.14128 -3.14136 0.00083 -0.00030 -3.14130 -0.00047 3.14130 0.00030 3.13591 -0.00013 -3.13559 0.00013 3.14107 3.13968 -0.00130 -1.03146 3.13071 1.00706 2.10996 -0.01104 -2.13470 3.11293 -1.06374 1.00205 -0.03422 2.07229 -2.14510 0.00008 -0.00003 -0.00013 0.00005 0.00010 -0.00009 -0.00033 -0.00011 0.00010 0.00002 0.00008 -0.00007 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00065 0.00028 -0.00044 0.00016 0.00002 -0.00010 0.00005 -0.00009 0.00002 0.00007 -0.00001 -0.00004 0.00005 0.00001 -0.00019 0.00018 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00002 -0.00004 0.00008 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00007 -0.00014 -0.00017 -0.00007 0.00003 -0.00008 -0.00004 -0.00005 0.00003 -0.00010 0.00010 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00024 0.00019 -0.00019 0.00000 0.00009 -0.00005 -0.00027 -0.00009 -0.00005 0.00014 -0.00004 0.00007 -0.00003 0.00008 -0.00001 -0.00007 -0.00008 0.00001 0.00008 -0.00001 0.00007 -0.00006 0.00001 0.00005 -0.00014 0.00008 0.00000 0.00001 -0.00009 0.00003 0.00011 0.00000 -0.00001 -0.00012 -0.00003 -0.00011 0.00009 0.00000 -0.00006 0.00006 0.00005 0.00000 0.00003 0.00009 -0.00010 0.00000 -0.00016 -0.00025 0.00031 0.00037 0.00039 0.00019 0.00025 0.00027 -0.00025 -0.00033 -0.00023 -0.00030 -0.00038 -0.00028 0.00024 0.00006 -0.00038 0.00036 0.00191 -0.00003 -0.00031 -0.00021 0.00008 -0.00001 0.00024 -0.00017 0.00000 0.00002 -0.00023 -0.00001 0.00003 -0.00004 -0.00021 -0.00015 0.00001 0.00014 0.00009 -0.00004 0.00001 -0.00007 -0.00012 0.00018 -0.00008 -0.00010 0.00018 -0.00005 0.00031 -0.00026 0.00001 0.00016 -0.00011 0.00012 0.00006 -0.00025 -0.00010 -0.00010 0.00010 -0.00008 -0.00022 0.00039 0.00020 0.00076 -0.00001 0.00039 -0.00057 -0.00016 -0.00002 -0.00095 0.00051 -0.00042 0.00010 -0.00033 0.00050 -0.00059 -0.00055 0.00057 0.00002 0.00104 0.00090 -0.00005 0.00174 0.00148 0.00175 0.00216 0.00189 0.00216 -0.00141 -0.00162 -0.00162 -0.00242 -0.00263 -0.00263 0.00024 -0.00001 -0.00051 0.00019 0.00184 0.00001 -0.00039 -0.00024 0.00003 0.00003 0.00014 -0.00007 0.00002 0.00002 -0.00026 -0.00002 0.00002 -0.00003 0.00003 0.00005 -0.00018 0.00014 0.00018 -0.00008 -0.00026 -0.00016 -0.00017 0.00032 -0.00012 -0.00004 0.00015 0.00004 0.00030 -0.00033 -0.00007 0.00017 -0.00003 0.00011 0.00012 -0.00031 -0.00009 -0.00005 -0.00004 0.00000 -0.00022 0.00040 0.00011 0.00079 0.00010 0.00039 -0.00058 -0.00029 -0.00004 -0.00106 0.00060 -0.00042 0.00004 -0.00027 0.00055 -0.00060 -0.00053 0.00065 -0.00008 0.00104 0.00074 -0.00030 0.00205 0.00185 0.00214 0.00235 0.00214 0.00244 -0.00166 -0.00195 -0.00184 -0.00273 -0.00302 -0.00291 3.48415 3.53978 3.53446 2.53636 4.06154 2.64014 2.68334 2.55632 2.57453 2.56923 2.55203 2.55976 1.92096 2.82012 2.87972 2.08928 2.07586 2.08900 1.47385 2.15349 2.07467 2.05503 2.05834 2.03024 2.09557 2.10621 2.03683 2.14015 2.18901 2.02375 2.07041 2.12754 1.99470 2.16094 1.92898 1.90815 1.92885 1.92432 1.84697 1.92611 1.89410 1.89462 1.96739 1.88953 1.90529 1.91133 -3.14157 0.00014 -3.14158 0.00014 -0.00011 -3.14157 -3.14141 -0.00023 0.00030 3.14147 -0.00043 3.14103 0.00085 3.13531 -0.00066 -3.13494 0.00006 -3.14107 3.14042 -0.00160 -1.02941 3.13256 1.00920 2.11231 -0.00890 -2.13226 3.11128 -1.06569 1.00020 -0.03694 2.06928 -2.14802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000645 0.000115 0.006104 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.598168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 5 17 9 11 9 10 10 11 11 18 12 13 14 15 16 1.8436 1.8732 1.8706 1.3421 2.1483 1.3971 1.4202 1.3529 1.3624 1.3596 1.3504 1.3546 1.0165 1.4923 1.524 1.1056 1.0985 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 9 9 10 11 5 5 6 6 6 7 5 5 7 9 9 9 14 14 15 1 1 1 2 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 9 11 11 10 11 18 6 12 12 7 13 13 7 8 8 14 15 16 15 16 16 2 3 10 3 10 10 84.4441 123.3831 118.8802 117.7367 117.9237 116.3292 120.0819 120.6857 116.7113 122.603 125.4277 115.9544 118.617 121.897 114.2709 123.832 110.5263 109.3189 110.5166 110.2488 105.8166 110.3757 108.5293 108.5566 112.7256 108.2622 109.1779 109.4882 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 17 17 4 4 11 11 4 4 9 9 10 10 9 9 11 11 10 10 18 18 5 5 5 6 6 6 6 6 6 7 7 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 5 5 9 9 9 9 11 11 11 11 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 9 11 6 12 6 12 7 8 7 8 5 12 7 13 6 13 5 8 5 7 14 15 16 14 15 16 1 2 3 1 2 -180.0052 -0.0374 -180.005 -0.0142 0.027 -179.9823 -179.9869 0.0473 -0.0174 180.0169 -0.0266 179.9831 0.0172 179.6743 -0.0076 -179.6563 0.0077 -180.0299 179.8904 -0.0746 -59.0986 179.3767 57.7001 120.892 -0.6327 -122.3093 178.358 -60.9479 57.413 -1.9604 118.7337 -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 0 238.43869999999993 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:18ClClClONN2N2N2C3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s4;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.916628 0.000000 2.916796 2.910901 0.000000 6.282199 6.221577 6.221910 0.000000 4.960468 4.912128 4.910847 1.379404 0.000000 3.926034 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10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97487 1.01017 1.09658 0.89502 1.80177 1.78306 1.80308 0.22697 0.22893 0.22672 0.91630 0.67334 0.93423 0.88062 0.47293 0.90919 0.74386 1.22398 0.97470 1.01076 1.09416 0.90135 1.80168 1.79819 1.78796 0.22711 0.22720 0.22835 0.91338 0.87125 0.73764 0.90358 0.79606 0.57589 0.74386 1.22398 0.97472 1.01074 1.09458 0.90133 1.80170 1.79816 1.78794 0.22709 0.22719 0.22834 0.91376 0.87099 0.73751 0.90242 0.79456 0.57448 1.13247 0.85919 0.96730 0.93462 0.87855 1.41560 1.11460 0.20899 0.48398 0.31478 1.15915 0.83099 0.84442 0.63260 0.85414 1.03059 1.20594 0.11476 0.06201 0.40895 1.15968 0.83029 0.88823 0.70709 0.97658 1.08018 0.91027 -0.04714 0.16828 0.29568 1.15977 0.83016 0.89829 0.71005 0.97338 1.11136 0.86034 0.00960 0.15741 0.27581 1.15972 0.83047 0.88445 0.73975 1.15179 0.90995 0.87763 0.30880 0.09291 0.32480 1.17445 0.81411 0.78988 0.24656 0.91243 0.88241 0.74899 0.03704 -0.01241 0.16146 1.17436 0.81409 0.77565 0.25760 0.90519 0.88295 0.77714 -0.19066 0.21450 0.22658 1.17426 0.81426 0.78151 0.16858 0.86412 0.89134 0.84874 0.23439 0.05595 0.20488 1.17414 0.81430 0.72865 0.69828 0.94547 0.87256 0.94257 0.19795 0.16785 0.19099 1.17443 0.81370 0.68654 1.15031 0.92128 0.82132 0.81296 0.18682 0.20147 0.17219 0.50916 0.26041 0.50547 0.21437 0.50534 0.22796 0.49108 0.13461 0.50218 0.22405 -2.6092 3.2197 -1.7288 4.4904 -98.8388 -96.5160 -92.4448 -11.9686 6.8105 0.2696 -2.9056 -0.5828 3.4884 -11.9686 6.8105 0.2696 -170.4589 0.2840 0.1140 -47.6905 29.7562 -23.8132 -59.9152 1.7401 1.5276 -0.7512 -2910.4260 -1033.5567 -397.5896 -65.6568 84.1213 -63.4764 0.8964 1.3920 0.3591 -700.0169 -513.7361 -251.1017 2.8759 -3.2986 7.7616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43869999999993 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,13.1/rA:18ClClClO1NN2N2NC3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.017044 0.000000 3.015486 3.033825 0.000000 6.527515 6.416586 6.432201 0.000000 5.254846 5.135378 5.148280 1.342086 0.000000 4.071787 3.163760 3.132861 3.633625 2.389832 0.000000 2.931981 3.791007 3.828406 3.623420 2.422227 2.419057 0.000000 5.063931 6.023250 6.072858 2.625864 2.330964 4.100616 2.386520 0.000000 5.132423 4.387489 4.371714 2.411739 1.397098 1.352876 2.785395 3.606972 0.000000 2.809336 2.776145 2.779216 4.044903 2.703847 1.362368 1.359563 3.581103 2.326493 0.000000 4.274047 4.845927 4.880978 2.378905 1.420171 2.750060 1.350403 1.354608 2.411560 2.302302 0.000000 6.524065 5.362061 5.328790 2.814386 2.460343 2.496602 4.276505 4.790136 1.492336 3.723975 3.762326 0.000000 1.843604 1.873172 1.870627 5.568698 4.227246 2.448685 2.481092 4.866036 3.697797 1.524016 3.704151 4.944380 0.000000 7.132481 5.809987 6.229593 2.775659 2.755426 3.223255 4.762013 4.964798 2.146276 4.354259 4.094969 1.105609 5.614347 0.000000 6.628376 5.100279 5.038536 3.896326 3.374663 2.586778 4.784531 5.686308 2.125654 3.942548 4.535954 1.098489 4.895780 1.808237 0.000000 7.128163 6.276815 5.810225 2.756575 2.745446 3.230744 4.760999 4.953672 2.146048 4.359038 4.087881 1.105468 5.625552 1.763713 1.809515 0.000000 6.056186 6.796939 6.842131 2.148304 2.420354 4.592904 3.273824 1.025268 3.813457 4.329064 2.028014 4.742188 5.716044 4.779793 5.745240 4.764846 0.000000 4.851760 6.245716 6.307323 3.640113 3.274066 4.740801 2.627158 1.016518 4.457132 3.964425 2.061228 5.728314 5.031942 5.930318 6.571662 5.920961 1.800364 0.000000 0.8648900 0.3609858 0.3045671 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24595 LenC2= 4421 LenP2D= 14221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.56D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1866.64548808939 -1865.84236853505 0.803119554338 -1866.76990171797 -0.927533182918 -1866.85419944883 -0.084297730865 -1866.92975618329 -0.075556734462 -1866.95261035637 -0.022854173076 -1866.95389212198 -0.001281765612 -1866.95448215185 -0.000590029872 -1866.95455260441 -0.000070452560 -1866.95456432194 -0.000011717529 -1866.95456762785 -0.000003305908 -1866.95464149544 -0.000073867588 -1866.95464023825 0.000001257184 -1866.95464197962 -0.000001741362 -1866.95464208180 -0.000000102182 -1866.95464212678 -0.000000044985 -1866.95464212901 -0.000000002224 -1866.95464212932 -0.000000000317 -1866.95464212937 -0.000000000048 -1866.95464212934 0.000000000027 -1866.95464213 20 1.862314305401e+03 -6.736129632534e+03 1.847380968162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02654628e+00 1.26674618e+00 -6.80149968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.031161386 -0.035390611 -0.000021345 0.016356465 0.021008377 -0.036156122 0.016185379 0.020787655 0.035667598 -0.029332245 0.006365902 0.015364832 0.001704025 0.021713850 0.001748569 0.023755774 0.008671243 0.000788265 0.021202716 0.012342017 0.000958019 -0.036926781 0.000896296 -0.002360476 -0.002800303 0.019502710 0.002635116 -0.004076722 0.009831880 0.000156045 0.015882342 -0.054090718 0.002591281 -0.001580741 -0.009306882 0.000555163 -0.027085163 -0.013205313 0.000342014 -0.007628008 0.003272738 -0.004019938 0.005287445 -0.001421627 -0.000544106 -0.007477820 0.001234979 0.003262955 -0.018880291 -0.006064242 -0.020883967 0.004252541 -0.006148254 -0.000083904 0.054090718 0.017316625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1867.03697302727 -1867.03699235542 -0.000019328152 -1867.03698788130 0.000004474127 -1867.03699258085 -0.000004699557 -1867.03699275381 -0.000000172956 -1867.03699277600 -0.000000022190 -1867.03699277793 -0.000000001925 -1867.03699277801 -0.000000000085 -1867.03699277801 0.000000000002 -1867.03699277802 -0.000000000013 -1867.03699278 10 1.861165592493e+03 -6.666814539749e+03 1.813727266147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 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 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 -100.723790 -100.720507 -100.720400 -18.777461 -14.150853 -14.061550 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22396 0.97504 1.01051 1.09907 0.90224 1.80030 1.78315 1.80311 0.22725 0.22920 0.22712 0.89538 0.67024 0.93008 0.88400 0.53035 0.93577 0.74388 1.22396 0.97495 1.01110 1.09550 0.91216 1.80033 1.79809 1.78798 0.22758 0.22772 0.22883 0.89190 0.86375 0.73158 0.90378 0.84058 0.63776 0.74388 1.22396 0.97495 1.01109 1.09573 0.91155 1.80115 1.79792 1.78733 0.22745 0.22773 0.22889 0.90300 0.86172 0.72326 0.91691 0.83682 0.62460 1.13276 0.85894 0.97863 0.96961 0.79305 1.33551 1.15427 0.19794 0.47367 0.45327 1.15937 0.83081 0.86202 0.64787 0.94481 1.01441 1.06270 0.08958 0.11453 0.36986 1.15972 0.83030 0.89143 0.71767 0.98126 1.09038 0.87277 -0.01067 0.14836 0.28132 1.15968 0.83036 0.88729 0.70834 0.95044 1.11110 0.89299 -0.03624 0.18623 0.29010 1.15905 0.83134 0.82420 0.73062 1.01114 0.97535 1.17227 0.19765 0.19526 0.50026 1.17444 0.81418 0.78508 0.26404 0.87016 0.87716 0.78425 0.03530 -0.03900 0.17948 1.17433 0.81426 0.76862 0.27736 0.88403 0.86070 0.81749 -0.23241 0.19475 0.22145 1.17434 0.81434 0.78097 0.17858 0.88785 0.83658 0.82761 0.05160 0.08394 0.16485 1.17414 0.81433 0.72602 0.71311 0.94193 0.87249 0.93922 0.18661 0.16733 0.21195 1.17480 0.81366 0.69645 1.16047 0.88047 0.75639 0.75417 0.17620 0.18319 0.17163 0.50050 0.24274 0.50513 0.23842 0.50050 0.24268 0.46870 0.16214 0.48306 0.16166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O N N N N C C C C C H H H H H 0.129353 0.098589 0.102056 -0.347650 -0.095958 0.037469 0.019689 -0.597144 0.254917 0.219430 0.199332 -0.747127 -0.767426 0.256756 0.256446 0.256821 0.369167 0.355281 0.00000 -1.21789035e+00 -6.66174696e-01 -5.86362764e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0956 -1.6932 -0.1490 3.5315 -104.9366 -84.2298 -95.5965 3.5374 -0.0800 0.5300 -10.0156 10.6912 -0.6756 3.5374 -0.0800 0.5300 -163.8844 -54.1641 3.6327 -94.6847 -27.6279 1.6079 -57.5313 -5.2352 -1.4267 -2.0089 -3317.0857 -970.8812 -431.7864 79.7784 -50.2083 52.1907 -0.9845 -44.6193 -8.2555 -626.7407 -590.0958 -261.6866 2.4876 -8.1890 11.4636 0 -1867.0369928 4.879E-9 9.837E-5 -7.4463483,7.9486123,-0.502264,2.6299867,-0.059469,0.394066 C01 [X(C5H5Cl3N4O1)] -1.2178903 -0.6661747 -0.0586363 @ 0.000039737 -0.000078253 0.000011354 -0.000015710 -0.000028850 0.000018774 -0.000010479 -0.000075301 -0.000112856 -0.000218852 0.000056998 -0.000044980 0.000388282 -0.000111251 0.000087891 -0.000139845 0.000024680 0.000003254 0.000080986 0.000001323 -0.000042198 -0.000032991 0.000139893 -0.000004175 0.000074472 -0.000015051 -0.000021020 0.000070023 -0.000107020 0.000046221 -0.000311882 0.000062922 -0.000092538 -0.000021856 -0.000001480 -0.000024465 -0.000060788 0.000183018 0.000114741 -0.000001500 -0.000006186 0.000007619 0.000000673 0.000016012 0.000012656 0.000035523 0.000012607 0.000006952 0.000161609 -0.000074205 0.000012881 -0.000037402 0.000000143 0.000019890 238.43869999999993 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,13.1/rA:18ClClClO1NN2N2NC3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000035503 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H5Cl3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.43869999999993 0 1 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,13.1/rA:18ClClClO1NN2N2NC3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24714.inp" -scrdir="/scratch/" chk=000035503-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 000035503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 (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| 0.000356 0.000092 0.127053 0.036701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.8846613018 164 368 164 61 61 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43869999999993 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,13.1/rA:18ClClClO1NN2N2NC3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.017044 0.000000 3.015486 3.033825 0.000000 6.527515 6.416586 6.432201 0.000000 5.254847 5.135379 5.148280 1.342085 0.000000 4.071787 3.163759 3.132861 3.633625 2.389833 0.000000 2.931982 3.791007 3.828405 3.623420 2.422227 2.419056 0.000000 5.063931 6.023250 6.072858 2.625863 2.330964 4.100616 2.386520 0.000000 5.132423 4.387489 4.371714 2.411738 1.397097 1.352877 2.785395 3.606971 0.000000 2.809336 2.776145 2.779216 4.044903 2.703847 1.362369 1.359563 3.581103 2.326494 0.000000 4.274048 4.845928 4.880979 2.378904 1.420171 2.750061 1.350403 1.354608 2.411560 2.302303 0.000000 6.524066 5.362062 5.328791 2.814386 2.460343 2.496603 4.276505 4.790136 1.492337 3.723976 3.762327 0.000000 1.843605 1.873172 1.870627 5.568698 4.227246 2.448685 2.481092 4.866036 3.697798 1.524016 3.704152 4.944381 0.000000 7.132481 5.809986 6.229593 2.775658 2.755425 3.223255 4.762012 4.964797 2.146275 4.354259 4.094969 1.105609 5.614347 0.000000 6.628376 5.100279 5.038536 3.896326 3.374663 2.586778 4.784531 5.686308 2.125654 3.942548 4.535955 1.098489 4.895780 1.808237 0.000000 7.128163 6.276815 5.810225 2.756574 2.745445 3.230744 4.760998 4.953671 2.146047 4.359038 4.087881 1.105467 5.625552 1.763713 1.809515 0.000000 6.056187 6.796939 6.842131 2.148303 2.420354 4.592904 3.273825 1.025268 3.813456 4.329065 2.028014 4.742188 5.716044 4.779792 5.745240 4.764845 0.000000 4.851760 6.245716 6.307323 3.640113 3.274067 4.740801 2.627159 1.016518 4.457132 3.964425 2.061228 5.728314 5.031942 5.930318 6.571662 5.920961 1.800364 0.000000 C5H5Cl3N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43869999999993 AuxInfo=1/0/N:12,9,10,11,13,1,2,3,8,6,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,13.1/rA:18ClClClO1NN2N2NC3C3C3CCHHHHH/rB:;;;s4;;;;s5s6;s6s7;s5s7s8;s9;s1s2s3s10;s12;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.8648900 0.3609857 0.3045670 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24595 LenC2= 4421 LenP2D= 14221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.56D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1866.74668330236 -1865.50201865969 1.244664642676 -1866.48644571781 -0.984427058125 -1866.67990251844 -0.193456800628 -1866.97872301372 -0.298820495281 -1867.01178345989 -0.033060446166 -1867.03248186184 -0.020698401955 -1867.03630957333 -0.003827711483 -1867.03682519008 -0.000515616753 -1867.03691914491 -0.000093954826 -1867.03693504120 -0.000015896292 -1867.03696006765 -0.000025026458 -1867.03695800658 0.000002061073 -1867.03696036750 -0.000002360921 -1867.03696037234 -0.000000004838 -1867.03696071856 -0.000000346223 -1867.03696074474 -0.000000026181 -1867.03696074594 -0.000000001195 -1867.03696074604 -0.000000000096 -1867.03696074604 0.000000000000 -1867.03696075 20 1.861165637182e+03 -6.666814587246e+03 1.813727328016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788896. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.10D-14 1.75D-09 XBig12= 7.31D+02 2.35D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 8.66D+02 9.95D+00. 54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 2.74D+00 1.94D-01. 54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 4.62D-03 7.83D-03. 49 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 3.59D-06 2.27D-04. 16 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 6.92D-10 2.96D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 2.02D-13 7.08D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.75D-09 XBig12= 2.44D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.347 -3.898 132.720 -0.013 -0.022 78.295 406.465 -23.035 279.514 0.054 -0.032 144.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.800S Fri May 5 14:18:36 2017 -100.72379 -100.72051 -100.72040 -18.77746 -14.15085 -14.06155 -14.04841 -14.04018 -10.08571 -10.05802 -10.02290 -10.02012 -9.91741 -9.20257 -9.19910 -9.19898 -7.02952 -7.02592 -7.02577 -7.01422 -7.01370 -7.01086 -7.01075 -7.01046 -7.01039 -1.04471 -0.95752 -0.90916 -0.86125 -0.84762 -0.79774 -0.76319 -0.76001 -0.71546 -0.67094 -0.63298 -0.58389 -0.56135 -0.52138 -0.49883 -0.47614 -0.45725 -0.44308 -0.43410 -0.41788 -0.39969 -0.39716 -0.37304 -0.36669 -0.34376 -0.31260 -0.30202 -0.29361 -0.29116 -0.28036 -0.27633 -0.27268 -0.26345 -0.26040 -0.21850 -0.21323 -0.12234 -0.09012 -0.08925 -0.04574 -0.03159 0.03983 0.04005 0.06193 0.08561 0.09288 0.12042 0.12625 0.13761 0.16212 0.16550 0.17639 0.18211 0.21210 0.21794 0.24876 0.25084 0.25351 0.26800 0.30249 0.31079 0.31382 0.31705 0.33810 0.34526 0.35905 0.37157 0.38136 0.41454 0.42347 0.43381 0.45638 0.48184 0.50241 0.51455 0.52696 0.54846 0.55820 0.56927 0.59127 0.60529 0.62227 0.64809 0.65767 0.68210 0.68602 0.70284 0.71508 0.72893 0.73806 0.75239 0.77417 0.77944 0.79691 0.81898 0.83251 0.85051 0.88309 0.92387 0.94757 0.95751 0.97251 1.00196 1.02861 1.05021 1.06381 1.12492 1.17198 1.23177 1.26520 1.34896 1.37757 1.44188 1.64330 5.85024 5.85480 5.87711 5.88571 5.88850 5.89899 5.89997 5.90158 5.91122 8.61316 8.68618 8.73917 22.37111 22.39928 22.40948 22.52362 22.60913 31.36373 31.42821 31.46223 31.52014 41.50091 217.49284 217.56337 217.62474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O N N N N C C C C C H H H H H 0.129367 0.098589 0.102059 -0.347658 -0.095924 0.037453 0.019646 -0.597116 0.254934 0.219463 0.199313 -0.747110 -0.767452 0.256745 0.256441 0.256817 0.369159 0.355274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N N N N C C C C C 0.129367 0.098589 0.102059 -0.347658 -0.095924 0.037453 0.019646 0.127317 0.254934 0.219463 0.199313 0.022893 -0.767452 0.00000 -1.19306288e+00 7.11971546e-01 -6.59537728e-03 1.62346563e+02 -3.89828718e+00 1.32719799e+02 -1.29192697e-02 -2.21273042e-02 7.82946189e+01 -7.8281 -6.5715 -1.6457 -0.0023 0.0020 0.0024 8.3724 69.3296 118.9971 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 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 3.4018 69.3209 118.9906 123.4805 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