Gaussian 09 GINC-KIMIK2067 CBGUSER 000284020 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.54069999999996 0 1 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22758.inp" -scrdir="/scratch/" chk=000284020.chk nprocshared=4 mem=3GB #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 000284020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 7 11 5 11 15 6 16 17 7 8 9 10 9 10 12 13 14 18 1.7309 1.2156 1.4307 1.4055 1.0227 1.4134 1.01 1.0098 1.4084 1.4127 1.4095 1.4145 1.3915 1.3877 1.0994 1.0887 1.0889 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 11 6 6 16 3 3 7 4 4 9 1 1 5 5 5 10 6 6 7 6 6 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 15 15 16 17 17 7 8 8 9 10 10 5 9 9 10 12 12 7 13 13 8 14 14 3 18 18 125.6637 116.1487 118.1768 116.3565 116.4652 112.2328 120.2913 121.8915 117.8168 120.0947 120.2164 119.5577 120.1881 117.4684 122.3434 120.8437 119.4541 119.7007 118.9996 120.8345 120.1613 120.4367 120.0975 119.4612 123.5818 123.687 112.7307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 5 5 15 15 16 16 17 17 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 7 8 2 18 2 18 9 10 9 10 1 9 1 9 10 12 10 12 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 14 -168.8874 11.3447 9.8845 -169.8833 -1.3018 178.9451 179.9487 0.1957 159.8771 -24.3055 23.9588 -160.2238 0.5807 -179.5401 -179.6421 0.237 179.7314 -0.7153 -0.0419 179.5114 175.4941 -3.734 -0.3509 -179.579 -175.2952 3.9178 0.5447 179.7576 179.8432 -0.9234 -0.0391 179.1943 -0.3457 -179.5637 -179.8979 0.8841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 3570 NPrTT= 18017 LenC2= 3321 LenP2D= 11637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.01250 0.01466 0.01514 0.01633 0.01734 0.01822 0.01935 0.02022 0.02052 0.02082 0.02105 0.02120 0.02144 0.07352 0.14656 0.15996 0.16000 0.16001 0.16011 0.16073 0.16337 0.20026 0.22315 0.22649 0.23552 0.24419 0.25019 0.26067 0.28434 0.32799 0.33764 0.34744 0.34954 0.35314 0.40657 0.41456 0.42450 0.43335 0.43769 0.43956 0.45201 0.45879 0.45996 0.46775 0.49933 0.53627 0.94723 RFO step: Lambda=-3.21012666D-06. 1 2 3 0.00168314 0.00000927 0.00000000 0.00003659 0.00003557 0.00003557 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 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 3.48198 2.38641 2.68552 2.62107 1.93851 2.63584 1.91841 1.91825 2.67917 2.69136 2.69306 2.69294 2.64596 2.65311 2.06370 2.06724 2.07124 2.10383 2.23752 2.00671 2.03895 2.10499 2.11506 2.06289 2.09364 2.15560 2.03394 2.10564 2.11344 2.06410 2.07166 2.05347 2.15806 2.11213 2.05954 2.11152 2.07930 2.10927 2.09462 2.11884 2.08623 2.07812 2.20651 2.13851 1.93816 3.13581 -0.00620 -0.00270 3.13848 0.00232 -3.13844 3.14077 0.00002 3.13255 -0.01029 0.01565 -3.12719 0.00036 3.14154 -3.14085 0.00033 -3.14128 0.00074 -0.00009 -3.14125 3.13948 -0.00090 -0.00091 -3.14129 -3.13922 0.00203 0.00116 -3.14078 3.14136 -0.00144 0.00018 3.14057 -0.00066 3.14128 3.14049 -0.00076 -0.00012 0.00059 -0.00005 -0.00008 -0.00003 0.00011 0.00027 0.00029 0.00036 -0.00033 -0.00021 0.00017 0.00019 0.00023 0.00000 0.00022 0.00009 0.00041 0.00019 0.00015 -0.00034 -0.00005 0.00000 0.00005 -0.00002 -0.00025 0.00026 -0.00003 0.00006 -0.00003 0.00017 0.00021 -0.00038 -0.00007 0.00003 0.00005 0.00023 -0.00005 -0.00018 -0.00001 0.00003 -0.00002 -0.00005 0.00013 -0.00009 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00006 0.00005 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00120 -0.00061 0.00008 0.00033 -0.00002 -0.00013 -0.00002 0.00000 0.00006 0.00006 0.00002 0.00010 0.00040 0.00002 -0.00007 -0.00002 0.00002 0.00010 -0.00040 0.00009 0.00031 0.00021 0.00017 0.00029 -0.00020 -0.00002 0.00021 0.00009 -0.00011 0.00002 0.00032 0.00007 -0.00038 0.00007 0.00019 -0.00025 0.00019 -0.00017 -0.00003 -0.00010 -0.00004 0.00015 0.00012 0.00059 -0.00071 -0.00147 -0.00153 -0.00053 -0.00058 0.00056 0.00036 -0.00039 -0.00060 0.00514 0.00631 -0.00685 -0.00568 -0.00010 0.00017 -0.00004 0.00023 -0.00007 0.00003 -0.00013 -0.00003 0.00113 0.00093 -0.00001 -0.00021 -0.00104 -0.00068 0.00010 0.00046 0.00011 0.00030 -0.00016 0.00004 -0.00002 -0.00039 -0.00013 -0.00049 -0.00060 0.00057 0.00007 -0.00009 -0.00010 0.00035 0.00048 0.00051 0.00075 -0.00078 -0.00062 0.00028 0.00011 0.00036 0.00003 0.00059 0.00020 0.00108 0.00132 0.00086 -0.00217 -0.00022 0.00007 0.00027 -0.00014 -0.00078 0.00093 -0.00014 0.00031 -0.00017 0.00058 0.00072 -0.00130 -0.00032 0.00009 0.00023 0.00088 0.00001 -0.00089 -0.00002 0.00021 -0.00019 -0.00017 0.00033 -0.00016 0.00341 0.00335 0.00159 0.00153 -0.00090 -0.00168 0.00095 0.00016 0.00255 0.00163 -0.00333 -0.00426 -0.00022 -0.00064 -0.00016 -0.00059 0.00024 0.00040 0.00019 0.00035 -0.00012 -0.00068 0.00078 0.00022 -0.00027 -0.00026 -0.00118 -0.00117 -0.00032 0.00023 0.00010 0.00065 0.00069 0.00069 0.00053 0.00052 -0.00181 -0.00004 0.00016 0.00025 -0.00011 0.00022 0.00046 0.00051 0.00080 -0.00072 -0.00060 0.00037 0.00051 0.00037 -0.00004 0.00057 0.00021 0.00118 0.00092 0.00095 -0.00186 -0.00020 0.00006 0.00038 -0.00034 -0.00080 0.00114 -0.00005 0.00020 -0.00016 0.00089 0.00079 -0.00168 -0.00025 0.00028 -0.00002 0.00108 -0.00016 -0.00092 -0.00012 0.00016 -0.00004 -0.00005 0.00092 -0.00087 0.00194 0.00182 0.00107 0.00095 -0.00033 -0.00133 0.00055 -0.00044 0.00769 0.00793 -0.01018 -0.00993 -0.00032 -0.00047 -0.00021 -0.00036 0.00017 0.00043 0.00006 0.00031 0.00100 0.00025 0.00077 0.00001 -0.00132 -0.00095 -0.00108 -0.00071 -0.00021 0.00053 -0.00006 0.00069 0.00067 0.00030 0.00040 0.00003 3.48017 2.38637 2.68568 2.62131 1.93839 2.63606 1.91887 1.91876 2.67998 2.69065 2.69246 2.69331 2.64646 2.65348 2.06366 2.06782 2.07146 2.10501 2.23843 2.00766 2.03709 2.10478 2.11511 2.06327 2.09331 2.15480 2.03508 2.10559 2.11365 2.06395 2.07255 2.05425 2.15638 2.11188 2.05981 2.11149 2.08037 2.10911 2.09370 2.11871 2.08639 2.07808 2.20646 2.13943 1.93729 3.13774 -0.00438 -0.00163 3.13943 0.00198 -3.13976 3.14133 -0.00042 3.14024 -0.00235 0.00547 -3.13712 0.00005 3.14107 -3.14105 -0.00003 -3.14111 0.00117 -0.00004 -3.14094 3.14048 -0.00065 -0.00014 -3.14127 -3.14054 0.00108 0.00008 -3.14149 3.14115 -0.00090 0.00012 3.14126 0.00001 3.14158 3.14089 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000592 0.000152 0.007559 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.986061e-06 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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 7 11 5 11 15 6 16 17 7 8 9 10 9 10 12 13 14 18 1.8426 1.2628 1.4211 1.387 1.0258 1.3948 1.0152 1.0151 1.4178 1.4242 1.4251 1.425 1.4002 1.404 1.0921 1.0939 1.0961 1.1133 -DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004 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 5 5 11 6 6 16 3 3 7 4 4 9 1 1 5 5 5 10 6 6 7 6 6 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 15 15 16 17 17 7 8 8 9 10 10 5 9 9 10 12 12 7 13 13 8 14 14 3 18 18 128.2004 114.9761 116.8233 120.6068 121.1839 118.1947 119.957 123.5067 116.5363 120.6442 121.0913 118.2645 118.6972 117.6551 123.6477 121.0162 118.0029 120.9809 119.1349 120.8521 120.013 121.4003 119.5322 119.0675 126.4238 122.5276 111.0485 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D32 D33 D34 D35 11 11 15 15 5 5 15 15 16 16 17 17 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 7 8 2 18 2 18 9 10 9 10 1 9 1 9 10 12 10 12 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 179.6685 -0.3551 -0.1545 179.8219 0.1328 -179.8192 179.953 0.001 179.4819 -0.5893 0.8965 -179.1748 0.0208 179.997 -179.9572 0.019 -179.9823 0.0423 -0.0052 -179.9806 179.8788 -0.0517 -0.052 -179.9825 -179.8641 0.1162 0.0663 -179.9534 179.9866 -0.0823 0.0102 179.9412 -0.0378 179.9818 179.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 0 163.54069999999996 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.253587 0.000000 3.011722 2.311576 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97434 1.00986 1.08495 0.93065 1.80235 1.78410 1.80261 0.22697 0.22824 0.22759 0.92212 0.69265 0.91910 0.93287 0.54941 0.96805 1.13244 0.85928 0.97149 0.84151 1.32360 1.07299 1.01513 0.43598 0.20261 0.37320 1.15917 0.83113 0.82516 0.73591 0.96033 0.99907 1.15316 0.10837 0.16682 0.47972 1.15917 0.83120 0.82623 0.78251 0.94620 0.97713 1.20072 0.18778 0.17149 0.55790 1.17429 0.81409 0.75695 0.27601 0.81052 0.93159 0.86037 -0.11242 -0.27550 0.19687 1.17442 0.81410 0.76933 0.31619 0.84208 0.93710 0.78795 -0.07617 -0.20670 0.18769 1.17432 0.81390 0.74249 0.68260 0.96063 0.77797 0.87082 0.14918 -0.08393 0.26811 1.17435 0.81405 0.75372 0.53559 0.95761 0.91757 0.75507 0.06834 0.07840 0.23117 1.17425 0.81412 0.74271 0.51447 0.91169 0.91752 0.83127 0.13808 0.12005 0.25000 1.17429 0.81412 0.74511 0.53891 0.91554 0.92729 0.80711 0.10237 0.13855 0.26312 1.17450 0.81427 0.79733 0.36522 0.91565 0.87250 0.74332 0.13903 0.09296 0.16286 0.50079 0.19313 0.51389 0.23364 0.51725 0.25026 0.49084 0.20861 0.50433 0.20408 0.50510 0.20693 0.51525 0.30584 2.7772 1.2879 0.4881 3.0999 -57.6328 -69.1743 -75.1362 -12.8024 6.3037 -0.5465 9.6816 -1.8599 -7.8217 -12.8024 6.3037 -0.5465 42.9363 -67.3019 0.4829 16.1733 7.4022 13.5925 -9.5906 -16.6622 -1.5469 -6.6689 -1420.9507 -1019.1630 -83.2639 -120.0663 111.5317 -44.1531 -4.3709 25.8571 -6.0114 -438.2905 -322.6972 -198.3441 -12.4373 20.6351 11.9752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54069999999996 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.382920 0.000000 3.036670 2.366124 0.000000 5.230291 6.692692 5.695351 0.000000 2.813172 3.017340 1.421117 4.275118 0.000000 4.120013 5.398836 4.300578 1.394827 2.880300 0.000000 1.842583 4.419955 2.458006 3.716313 1.417758 2.436069 0.000000 4.122040 2.951076 2.506499 3.741870 1.424207 2.467113 2.417148 0.000000 2.783984 5.435530 3.764774 2.450068 2.484026 1.425107 1.400179 2.831945 0.000000 4.624281 4.298336 3.781656 2.455438 2.461733 1.425040 2.781812 1.403964 2.446434 0.000000 4.388782 1.262835 1.387010 6.671274 2.526120 5.296891 3.780967 3.066633 5.002093 4.467866 0.000000 4.976148 2.215138 2.730392 4.630240 2.163672 3.459784 3.404595 1.092066 3.923946 2.177655 2.755134 0.000000 2.885052 6.463810 4.623511 2.709644 3.463384 2.196950 2.165527 3.925633 1.093937 3.448961 5.932440 5.017532 0.000000 5.720326 4.713004 4.663487 2.696367 3.446291 2.184458 3.877823 2.160485 3.442294 1.096055 5.133918 2.498710 4.362876 0.000000 2.465087 3.238746 1.025813 6.172290 2.074355 4.800667 2.579541 3.384600 3.978514 4.536025 2.064013 3.736546 4.650656 5.500598 0.000000 6.151757 6.958559 6.279321 1.015177 4.868975 2.101908 4.534244 4.067006 3.371749 2.670203 7.112076 4.786716 3.721318 2.479193 6.866828 0.000000 5.307735 7.506474 6.275358 1.015093 4.880656 2.107653 4.059240 4.569483 2.670918 3.379158 7.364008 5.525809 2.500970 3.708559 6.619339 1.742055 0.000000 4.718108 2.084736 2.066984 7.671494 3.428328 6.282709 4.513035 4.150771 5.831493 5.543522 1.113299 3.864891 6.675881 6.241767 2.253140 8.164412 8.308961 0.000000 1.1866822 0.7389664 0.4553895 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= 129 129 129 129 129 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 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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -914.825026370790 -914.723419605314 0.101606765476 -914.973416647287 -0.249997041974 -915.000914379396 -0.027497732108 -915.066701909499 -0.065787530103 -915.068380431251 -0.001678521752 -915.068771888677 -0.000391457426 -915.068821629407 -0.000049740730 -915.068827285818 -0.000005656411 -915.068796803305 0.000030482513 -915.068796931832 -0.000000128526 -915.068796892819 0.000000039012 -915.068796990773 -0.000000097953 -915.068797004559 -0.000000013786 -915.068797004850 -0.000000000291 -915.068797004893 -0.000000000043 -915.068797004897 -0.000000000005 -915.068797005 17 9.121293009022e+02 -3.464612609334e+03 9.826411602544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09262245e+00 5.06715266e-01 1.92021596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011969183 0.045503015 0.001187256 -0.007158014 -0.066977053 0.009808796 -0.002896859 -0.002287225 0.000250387 -0.008360530 0.002930668 0.007068755 -0.015865528 0.000481233 -0.000385043 0.014795675 -0.006781188 -0.005091987 0.005493777 -0.027838076 -0.000353337 -0.011582562 -0.011560878 -0.000662797 0.003889755 -0.003850145 -0.000453974 0.007196637 -0.000215882 0.000022417 0.014274141 0.060830393 -0.009631427 0.004094732 0.006073574 0.000698066 0.002626635 0.002828547 -0.000068369 0.001642766 -0.004330291 -0.000350877 -0.001173689 0.001456228 0.001089727 0.001054483 -0.011645170 -0.001650789 0.007956316 0.009019226 -0.000866812 -0.004018552 0.006363025 -0.000609992 0.066977053 0.015589145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.081507170742 -915.081756026457 -0.000248855715 -915.081699819545 0.000056206911 -915.081765212915 -0.000065393369 -915.081766980795 -0.000001767880 -915.081759257318 0.000007723477 -915.081759364154 -0.000000106836 -915.081759255356 0.000000108798 -915.081759430094 -0.000000174738 -915.081759435603 -0.000000005509 -915.081759436121 -0.000000000518 -915.081759436137 -0.000000000015 -915.081759436157 -0.000000000020 -915.081759436 13 9.116074395187e+02 -3.444218110821e+03 9.727517140698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.717420 -18.742886 -14.048725 -14.019416 -10.001138 -9.974044 -9.965171 -9.960887 -9.919693 -9.911513 -9.910471 -9.196376 -7.021779 -7.008697 -7.008187 -0.951375 -0.872924 -0.852530 -0.802294 -0.757312 -0.685302 -0.674055 -0.599259 -0.569755 -0.538093 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137.016891 29.118144 22.044677 22.047082 15.958163 15.955841 15.957886 15.956274 15.954286 15.954730 15.954872 21.398215 20.479766 20.496629 20.497963 2.484409 2.085154 1.867632 2.341795 2.063705 1.729290 1.955432 1.697440 1.552748 1.659530 1.331635 1.506606 1.514106 1.562589 1.522414 1.632268 1.485380 1.216251 1.730647 1.284101 2.182379 1.551119 1.628012 1.855599 2.387539 1.699639 1.500739 2.320860 1.663286 1.922723 1.461260 2.681767 1.940110 1.291028 1.360690 1.207317 1.878537 1.685583 1.587705 1.463318 1.533190 1.518701 1.315326 1.269498 1.661808 1.612422 1.235721 1.277871 2.363282 1.307273 1.195104 1.217440 1.377544 1.290809 1.497507 1.955778 2.179890 2.131914 1.533283 2.323796 2.002119 1.519570 2.306915 2.331303 2.205426 2.280016 1.630596 3.373973 1.983007 2.834698 1.967472 2.101695 2.467099 3.006809 2.832471 2.379005 2.769706 3.093411 2.712954 2.719272 2.718737 2.556719 2.685610 2.746669 2.895233 3.052607 3.050319 2.818055 2.872944 2.889452 2.838038 3.054933 2.985765 2.786992 3.217249 2.820918 2.781797 2.979498 3.536380 3.115564 3.706700 4.861721 16.517902 16.578241 16.515292 34.868699 57.410838 57.395440 57.408439 57.406160 57.394277 57.399109 57.382346 80.073146 80.070914 105.849392 561.950547 9.116074395187D+02 PT611.600S 2018-03-26T17:38:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C H H H H H H H -0.023707 -0.228246 -0.418836 -0.640321 0.567221 0.454012 -0.356094 -0.285872 -0.414161 -0.426407 -0.077639 0.306081 0.252470 0.232489 0.300547 0.291582 0.287968 0.178912 0.00000 -9.97404 -9.96517 -9.96089 -9.91969 -9.91151 -9.91047 -9.19638 -7.02178 -7.00870 -7.00819 -0.95137 -0.87292 -0.85253 -0.80229 -0.75731 -0.68530 -0.67405 -0.59926 -0.56976 -0.53809 -0.51454 -0.47923 -0.47641 -0.44953 -0.40666 -0.40091 -0.38857 -0.38719 -0.37167 -0.35269 -0.35004 -0.32271 -0.31715 -0.28735 -0.28713 -0.24226 -0.22883 -0.20793 -0.17424 -0.05095 -0.04707 -0.03228 0.00075 0.04695 0.06667 0.09716 0.10232 0.11147 0.11969 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.71742 -18.74289 -14.04872 -14.01942 -10.00114 -9.97404 -9.96517 -9.96089 -9.91969 -9.91151 -9.91047 -9.19638 -7.02178 -7.00870 -7.00819 -0.95137 -0.87292 -0.85253 -0.80229 -0.75731 -0.68530 -0.67405 -0.59926 -0.56976 -0.53809 -0.51454 -0.47923 -0.47641 -0.44953 -0.40666 -0.40091 -0.38857 -0.38719 -0.37167 -0.35269 -0.35004 -0.32271 -0.31715 -0.28735 -0.28713 -0.24226 -0.22883 -0.20793 -0.17424 -0.05095 -0.04707 -0.03228 0.00075 0.04695 0.06667 0.09716 0.10232 0.11147 0.11969 0.14931 0.15514 0.16757 0.19093 0.20385 0.21993 0.25290 0.25390 0.25879 0.27787 0.28206 0.28802 0.32142 0.32903 0.33342 0.34640 0.35360 0.35809 0.36607 0.38910 0.39449 0.41027 0.41771 0.42007 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0.14119 -0.08820 0.00012 -0.01935 -0.00012 -0.00561 0.10998 -0.00005 0.05510 -0.01762 -0.02336 0.12867 0.02170 0.00083 -0.05110 -0.00187 -0.13059 -0.05495 -0.01310 0.08660 0.02352 0.12252 -0.06072 -0.34758 0.12147 0.13409 -0.09200 0.28501 -0.28888 1.16716 -0.56710 0.13381 0.17523 0.05437 0.09754 -0.05836 0.05151 0.33154 0.00001 -0.00804 -0.00210 0.01800 0.01529 0.03129 0.00509 -0.00203 -0.00326 0.00386 0.00104 0.00561 -0.00268 0.01852 0.00329 0.00004 0.00101 0.00052 0.00012 0.00216 0.00127 0.00098 0.00048 0.00085 -0.00013 0.00153 0.00110 -0.00029 0.00015 0.00000 -0.00667 -0.00138 -0.00541 -0.01319 0.00801 0.00294 0.00393 -0.01342 0.00044 -0.01536 0.02183 0.02676 -0.02620 -0.10496 0.07063 -0.01582 -0.04574 -0.00040 -0.05963 -0.00162 -0.10703 -0.01672 0.00009 0.00034 -0.01506 -0.00011 0.00035 0.27494 -0.00018 -0.00027 0.00006 -0.05942 -0.00101 -0.05559 0.28635 0.13269 -0.00809 -0.61920 -0.82793 -0.42610 -0.04244 0.10366 0.30989 -0.04077 0.49658 -0.57802 -0.01308 -0.18703 -0.91865 -0.00471 0.05838 0.60857 0.02683 1.88321 0.01094 -0.73755 0.43878 0.65945 -0.01757 -0.84129 -0.43888 -0.05511 0.52151 0.58566 0.62159 -0.15750 -0.00453 -0.13026 -0.00216 0.54968 1.57973 -0.00195 0.44765 -0.27568 -0.25244 0.68407 0.13771 0.00497 -0.50064 0.00665 0.74781 -0.35909 -0.62267 -1.59506 -0.12200 -0.14585 -0.19317 1.37058 -0.60692 -0.43651 0.25383 -0.97937 0.78215 -2.38412 1.32748 -0.52891 -0.36686 -0.21656 -0.22894 -0.06584 -0.26593 -1.53723 0.00032 0.04066 -0.00833 -0.08592 -0.09573 -0.10139 -0.02933 0.02362 0.01579 -0.04693 -0.02286 -0.02714 0.01629 -0.10602 -0.01669 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97467 1.01021 1.08557 0.93575 1.80161 1.78311 1.80279 0.22735 0.22893 0.22789 0.90867 0.67207 0.91767 0.94567 0.60167 0.98725 1.13254 0.85921 0.97442 0.86388 1.31898 1.03905 1.01430 0.45252 0.21809 0.38926 1.15915 0.83112 0.82749 0.72357 0.96674 1.00162 1.15219 0.09218 0.15967 0.47584 1.15901 0.83143 0.80971 0.75589 0.94854 0.97965 1.23010 0.19282 0.22584 0.56912 1.17429 0.81413 0.75709 0.28402 0.81344 0.92534 0.86064 -0.11572 -0.29741 0.20326 1.17443 0.81414 0.76876 0.30542 0.84177 0.93211 0.78602 -0.08414 -0.28175 0.18456 1.17447 0.81390 0.73967 0.72959 0.94775 0.72490 0.86374 0.11944 -0.07277 0.26657 1.17437 0.81407 0.75405 0.54175 0.95077 0.91085 0.75669 0.07595 0.08698 0.23304 1.17427 0.81415 0.74220 0.52976 0.90710 0.91023 0.83209 0.17502 0.12223 0.25611 1.17431 0.81415 0.74379 0.55207 0.90611 0.92051 0.80933 0.12547 0.12664 0.26868 1.17454 0.81431 0.79448 0.37144 0.90008 0.87380 0.73625 0.14865 0.08763 0.17649 0.50392 0.18822 0.51083 0.24005 0.51401 0.26148 0.48796 0.20494 0.49463 0.19308 0.49512 0.19481 0.51192 0.31824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C H H H H H H H -0.078734 -0.262244 -0.389571 -0.702110 0.580906 0.558668 -0.307267 -0.298537 -0.463167 -0.441061 -0.077670 0.307865 0.249122 0.224503 0.307100 0.312289 0.310072 0.169837 0.00000 1.65333576e+00 4.29847368e-01 1.66765743e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2024 1.0926 0.0424 4.3423 -57.0174 -69.9267 -75.5039 -14.9522 0.0538 -0.0286 10.4653 -2.4440 -8.0212 -14.9522 0.0538 -0.0286 82.5765 -71.8194 -0.0435 21.6283 9.6242 0.6101 -7.9848 -17.4044 0.0142 -0.0789 -1453.2147 -1062.3849 -79.1091 -156.9303 2.2465 -46.0746 -1.1213 1.2480 -1.2714 -450.6278 -332.4929 -205.3725 -0.8557 0.1591 14.7361 0 -915.0817594 8.243E-9 2.722E-4 7.7806628,-1.8170712,-5.9635916,-11.1166295,0.0399905,-0.0212487 C01 [X(C7H7Cl1N2O1)] 1.6533358 0.4298474 0.0166766 @ 0.000012475 -0.000121451 -0.000008896 0.000046325 -0.000600116 0.000031926 0.000301060 -0.000258129 -0.000058536 -0.000093923 0.000082606 0.000231743 0.000221495 -0.000622512 0.000043755 0.000061680 0.000315727 -0.000016385 -0.000039835 0.001004979 0.000041705 -0.000535757 0.000269283 -0.000021806 -0.000071530 -0.000846982 -0.000044397 0.000104329 -0.000018485 -0.000031972 0.000189870 0.000468512 -0.000059679 -0.000000702 0.000007648 0.000016701 0.000104098 0.000207906 0.000012399 0.000000645 -0.000095673 -0.000023201 -0.000248177 -0.000060098 -0.000007882 0.000023243 -0.000270520 -0.000062647 0.000198793 0.000224818 -0.000095108 -0.000274089 0.000312487 0.000052280 163.54069999999996 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000284020 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.54069999999996 0 1 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23237.inp" -scrdir="/scratch/" chk=000284020-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 000284020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001010 0.000282 0.011469 0.003737 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.447850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.7771821339 132 304 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 163.54069999999996 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.382920 0.000000 3.036670 2.366124 0.000000 5.230292 6.692693 5.695352 0.000000 2.813172 3.017340 1.421117 4.275119 0.000000 4.120012 5.398837 4.300579 1.394827 2.880301 0.000000 1.842583 4.419956 2.458007 3.716314 1.417759 2.436069 0.000000 4.122040 2.951076 2.506499 3.741871 1.424207 2.467114 2.417149 0.000000 2.783985 5.435531 3.764774 2.450068 2.484027 1.425107 1.400179 2.831945 0.000000 4.624282 4.298337 3.781657 2.455438 2.461733 1.425040 2.781812 1.403965 2.446435 0.000000 4.388781 1.262836 1.387009 6.671273 2.526119 5.296891 3.780967 3.066632 5.002092 4.467866 0.000000 4.976147 2.215138 2.730392 4.630240 2.163671 3.459784 3.404596 1.092065 3.923946 2.177656 2.755133 0.000000 2.885052 6.463811 4.623512 2.709644 3.463385 2.196950 2.165527 3.925634 1.093937 3.448961 5.932439 5.017532 0.000000 5.720326 4.713005 4.663487 2.696367 3.446291 2.184458 3.877823 2.160485 3.442294 1.096055 5.133918 2.498710 4.362876 0.000000 2.465087 3.238746 1.025813 6.172291 2.074355 4.800667 2.579541 3.384600 3.978514 4.536025 2.064012 3.736545 4.650657 5.500598 0.000000 6.151757 6.958559 6.279322 1.015176 4.868976 2.101908 4.534244 4.067006 3.371749 2.670203 7.112075 4.786717 3.721318 2.479193 6.866829 0.000000 5.307736 7.506474 6.275358 1.015093 4.880657 2.107653 4.059240 4.569484 2.670918 3.379158 7.364008 5.525810 2.500971 3.708559 6.619339 1.742055 0.000000 4.718107 2.084736 2.066984 7.671494 3.428327 6.282709 4.513035 4.150771 5.831494 5.543523 1.113299 3.864891 6.675881 6.241767 2.253140 8.164412 8.308961 0.000000 C7H7ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54069999999996 AuxInfo=1/0/N:10,8,9,11,6,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18ClO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s1s5;s5;s6s7;s6s8;s2s3;s8;s9;s10;s3;s4;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 1.1866822 0.7389663 0.4553894 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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -914.847189286143 -914.066860187522 0.780329098620 -914.694040663809 -0.627180476286 -915.050411701742 -0.356371037933 -915.066376655279 -0.015964953537 -915.079033621223 -0.012656965944 -915.081108908938 -0.002075287716 -915.081653453998 -0.000544545059 -915.081730487936 -0.000077033939 -915.081733885846 -0.000003397910 -915.081736746736 -0.000002860890 -915.081736769550 -0.000000022814 -915.081736743967 0.000000025583 -915.081736845148 -0.000000101181 -915.081736861318 -0.000000016170 -915.081736861860 -0.000000000542 -915.081736861870 -0.000000000010 -915.081736861887 -0.000000000017 -915.081736862 18 9.116076739098e+02 -3.444218744144e+03 9.727521512382e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 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= 6.79D-15 1.75D-09 XBig12= 4.64D+02 1.81D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 9.71D+01 2.45D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 6.75D-01 1.65D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 8.06D-04 4.29D-03. 44 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.92D-07 8.09D-05. 10 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 9.44D-12 4.04D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.63D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.128 -3.519 120.795 -0.036 -0.002 40.551 321.982 3.794 257.947 -0.172 0.043 57.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.200S 2018-03-26T17:40:08.000+02:00 -100.71740 -18.74288 -14.04872 -14.01942 -10.00113 -9.97404 -9.96516 -9.96088 -9.91968 -9.91151 -9.91047 -9.19636 -7.02176 -7.00868 -7.00817 -0.95137 -0.87292 -0.85253 -0.80229 -0.75730 -0.68530 -0.67405 -0.59926 -0.56975 -0.53809 -0.51454 -0.47922 -0.47640 -0.44952 -0.40665 -0.40091 -0.38857 -0.38718 -0.37167 -0.35268 -0.35003 -0.32271 -0.31715 -0.28734 -0.28713 -0.24225 -0.22883 -0.20793 -0.17424 -0.05095 -0.04707 -0.03228 0.00075 0.04695 0.06667 0.09717 0.10233 0.11148 0.11969 0.14932 0.15515 0.16757 0.19093 0.20385 0.21993 0.25292 0.25392 0.25880 0.27787 0.28208 0.28803 0.32140 0.32902 0.33343 0.34640 0.35361 0.35809 0.36608 0.38909 0.39452 0.41039 0.41773 0.42007 0.43134 0.45333 0.47114 0.49516 0.50243 0.50529 0.53784 0.54967 0.57243 0.61326 0.61495 0.65429 0.66222 0.67986 0.68779 0.70947 0.73520 0.74396 0.78191 0.81554 0.83851 0.85741 0.89395 0.90823 0.93194 0.94301 0.99516 1.01130 1.05611 1.07461 1.09025 1.16038 1.20417 1.25705 1.29103 1.37492 1.40169 1.47778 1.64246 5.86402 5.90055 5.91830 8.81962 22.24848 22.41152 22.52846 22.57589 22.63819 22.69264 22.76729 31.46563 31.49383 41.51227 217.72274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C H H H H H H H -0.078682 -0.262251 -0.389529 -0.702156 0.580847 0.558739 -0.307335 -0.298548 -0.463167 -0.441044 -0.077641 0.307872 0.249096 0.224502 0.307082 0.312301 0.310077 0.169836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N N C C C C C C C -0.078682 -0.262251 -0.082448 -0.079779 0.580847 0.558739 -0.307335 0.009324 -0.214071 -0.216542 0.092196 0.00000 1.61878067e+00 5.46014682e-01 1.74515925e-02 1.63128116e+02 -3.51876504e+00 1.20795403e+02 -3.57177077e-02 -2.38742928e-03 4.05513457e+01 -6.3013 -3.7501 -0.0027 -0.0026 -0.0025 7.9547 66.6274 115.4852 162.6277 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 66.6230 115.4836 162.6276 178.1905 211.3373 262.8344 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