Gaussian 09 GINC-KIMIK2125 CBGUSER 000036851 EM64L-G09RevD.01 4-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 242.59260319999987 0 1 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000036851.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036851 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 16 9 7 7 8 18 8 17 7 9 10 13 11 12 19 14 21 14 22 15 20 23 16 24 17 25 1.7148 1.3407 1.2415 1.4019 1.4166 1.0167 1.3441 1.3519 1.4544 1.395 1.3949 1.378 1.3949 1.3949 1.087 1.3948 1.086 1.3947 1.0861 1.3904 1.0763 1.086 1.3905 1.087 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 8 8 7 7 9 3 3 4 4 4 5 2 2 6 6 6 12 9 9 14 10 10 14 8 8 15 11 11 12 13 13 16 1 1 15 5 5 16 4 4 4 5 6 6 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 17 17 17 8 18 18 17 9 10 10 4 6 6 5 13 13 6 11 11 12 19 19 14 21 21 14 22 22 15 20 20 12 23 23 16 24 24 15 17 17 16 25 25 128.4896 118.504 112.9953 115.7492 120.1454 119.8642 119.9904 125.0553 119.0625 115.8713 117.8659 116.8639 125.2702 120.5541 119.4509 119.9949 120.002 121.19 118.8072 120.0121 119.9792 120.0087 120.0059 120.0069 119.9871 117.2965 127.3713 115.3322 119.9946 120.0042 120.0012 119.7416 119.4831 120.7752 121.0605 121.0389 117.9006 124.042 114.4997 121.4583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 18 18 7 7 18 18 17 17 8 8 9 9 10 10 7 7 10 10 7 7 9 9 4 4 5 5 2 2 6 6 6 6 19 19 9 9 21 21 10 10 22 22 8 8 20 20 13 13 24 24 1 1 15 15 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 8 8 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 6 3 6 5 13 5 13 4 13 16 25 3 4 3 4 2 11 2 11 12 19 12 19 15 20 15 20 14 21 14 21 14 22 14 22 12 23 12 23 11 23 11 23 16 24 16 24 1 17 1 17 5 25 5 25 0.0007 -178.7816 178.6968 -0.0855 -179.9954 0.0799 1.2494 -178.6753 -179.9179 -0.0002 -0.002 179.9982 151.1735 -29.9669 -28.8577 150.0019 -0.0201 179.9672 -179.9889 -0.0016 -179.9686 -0.3073 0.0003 179.6616 179.9272 -0.0597 0.0088 -179.9781 179.9975 -0.0031 0.01 -179.9905 -0.0075 179.9138 -179.6767 0.2445 -0.0172 -179.9778 179.9834 0.0227 0.0159 179.9765 -179.9054 0.0552 -0.0152 -179.999 179.9732 -0.0106 -179.9846 0.0134 -0.001 179.997 179.9933 -0.0068 -0.0047 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 38606 LenC2= 6447 LenP2D= 21443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.04D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.01476 0.01595 0.01738 0.01892 0.02069 0.02140 0.02156 0.02156 0.02157 0.02158 0.02158 0.02168 0.02215 0.02224 0.02241 0.02249 0.02291 0.02296 0.02305 0.02389 0.04606 0.14023 0.15948 0.15972 0.16000 0.16001 0.16002 0.16010 0.16117 0.19741 0.21992 0.22339 0.22707 0.22755 0.23827 0.24646 0.24771 0.24957 0.25000 0.26079 0.29018 0.32844 0.35130 0.35180 0.35264 0.35272 0.35279 0.35323 0.35982 0.36911 0.40980 0.42262 0.43556 0.43715 0.44883 0.45118 0.45503 0.46196 0.46466 0.46854 0.47398 0.47766 0.49534 0.51708 0.53771 0.55133 0.66891 0.86044 RFO step: Lambda=-9.66878382D-07. 1 2 3 0.00229699 0.00000290 0.00000000 0.00000269 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.43654 2.69388 2.40260 2.62923 2.66895 1.94185 2.58823 2.56675 2.85666 2.67329 2.68824 2.68672 2.64956 2.66003 2.06890 2.66855 2.06647 2.67565 2.06802 2.66479 2.06102 2.06869 2.66326 2.06664 2.66557 2.06815 2.22853 2.07504 1.97962 2.07114 2.22668 2.03185 2.02465 2.14579 2.09907 2.03832 1.96078 2.17555 2.14685 2.09361 2.02625 2.16332 2.12440 2.03386 2.12493 2.06690 2.08641 2.12987 2.09568 2.09157 2.09594 2.05667 2.09505 2.13147 2.09142 2.08779 2.10397 2.07468 2.10137 2.10713 2.10007 2.08858 2.09453 2.12250 2.04171 2.11898 -0.00069 3.14050 3.13999 -0.00201 3.14039 -0.00140 -0.00033 3.14106 -3.14131 0.00047 -0.00009 -3.14137 3.14138 0.00018 -0.00048 3.14151 0.00042 -3.14122 -3.14091 0.00063 3.14096 -0.00025 -0.00086 3.14111 3.14143 -0.00046 -0.00038 3.14091 3.14150 0.00000 -0.00004 -3.14155 0.00052 -3.14094 -3.14147 0.00026 -0.00034 3.14151 3.14116 -0.00018 0.00011 3.14144 3.14157 -0.00029 -0.00009 3.14150 -3.14138 0.00021 -3.14076 0.00046 0.00083 -3.14114 3.14084 -0.00107 -0.00038 3.14090 -0.00009 -0.00044 -0.00009 -0.00004 -0.00006 -0.00005 0.00008 -0.00025 0.00001 -0.00013 -0.00008 0.00008 -0.00009 -0.00005 0.00001 -0.00006 -0.00001 -0.00006 -0.00003 -0.00024 0.00000 -0.00002 -0.00010 -0.00001 0.00003 -0.00003 -0.00004 0.00009 -0.00004 0.00003 -0.00019 0.00007 0.00012 0.00008 -0.00001 -0.00007 0.00002 0.00005 -0.00006 -0.00013 0.00020 -0.00007 -0.00007 0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00011 0.00012 0.00004 -0.00004 0.00000 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00013 -0.00002 0.00003 0.00000 -0.00002 0.00008 -0.00013 0.00007 -0.00008 -0.00007 0.00011 -0.00009 -0.00003 0.00001 -0.00007 -0.00001 -0.00004 -0.00003 -0.00016 -0.00001 -0.00001 -0.00010 -0.00001 0.00001 -0.00004 -0.00004 0.00019 -0.00018 0.00008 0.00001 -0.00008 0.00007 0.00009 -0.00022 0.00010 -0.00001 0.00014 -0.00013 -0.00016 0.00018 -0.00002 -0.00005 -0.00004 0.00008 -0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00003 0.00003 -0.00027 0.00024 0.00004 -0.00007 0.00004 0.00004 0.00002 -0.00006 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00029 0.00055 0.00100 0.00184 0.00005 0.00013 -0.00118 -0.00110 0.00001 -0.00007 -0.00004 -0.00005 -0.00038 -0.00119 -0.00012 -0.00092 0.00052 0.00058 0.00026 0.00032 -0.00033 0.00005 -0.00009 0.00028 -0.00001 -0.00005 0.00008 0.00004 -0.00021 -0.00011 -0.00026 -0.00017 -0.00018 0.00001 -0.00057 -0.00039 -0.00003 0.00018 -0.00012 0.00009 0.00024 0.00003 0.00005 -0.00016 0.00002 -0.00008 0.00006 -0.00004 -0.00015 -0.00012 -0.00006 -0.00002 0.00017 0.00019 0.00013 0.00015 -0.00058 -0.00109 -0.00011 -0.00011 -0.00017 -0.00012 0.00005 -0.00034 0.00019 -0.00002 -0.00015 0.00014 -0.00006 -0.00001 0.00000 -0.00009 0.00001 -0.00010 -0.00005 -0.00038 0.00003 -0.00003 -0.00004 0.00001 0.00011 -0.00002 -0.00043 0.00056 -0.00013 0.00011 -0.00068 0.00019 0.00049 -0.00010 0.00022 -0.00012 0.00017 -0.00004 -0.00013 -0.00028 0.00073 -0.00045 -0.00022 0.00018 0.00003 0.00011 -0.00012 0.00001 -0.00010 0.00001 0.00009 -0.00007 -0.00045 0.00051 0.00017 -0.00020 0.00003 0.00024 -0.00005 -0.00019 0.00000 0.00020 -0.00019 0.00003 0.00009 -0.00012 -0.00002 -0.00086 0.00047 -0.00037 -0.00005 -0.00019 -0.00051 -0.00065 -0.00030 -0.00017 0.00020 -0.00029 -0.00375 -0.00293 -0.00245 -0.00163 -0.00011 0.00049 -0.00141 -0.00081 -0.00008 -0.00069 0.00107 0.00046 0.00018 0.00041 0.00003 0.00026 0.00061 0.00043 0.00004 -0.00015 -0.00057 -0.00073 0.00007 -0.00009 0.00051 -0.00006 0.00070 0.00013 -0.00025 0.00032 -0.00009 0.00048 0.00007 0.00014 -0.00016 -0.00009 -0.00024 -0.00005 -0.00031 -0.00011 0.00010 0.00061 -0.00009 0.00042 -0.00054 -0.00122 -0.00013 -0.00008 -0.00017 -0.00013 0.00013 -0.00047 0.00027 -0.00011 -0.00022 0.00024 -0.00014 -0.00004 0.00001 -0.00016 0.00000 -0.00013 -0.00008 -0.00054 0.00002 -0.00004 -0.00015 0.00000 0.00012 -0.00005 -0.00046 0.00076 -0.00029 0.00019 -0.00067 0.00011 0.00055 0.00000 0.00000 -0.00001 0.00016 0.00010 -0.00026 -0.00044 0.00091 -0.00047 -0.00026 0.00015 0.00011 0.00010 -0.00017 0.00007 -0.00013 0.00001 0.00012 -0.00003 -0.00072 0.00075 0.00021 -0.00027 0.00006 0.00028 -0.00003 -0.00025 -0.00005 0.00024 -0.00019 0.00000 0.00014 -0.00014 -0.00031 -0.00032 0.00147 0.00146 0.00000 -0.00006 -0.00170 -0.00176 -0.00030 -0.00024 0.00016 -0.00035 -0.00413 -0.00412 -0.00256 -0.00255 0.00042 0.00107 -0.00115 -0.00049 -0.00041 -0.00064 0.00098 0.00075 0.00018 0.00036 0.00011 0.00030 0.00040 0.00032 -0.00023 -0.00032 -0.00075 -0.00073 -0.00051 -0.00048 0.00049 0.00013 0.00058 0.00022 -0.00001 0.00035 -0.00004 0.00032 0.00009 0.00006 -0.00010 -0.00013 -0.00039 -0.00016 -0.00037 -0.00014 0.00027 0.00079 0.00004 0.00057 3.43600 2.69267 2.40247 2.62915 2.66878 1.94171 2.58836 2.56628 2.85693 2.67318 2.68802 2.68696 2.64941 2.65999 2.06892 2.66839 2.06647 2.67552 2.06794 2.66425 2.06104 2.06866 2.66312 2.06664 2.66570 2.06810 2.22806 2.07579 1.97933 2.07133 2.22602 2.03196 2.02521 2.14579 2.09908 2.03831 1.96094 2.17566 2.14659 2.09317 2.02717 2.16285 2.12413 2.03401 2.12505 2.06700 2.08624 2.12994 2.09555 2.09157 2.09606 2.05663 2.09433 2.13222 2.09163 2.08752 2.10403 2.07497 2.10134 2.10688 2.10002 2.08882 2.09434 2.12250 2.04185 2.11883 -0.00100 3.14018 3.14146 -0.00055 3.14039 -0.00146 -0.00203 3.13931 3.14158 0.00024 0.00007 3.14146 3.13724 -0.00395 -0.00304 3.13895 0.00084 -3.14015 3.14113 0.00014 3.14055 -0.00089 0.00012 -3.14133 -3.14158 -0.00010 -0.00027 3.14121 -3.14128 0.00031 -0.00027 3.14132 -0.00023 3.14152 3.14121 -0.00022 0.00015 -3.14155 -3.14145 0.00004 0.00010 -3.14139 3.14153 0.00004 0.00000 3.14156 -3.14148 0.00009 -3.14115 0.00029 0.00047 -3.14127 3.14111 -0.00028 -0.00034 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000070 0.009342 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.651970e-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 R23 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 16 9 7 7 8 18 8 17 7 9 10 13 11 12 19 14 21 14 22 15 20 23 16 24 17 25 1.8185 1.4255 1.2714 1.3913 1.4123 1.0276 1.3696 1.3583 1.5117 1.4146 1.4226 1.4217 1.4021 1.4076 1.0948 1.4121 1.0935 1.4159 1.0943 1.4101 1.0906 1.0947 1.4093 1.0936 1.4106 1.0944 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 8 8 7 7 9 3 3 4 4 4 5 2 2 6 6 6 12 9 9 14 10 10 14 8 8 15 11 11 12 13 13 16 1 1 15 5 5 16 4 4 4 5 6 6 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 17 17 17 8 18 18 17 9 10 10 4 6 6 5 13 13 6 11 11 12 19 19 14 21 21 14 22 22 15 20 20 12 23 23 16 24 24 15 17 17 16 25 25 127.6852 118.8908 113.424 118.6674 127.5795 116.4163 116.0042 122.9447 120.2681 116.7872 112.3444 124.65 123.0056 119.9552 116.0958 123.9491 121.7189 116.5315 121.7496 118.4246 119.5426 122.0328 120.0735 119.8379 120.0885 117.8382 120.0377 122.1241 119.8297 119.6216 120.5487 118.8707 120.3996 120.7298 120.3253 119.667 120.0077 121.6104 116.9812 121.4084 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 18 18 7 7 18 18 17 17 8 8 9 9 10 10 7 7 10 10 7 7 9 9 4 4 5 5 2 2 6 6 6 6 19 19 9 9 21 21 10 10 22 22 8 8 20 20 13 13 24 24 1 1 15 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 6 3 6 5 13 5 13 4 13 16 25 3 4 3 4 2 11 2 11 12 19 12 19 15 20 15 20 14 21 14 21 14 22 14 22 12 23 12 23 11 23 11 23 16 24 16 24 1 17 1 17 5 25 5 -0.0395 179.9373 179.9082 -0.115 179.9309 -0.0803 -0.0191 179.9696 180.0161 0.0271 -0.005 180.0125 179.9875 0.0101 -0.0276 179.995 0.0242 -179.9787 180.0392 0.0364 179.9638 -0.0145 -0.0496 -180.0278 -180.0094 -0.0266 -0.0218 179.961 -180.0053 -0.0002 -0.0026 180.0026 0.0299 180.0376 180.0069 0.0147 -0.0196 -180.0048 -180.0249 -0.0101 0.0064 -180.0086 179.9986 -0.0163 -0.0054 179.9947 -179.9878 0.0123 -179.9522 0.0262 0.0478 -179.9738 179.9569 -0.0613 -0.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.59260319999987 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.933650 0.000000 6.758941 3.969299 0.000000 5.843157 2.549024 2.346416 0.000000 3.983216 4.111160 4.320389 2.364977 0.000000 8.170919 2.375981 2.326107 2.420705 4.762073 0.000000 6.802874 2.808885 1.241476 1.401851 3.705938 1.454409 0.000000 4.426585 3.728430 2.997980 1.416577 1.344083 3.789292 2.538450 0.000000 8.627741 1.340738 3.540261 2.839790 4.896771 1.395026 2.469667 4.228626 0.000000 9.201821 3.643699 2.813417 3.649455 5.990889 1.394891 2.466057 4.935337 2.416023 0.000000 10.000896 2.362687 4.707260 4.210310 6.204170 2.416064 3.748059 5.603661 1.394875 2.789601 0.000000 10.500183 4.130411 4.188258 4.793847 7.099555 2.416091 3.745775 6.154468 2.789716 1.394942 2.415715 0.000000 3.994161 4.798199 2.770303 2.381126 2.417533 4.354135 2.914728 1.378009 5.095609 5.283147 6.474748 6.623416 0.000000 10.859396 3.635076 4.966175 5.018524 7.190618 2.789922 4.244328 6.434261 2.416051 2.416002 1.394770 1.394733 7.132682 0.000000 2.708209 5.998311 4.087137 3.646866 2.795193 5.739700 4.304491 2.364229 6.424258 6.661088 7.811569 8.007529 1.390435 8.511516 0.000000 1.714798 6.274993 5.165252 4.128726 2.417635 6.462857 5.112035 2.712240 6.921507 7.520627 8.296654 8.802688 2.405202 9.144675 1.390481 0.000000 2.703829 5.423310 5.203727 3.581531 1.351945 6.002118 4.818309 2.283234 6.221201 7.181331 7.544909 8.354249 2.728693 8.513009 2.378329 1.385604 0.000000 6.311748 1.928298 3.225974 1.016661 2.455082 2.555612 2.087837 2.040959 2.486027 3.859676 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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|V|V -100.71729 -24.31459 -18.75095 -14.04476 -14.01672 -10.02062 -10.01194 -9.98905 -9.96717 -9.95029 -9.93938 -9.93270 -9.93138 -9.93054 -9.93001 -9.92451 -9.91322 -9.19842 -7.02383 -7.01019 -7.00967 -1.17160 -0.98164 -0.91555 -0.86003 -0.82693 -0.81773 -0.74593 -0.73150 -0.70797 -0.69277 -0.62254 -0.60628 -0.58450 -0.57970 -0.55043 -0.52359 -0.51049 -0.48414 -0.46721 -0.46515 -0.44786 -0.43696 -0.43356 -0.41304 -0.41011 -0.40594 -0.38424 -0.37871 -0.37663 -0.36773 -0.35735 -0.34882 -0.34469 -0.32968 -0.32368 -0.28617 -0.27532 -0.26783 -0.25742 -0.24658 -0.23216 -0.22040 -0.21227 -0.09225 -0.06929 -0.05735 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.19982 0.48901 0.16038 0.51290 0.20679 0.50695 0.16683 0.51381 0.22600 0.51858 0.23756 0.51819 0.23694 0.51571 0.22157 0.51765 0.21481 -3.3728 -0.2534 0.9630 3.5167 -87.6301 -103.1202 -106.4939 4.0100 -3.4528 1.5227 11.4513 -4.0388 -7.4125 4.0100 -3.4528 1.5227 -259.9747 -4.0578 -6.0337 -44.2471 -1.0846 7.9917 -36.3379 -1.6238 4.0316 -11.6484 -7313.9492 -790.9049 -169.8104 15.8341 -60.3915 17.6185 12.3285 11.8768 4.1720 -1268.1869 -1361.6015 -166.6982 10.3923 -15.4987 -3.0672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.59260319999987 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.206629 0.000000 6.992892 4.314017 0.000000 5.976620 2.732581 2.340142 0.000000 4.077576 4.136074 4.278347 2.311152 0.000000 8.399033 2.459124 2.416432 2.473203 4.748780 0.000000 7.001565 3.048590 1.271403 1.391329 3.654475 1.511678 0.000000 4.572556 3.954379 2.946593 1.412348 1.369631 3.834974 2.516559 0.000000 8.920773 1.425541 3.743881 3.003892 4.971005 1.414645 2.625786 4.405447 0.000000 9.485769 3.725822 2.790955 3.743288 6.053652 1.422553 2.494443 5.003831 2.406138 0.000000 10.311012 2.399247 4.901712 4.405721 6.326577 2.486443 3.912343 5.807204 1.402085 2.823707 0.000000 10.812051 4.208529 4.198173 4.941414 7.219448 2.471967 3.814020 6.277011 2.783833 1.407625 2.447041 0.000000 4.112932 5.225995 2.880832 2.509871 2.453304 4.569424 3.072016 1.421750 5.437302 5.473441 6.822268 6.848868 0.000000 11.187556 3.695701 5.078107 5.210977 7.338964 2.865097 4.373010 6.617759 2.417617 2.446148 1.412135 1.415894 7.433953 0.000000 2.807383 6.379732 4.252742 3.757066 2.828033 5.958796 4.472535 2.425355 6.748919 6.883276 8.146318 8.258640 1.410147 8.818937 0.000000 1.818537 6.475611 5.267856 4.161291 2.417227 6.581001 5.194335 2.754644 7.121843 7.684415 8.517288 9.000018 2.427733 9.371422 1.409338 0.000000 2.799294 5.473808 5.252960 3.575549 1.358266 6.045029 4.839858 2.346415 6.327661 7.301025 7.684799 8.515874 2.795682 8.686689 2.442199 1.410561 0.000000 6.369526 1.909275 3.243468 1.027581 2.363838 2.608149 2.091224 2.050495 2.608917 4.015838 3.965186 5.012880 3.372725 4.995626 4.474361 4.603256 3.721787 0.000000 9.342754 4.599193 2.370779 3.993864 6.261752 2.147942 2.611095 5.061020 3.387760 1.094816 3.918126 2.191323 5.239772 3.450085 6.622195 7.588184 7.406675 4.507012 0.000000 5.000450 5.470776 2.188073 2.779238 3.426972 4.303384 2.810268 2.182489 5.394791 4.956096 6.718295 6.362030 1.090643 7.129232 2.194005 3.433401 3.885264 3.778661 4.535618 0.000000 10.778850 2.589296 5.865608 5.048626 6.718820 3.460480 4.786226 6.400993 2.161853 3.916722 1.093526 3.451994 7.538543 2.197279 8.801765 9.024859 8.061608 4.421993 5.010792 7.551859 0.000000 11.649783 5.302849 4.820477 5.888691 8.190940 3.457306 4.665083 7.173012 3.878167 2.170689 3.439468 1.094349 7.609086 2.180821 9.015060 9.852283 9.458910 6.045761 2.528283 7.008330 4.363120 0.000000 12.261734 4.570006 6.144276 6.286516 8.375058 3.959800 5.467393 7.696467 3.411815 3.440845 2.172709 2.186038 8.528495 1.094706 9.912360 10.447713 9.728529 6.017858 4.363145 8.216482 2.533347 2.520942 0.000000 2.954241 7.360704 4.730464 4.674086 3.921613 6.701283 5.190584 3.427201 7.615110 7.479925 8.997397 8.880712 2.178364 9.563278 1.093619 2.181144 3.438093 5.471220 7.076234 2.543578 9.714561 9.550875 10.657349 0.000000 2.952560 5.909912 6.266598 4.406629 2.095590 6.830010 5.741947 3.323984 6.931642 8.148295 8.232572 9.295729 3.889764 9.336103 3.443105 2.190076 1.094419 4.343942 8.341980 4.978863 8.482700 10.279961 10.341761 4.357090 0.000000 1.5140874 0.1572046 0.1424177 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 38606 LenC2= 6394 LenP2D= 21120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1205.41501793415 -1205.29440463523 0.120613298923 -1205.56932113542 -0.274916500188 -1205.63100242353 -0.061681288119 -1205.68339126162 -0.052388838081 -1205.68809292326 -0.004701661640 -1205.68870251606 -0.000609592803 -1205.68876679581 -0.000064279752 -1205.68878600774 -0.000019211933 -1205.68876700756 0.000019000189 -1205.68876667140 0.000000336154 -1205.68876715765 -0.000000486245 -1205.68876731606 -0.000000158414 -1205.68876737490 -0.000000058837 -1205.68876737693 -0.000000002033 -1205.68876737709 -0.000000000161 -1205.68876737710 -0.000000000009 -1205.68876737709 0.000000000014 -1205.68876738 18 1.202143383623e+03 -5.214118464744e+03 1.617146255910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32694324e+00 -9.96946493e-02 3.78858509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046873942 0.000476923 -0.000065271 0.026765117 -0.042208552 -0.016482982 0.014668219 0.038326842 -0.008579443 0.007490080 -0.006211592 0.007761296 -0.003450318 -0.005735219 0.001899174 0.005251037 -0.013346235 0.002498664 0.015953064 -0.017780006 0.005176828 -0.045247179 0.006885564 -0.002371583 -0.048806468 0.027653690 0.014300805 -0.009339921 0.010143509 0.003127727 -0.001562017 -0.016336744 -0.004406581 -0.005625324 0.010172588 0.002898904 0.033447595 0.029130680 -0.007920835 -0.008133534 -0.003339175 0.000585495 0.006591703 0.013261749 -0.003518753 -0.025443269 0.002232209 -0.000732290 -0.000343658 -0.026381617 0.007039620 -0.001396048 -0.004696208 0.000097742 0.007116956 0.002784918 -0.001421365 -0.015020985 0.000133763 -0.000099400 -0.000291924 -0.006247834 -0.001894309 -0.003596392 0.004136085 0.001748282 -0.005355841 -0.002695893 0.000228836 0.003417323 0.004068328 -0.001054370 0.006037843 -0.004427774 0.001183809 0.048806468 0.015521147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.71873391739 -1205.71885682805 -0.000122910659 -1205.71885269122 0.000004136825 -1205.71885817909 -0.000005487869 -1205.71876110375 0.000097075348 -1205.71876058849 0.000000515259 -1205.71876129078 -0.000000702293 -1205.71876145347 -0.000000162686 -1205.71876148790 -0.000000034433 -1205.71876148864 -0.000000000739 -1205.71876148876 -0.000000000125 -1205.71876148879 -0.000000000032 -1205.71876149 12 1.200905654756e+03 -5.157698489544e+03 1.589722156232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 V V -100.713558 -24.305607 -18.755875 -14.053684 -14.020254 -10.030495 -10.019005 -9.998547 -9.978332 -9.959102 -9.953678 -9.942815 -9.942226 -9.940920 -9.934778 -9.932942 -9.929133 -9.192467 -7.018342 -7.004425 -7.004109 -1.131299 -0.971371 -0.909936 -0.855611 -0.813860 -0.800137 -0.740331 -0.726954 -0.706244 -0.693673 -0.620662 -0.604155 -0.580629 -0.577658 -0.547617 -0.518255 -0.508351 -0.477593 -0.457022 -0.455898 -0.438525 -0.432280 -0.425052 -0.414248 -0.407660 -0.405546 -0.382993 -0.376090 -0.374366 -0.367709 -0.360422 -0.349040 -0.341697 -0.327451 -0.321066 -0.282036 -0.276053 -0.269648 -0.255733 -0.249863 -0.231810 -0.228190 -0.216141 -0.103170 -0.075977 -0.063320 -0.053870 -0.023160 -0.003669 0.010856 0.073309 0.091701 0.094280 0.107587 0.112629 0.115300 0.121669 0.128805 0.138287 0.147846 0.157454 0.165813 0.181311 0.188032 0.196556 0.221196 0.224128 0.232758 0.236079 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22.045848 15.957197 15.956475 15.956805 15.955829 15.954886 15.953170 15.954849 15.956046 15.954365 15.954359 15.955617 15.954232 21.398256 20.479092 20.497780 20.497805 3.673840 2.416794 1.977893 2.057839 1.591249 2.473282 1.860184 1.762166 1.787599 2.042125 1.858341 1.538581 1.803809 1.666323 1.687526 1.579842 1.636179 1.794185 1.591562 1.611641 1.733638 1.581702 1.776908 1.333485 1.347829 1.626426 1.915831 2.128086 1.447863 1.992805 1.851595 1.607805 1.453413 2.099616 1.646728 2.388218 1.634119 1.630536 1.418812 1.554275 1.924755 2.397635 1.821900 1.757068 1.586691 1.566089 1.672266 2.744884 1.961218 2.634823 1.958245 2.028866 1.545401 1.499079 1.446609 1.488244 1.463523 1.890711 1.495653 1.536778 1.486819 2.025116 1.367736 1.108900 1.304024 1.309027 1.541163 1.214327 1.515058 1.644425 1.273503 1.523952 1.582156 1.304133 1.666731 1.695587 1.347057 1.310811 1.786369 2.064111 1.365611 1.517640 1.824744 2.166340 2.105881 1.997647 1.537975 1.472300 1.932208 1.956357 2.108150 1.450749 2.307914 1.556171 2.176243 2.249050 2.506957 1.474354 2.526472 2.020197 1.556278 2.581848 2.552389 2.480319 2.639954 2.667226 2.100058 2.600127 2.907513 2.258609 2.642818 2.439604 2.116226 2.136396 2.632078 3.200306 2.763975 2.785675 2.730840 2.274193 2.656392 2.748238 2.933803 2.608428 2.905099 3.330495 2.832674 2.863777 2.967781 2.692497 2.883357 3.026480 2.848624 2.736405 2.909978 3.129084 2.965077 3.388242 2.836337 2.814437 3.221072 2.667505 2.698218 3.018516 3.153804 2.889135 3.354032 3.135491 2.953262 4.143835 5.090664 6.410950 16.518366 16.516412 16.579188 34.867553 57.409872 57.405528 57.407206 57.408893 57.405170 57.399990 57.400781 57.393836 57.396886 57.391796 57.386744 57.382413 80.070273 80.072034 105.844423 135.434800 561.933623 1.200905654756D+03 PT1500.300S Thu May 4 19:59:20 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 22 23 24 25 Cl F O N N C C C C C C C C C C C C H H H H H H H H 0.003307 -0.171697 -0.248317 -0.431753 -0.030743 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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 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|V|V -100.71356 -24.30561 -18.75588 -14.05368 -14.02025 -10.03050 -10.01900 -9.99855 -9.97833 -9.95910 -9.95368 -9.94281 -9.94223 -9.94092 -9.93478 -9.93294 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-0.31647 -0.18844 0.39686 0.10838 0.00208 0.02615 0.51050 0.79724 -0.40162 -1.60119 0.73738 1.59585 -0.38736 0.80059 0.16788 0.31938 0.85893 0.65054 0.72631 1.11942 0.02292 2.89630 -0.61007 -0.99100 -1.36500 -1.61729 1.70026 -0.28535 0.96479 0.18439 0.04065 0.00039 -0.15033 0.03164 -0.27449 -0.11497 -0.06256 0.03165 0.07112 0.00233 0.11408 0.06260 0.01215 -0.00210 0.00132 0.05352 -0.00630 -0.07819 -0.04269 0.00159 0.00142 -0.05698 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97471 1.01017 1.08976 0.93024 1.78149 1.80336 1.80256 0.22892 0.22714 0.22783 0.65326 0.93230 0.91541 0.56124 0.96561 0.97722 1.13098 0.86134 1.02382 0.92430 1.28713 1.23054 1.39860 0.43726 0.41409 0.51107 1.13251 0.85919 0.97119 0.86743 1.30859 1.04050 1.03014 0.44676 0.23039 0.39008 1.15915 0.83104 0.82706 0.74810 0.96655 1.01871 1.14029 0.11564 0.15914 0.45983 1.15973 0.83036 0.88551 0.74442 0.98571 1.09011 0.85669 0.02168 0.20408 0.29771 1.17431 0.81389 0.74910 0.49152 0.90701 0.90284 0.81300 -0.02239 -0.14621 0.25351 1.17450 0.81400 0.78777 0.23612 0.89379 0.84975 0.75095 0.08271 0.06901 0.16705 1.17438 0.81418 0.77381 0.27448 0.83147 0.91624 0.80839 -0.07622 0.09577 0.20024 1.17454 0.81378 0.77943 0.36118 0.84563 0.78924 0.84358 -0.02216 -0.01476 0.19376 1.17441 0.81400 0.75731 0.56477 0.91832 0.95527 0.72758 -0.00803 0.17576 0.21349 1.17434 0.81412 0.75235 0.53758 0.89645 0.95479 0.78214 0.02919 0.15807 0.24658 1.17439 0.81416 0.75419 0.53375 0.92858 0.92604 0.75803 0.06139 0.04514 0.24015 1.17436 0.81411 0.75655 0.52375 0.92056 0.94208 0.76206 -0.01910 0.15964 0.22788 1.17444 0.81415 0.76047 0.52079 0.94421 0.91155 0.73820 0.13555 -0.04269 0.23418 1.17441 0.81407 0.75810 0.51712 0.92746 0.93492 0.74379 -0.01542 0.05136 0.22115 1.17447 0.81400 0.75026 0.63068 0.75685 0.95259 0.83753 -0.06488 -0.06372 0.25881 1.17440 0.81411 0.76629 0.50248 0.86726 0.95796 0.76477 0.16623 0.14377 0.20501 0.47634 0.15152 0.50664 0.20740 0.50180 0.18418 0.50811 0.22919 0.51410 0.24533 0.51393 0.24331 0.51008 0.22582 0.51222 0.22146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F O N N C C C C C C C C C C C C H H H H H H H H -0.049075 -0.219136 -0.276773 -0.425519 -0.075994 0.063438 0.174350 0.187259 0.235781 -0.292887 -0.345628 -0.235826 -0.261900 -0.190834 -0.126959 -0.046586 -0.362288 0.372138 0.285965 0.314027 0.262701 0.240575 0.242755 0.264099 0.266317 0.00000 -1.51201011e+00 -4.17266336e-02 2.82107623e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8431 -0.1061 0.0717 3.8453 -87.8011 -103.3033 -107.5685 3.8598 -0.6052 -0.1223 11.7565 -3.7457 -8.0109 3.8598 -0.6052 -0.1223 -304.6709 -0.0352 -13.2884 -42.1418 3.6737 0.2132 -37.5443 -1.5950 -4.2039 0.0577 -7809.8467 -869.1219 -116.0486 26.4450 53.0872 7.0572 2.1151 79.1498 2.7655 -1324.4483 -1462.4312 -175.2810 -1.4678 20.5360 -3.6336 0 -1205.7187615 7.683E-9 1.293E-4 8.7406764,-2.7848011,-5.9558753,2.8696577,-0.449923,-0.0909012 C01 [X(C12H8Cl1F1N2O1)] -1.5120101 -0.0417266 0.0282108 @ -0.000091117 0.000028991 -0.000009072 -0.000184941 0.000412253 -0.000006203 -0.000061196 -0.000080921 -0.000009737 -0.000115571 -0.000077679 0.000051518 0.000322187 -0.000023100 0.000010793 -0.000252766 -0.000003695 0.000087566 0.000188011 0.000064184 -0.000024766 -0.000247241 0.000020541 0.000005547 0.000261173 -0.000456620 -0.000010849 0.000028135 -0.000012120 -0.000039712 -0.000031814 0.000139423 -0.000002708 -0.000021275 -0.000053848 -0.000004864 0.000436696 0.000169743 -0.000035220 0.000097770 0.000037524 0.000005085 -0.000218318 -0.000149067 0.000006413 0.000089375 0.000097829 0.000011731 -0.000276710 -0.000063332 -0.000021757 0.000079836 0.000025101 -0.000044011 0.000008590 0.000000205 -0.000006810 -0.000094549 -0.000058213 0.000012964 0.000025574 -0.000001438 -0.000006881 0.000022050 -0.000022793 0.000013556 0.000021128 -0.000023295 -0.000004621 0.000006299 -0.000008092 0.000004710 0.000008672 0.000038420 0.000017329 242.59260319999987 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036851 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8ClFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.59260319999987 0 1 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14849.inp" -scrdir="/scratch/" chk=000036851-Freq.chk nprocshared=8 mem=31GB #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 000036851 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000444 0.000129 0.006603 0.001864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.3519335807 194 452 194 64 64 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.59260319999987 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.206629 0.000000 6.992892 4.314017 0.000000 5.976620 2.732581 2.340142 0.000000 4.077576 4.136074 4.278347 2.311152 0.000000 8.399033 2.459123 2.416432 2.473204 4.748780 0.000000 7.001564 3.048590 1.271403 1.391329 3.654474 1.511678 0.000000 4.572556 3.954380 2.946593 1.412348 1.369630 3.834975 2.516559 0.000000 8.920773 1.425541 3.743880 3.003891 4.971005 1.414644 2.625786 4.405447 0.000000 9.485769 3.725822 2.790955 3.743289 6.053652 1.422553 2.494444 5.003832 2.406138 0.000000 10.311012 2.399246 4.901711 4.405721 6.326577 2.486443 3.912343 5.807204 1.402085 2.823708 0.000000 10.812051 4.208528 4.198173 4.941415 7.219448 2.471967 3.814021 6.277011 2.783832 1.407625 2.447041 0.000000 4.112932 5.225995 2.880832 2.509871 2.453304 4.569424 3.072016 1.421750 5.437302 5.473442 6.822269 6.848869 0.000000 11.187556 3.695700 5.078106 5.210976 7.338964 2.865096 4.373010 6.617759 2.417617 2.446148 1.412135 1.415893 7.433953 0.000000 2.807383 6.379733 4.252743 3.757066 2.828033 5.958796 4.472535 2.425355 6.748919 6.883277 8.146319 8.258640 1.410147 8.818937 0.000000 1.818536 6.475612 5.267856 4.161291 2.417228 6.581001 5.194335 2.754644 7.121843 7.684415 8.517289 9.000019 2.427733 9.371422 1.409337 0.000000 2.799294 5.473808 5.252960 3.575549 1.358267 6.045030 4.839858 2.346415 6.327661 7.301025 7.684799 8.515875 2.795682 8.686689 2.442199 1.410562 0.000000 6.369525 1.909276 3.243468 1.027581 2.363837 2.608150 2.091223 2.050495 2.608918 4.015838 3.965186 5.012881 3.372725 4.995626 4.474361 4.603256 3.721787 0.000000 9.342754 4.599193 2.370779 3.993864 6.261752 2.147943 2.611096 5.061021 3.387760 1.094815 3.918127 2.191323 5.239773 3.450084 6.622196 7.588185 7.406675 4.507013 0.000000 5.000450 5.470777 2.188074 2.779238 3.426971 4.303385 2.810268 2.182489 5.394791 4.956096 6.718296 6.362031 1.090642 7.129232 2.194005 3.433401 3.885264 3.778660 4.535618 0.000000 10.778850 2.589296 5.865608 5.048626 6.718820 3.460480 4.786226 6.400994 2.161853 3.916723 1.093526 3.451994 7.538544 2.197279 8.801765 9.024859 8.061608 4.421994 5.010793 7.551859 0.000000 11.649783 5.302849 4.820477 5.888691 8.190940 3.457306 4.665084 7.173013 3.878167 2.170689 3.439468 1.094350 7.609087 2.180821 9.015061 9.852283 9.458911 6.045761 2.528283 7.008331 4.363121 0.000000 12.261734 4.570006 6.144275 6.286516 8.375058 3.959799 5.467394 7.696467 3.411816 3.440845 2.172709 2.186038 8.528495 1.094707 9.912361 10.447714 9.728529 6.017859 4.363146 8.216482 2.533347 2.520942 0.000000 2.954241 7.360705 4.730465 4.674086 3.921614 6.701284 5.190584 3.427201 7.615111 7.479926 8.997398 8.880713 2.178364 9.563278 1.093620 2.181144 3.438093 5.471220 7.076235 2.543578 9.714562 9.550876 10.657349 0.000000 2.952560 5.909912 6.266598 4.406629 2.095590 6.830010 5.741946 3.323984 6.931642 8.148295 8.232572 9.295729 3.889764 9.336102 3.443105 2.190077 1.094418 4.343941 8.341980 4.978862 8.482700 10.279961 10.341761 4.357091 0.000000 C12H8ClFN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.59260319999987 AuxInfo=1/0/N:12,14,10,11,15,13,17,16,6,9,8,7,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClFO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4s6;s4s5;s2s6;s6;s9;s10;s8;s11s12;s13;s1s15;s5s16;s4;s10;s13;s11;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5140876 0.1572046 0.1424177 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= 38606 LenC2= 6394 LenP2D= 21120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1205.46285990370 -1205.26349388704 0.199366016659 -1205.61337573581 -0.349881848767 -1205.63479151748 -0.021415781674 -1205.71199167528 -0.077200157801 -1205.71775641503 -0.005764739747 -1205.71871206594 -0.000955650905 -1205.71882059090 -0.000108524969 -1205.71885318105 -0.000032590147 -1205.71875422492 0.000098956131 -1205.71875423822 -0.000000013297 -1205.71875442742 -0.000000189205 -1205.71875456373 -0.000000136303 -1205.71875460297 -0.000000039242 -1205.71875460496 -0.000000001991 -1205.71875460517 -0.000000000216 -1205.71875460519 -0.000000000020 -1205.71875460520 -0.000000000003 -1205.71875461 18 1.200905664321e+03 -5.157698522291e+03 1.589722169784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739950. IVT= 134540 IEndB= 134540 NGot= 4160749568 MDV= 3981716959 LenX= 3981716959 LenY= 3981678882 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613096. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 6.73D+02 1.64D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 1.49D+02 2.07D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 1.03D+00 1.64D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 1.10D-03 4.83D-03. 70 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 3.98D-07 6.61D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 5.31D-11 7.60D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 3.59D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.916 7.289 149.816 0.018 0.012 58.647 501.178 20.912 360.823 0.037 0.025 85.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT928.600S Thu May 4 20:01:38 2017 -100.71356 -24.30561 -18.75587 -14.05368 -14.02025 -10.03049 -10.01900 -9.99855 -9.97833 -9.95910 -9.95368 -9.94281 -9.94222 -9.94092 -9.93478 -9.93294 -9.92913 -9.19247 -7.01834 -7.00443 -7.00411 -1.13130 -0.97137 -0.90994 -0.85561 -0.81386 -0.80014 -0.74033 -0.72695 -0.70624 -0.69367 -0.62066 -0.60415 -0.58063 -0.57766 -0.54762 -0.51825 -0.50835 -0.47759 -0.45702 -0.45590 -0.43853 -0.43228 -0.42505 -0.41425 -0.40766 -0.40555 -0.38299 -0.37609 -0.37437 -0.36771 -0.36042 -0.34904 -0.34170 -0.32745 -0.32107 -0.28204 -0.27605 -0.26965 -0.25573 -0.24986 -0.23181 -0.22819 -0.21614 -0.10317 -0.07598 -0.06332 -0.05387 -0.02316 -0.00367 0.01086 0.07331 0.09170 0.09428 0.10759 0.11263 0.11530 0.12167 0.12880 0.13829 0.14785 0.15745 0.16581 0.18131 0.18803 0.19656 0.22120 0.22413 0.23276 0.23608 0.24917 0.25269 0.25478 0.26888 0.27788 0.28110 0.29056 0.30962 0.31436 0.31545 0.31732 0.32778 0.33411 0.33973 0.34673 0.35586 0.36231 0.36341 0.37251 0.37679 0.37997 0.38349 0.39286 0.40801 0.40904 0.41008 0.41908 0.44123 0.44609 0.44685 0.47707 0.49282 0.49402 0.51027 0.52413 0.55654 0.55967 0.58519 0.58578 0.58929 0.59695 0.60416 0.62480 0.62822 0.64544 0.66141 0.68138 0.69940 0.70937 0.72420 0.76301 0.77770 0.79492 0.81703 0.83501 0.87232 0.88194 0.88881 0.89523 0.92775 0.93598 0.95172 0.96531 0.97112 0.99021 1.02950 1.04177 1.04542 1.07439 1.10092 1.12651 1.17566 1.18731 1.21142 1.21807 1.26655 1.30908 1.35694 1.38671 1.45910 1.49575 1.70979 1.90739 5.86554 5.89515 5.89836 8.80719 22.22705 22.32009 22.46797 22.48303 22.53324 22.54994 22.55477 22.60416 22.63309 22.64581 22.71662 22.74320 31.47022 31.54142 41.54661 52.95883 217.71089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F O N N C C C C C C C C C C C C H H H H H H H H -0.049076 -0.219134 -0.276777 -0.425527 -0.075998 0.063475 0.174349 0.187257 0.235773 -0.292900 -0.345631 -0.235828 -0.261890 -0.190838 -0.126971 -0.046593 -0.362267 0.372140 0.285967 0.314020 0.262702 0.240573 0.242757 0.264103 0.266315 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 17 Cl F O N N C C C C C C C C C C C C -0.049076 -0.219134 -0.276777 -0.053387 -0.075998 0.063475 0.174349 0.187257 0.235773 -0.006933 -0.082930 0.004745 0.052129 0.051919 0.137132 -0.046593 -0.095952 0.00000 1.51255449e+00 -2.90033499e-02 1.95439988e-03 3.00916008e+02 7.28905193e+00 1.49815607e+02 1.76155444e-02 1.20563537e-02 5.86471082e+01 -6.5733 -5.2581 -0.0020 -0.0015 0.0010 2.4870 29.2033 39.5966 72.7564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1704 39.3770 72.7515 75.1382 125.9063 168.2809 174.6529 223.7721 250.1949 283.2143 334.5986 352.6001 368.1315 409.2237 421.2626 437.7799 502.8097 515.1997 520.7696 521.9570 614.0780 627.4151 668.8363 678.2784 743.1646 747.6160 778.6263 781.9447 805.8843 835.4803 851.1411 875.7982 876.4229 908.3056 968.8250 973.0778 984.8017 1003.9937 1027.8825 1065.8626 1086.5363 1112.8228 1123.3555 1158.3409 1173.9328 1222.8977 1253.7659 1274.9988 1289.6905 1343.6650 1364.0326 1382.9720 1433.2321 1440.3892 1464.0880 1511.8480 1557.7395 1566.9031 1572.9406 1601.5707 1621.0763 3145.5999 3156.6202 3158.2533 3170.8195 3170.9609 3183.3689 3200.4248 3466.8955 7.5043 6.5580 8.4552 7.4953 5.9437 6.4560 10.8914 8.8072 5.8909 8.2699 6.0226 10.6816 6.5446 12.0216 3.9129 3.6047 3.1377 6.8132 3.4010 9.4943 7.5852 8.3263 4.5165 7.0660 3.3354 3.8040 1.3778 7.2026 1.3114 5.8020 1.4505 7.3603 1.4167 1.3770 1.3525 5.2339 1.3164 1.3337 2.2914 4.3982 2.6690 1.7813 1.3722 1.7784 1.3743 1.9122 2.0618 2.1698 1.5769 5.2507 3.2866 8.0599 2.4909 2.4538 2.5833 2.5368 7.7983 5.1797 5.5423 5.7081 6.8482 1.0865 1.0932 1.0908 1.0922 1.0957 1.0996 1.0964 1.0772 0.0038 0.0060 0.0264 0.0249 0.0555 0.1077 0.1957 0.2598 0.2173 0.3908 0.3973 0.7824 0.5226 1.1861 0.4091 0.4070 0.4674 1.0655 0.5434 1.5240 1.6853 1.9311 1.1904 1.9153 1.0853 1.2527 0.4921 2.5947 0.5018 2.3862 0.6191 3.3263 0.6412 0.6693 0.7480 2.9199 0.7522 0.7921 1.4264 2.9440 1.8564 1.2997 1.0202 1.4059 1.1158 1.6848 1.9095 2.0782 1.5453 5.5854 3.6029 9.0825 3.0147 2.9995 3.2626 3.4163 11.1491 7.4927 8.0791 8.6265 10.6031 6.3339 6.4176 6.4102 6.4702 6.4909 6.5651 6.6166 7.6281 1.0947 0.1182 0.6582 6.1538 1.8167 0.2381 4.7244 2.0597 0.0205 12.5362 0.0486 0.1424 4.0854 34.5950 2.8204 0.7688 29.1631 7.9716 2.0281 8.3207 1.8697 2.9763 7.3565 17.2871 0.9204 14.4204 84.9878 10.1982 82.7955 23.3264 61.9379 12.4328 0.5117 6.0413 2.8466 31.3461 1.9268 0.6193 13.8857 23.5623 85.1453 2.7287 5.5787 16.7763 6.3816 21.3462 8.2854 42.3955 90.9553 1.9052 166.2641 5.4268 89.2442 36.2738 95.4213 831.3834 57.5430 23.2454 14.7055 121.0989 18.8677 3.5151 8.8133 2.6285 1.5671 11.9074 10.8092 7.9248 95.0029 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.26 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.19 0.00 0.00 0.27 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.30 0.00 0.00 0.03 0.00 0.00 0.45 0.00 0.00 0.38 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.34 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 -0.04 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