Gaussian 09 GINC-KIMIK2064 CBGUSER 000232128 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.02919999999983 0 1 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22421.inp" -scrdir="/scratch/" chk=000232128.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 000232128 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 15 16 16 7 16 12 13 12 6 12 18 7 8 9 10 17 11 19 11 20 21 14 22 23 15 16 24 25 1.7232 1.7964 1.3913 1.4643 1.2102 1.4262 1.3986 1.0289 1.4125 1.4082 1.3959 1.3943 1.0971 1.3964 1.0915 1.3996 1.0912 1.0886 1.4398 1.1133 1.1135 1.2075 1.4321 1.1145 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 12 5 5 7 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 3 3 3 14 14 22 2 2 2 15 15 24 3 5 5 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 13 13 13 16 16 16 16 16 16 13 12 18 18 7 8 8 6 9 9 10 17 17 11 19 19 11 20 20 10 21 21 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 116.0792 124.1687 118.6317 117.1803 119.3072 122.085 118.6073 120.6773 118.2013 121.1213 120.0085 120.1474 119.8441 119.6173 119.8647 120.518 120.836 119.3244 119.8395 119.8095 119.9755 120.215 123.6418 106.4183 129.93 109.9403 109.2688 100.8029 112.3926 112.7139 111.0835 109.7977 107.3552 107.3987 111.9956 111.725 108.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 13 14 13 14 14 15 14 15 15 16 15 16 20 21 20 21 -1 -1 -2 -2 179.4245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.386 180.0734 179.9843 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 13 13 12 12 12 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 1 1 6 6 6 6 17 17 7 7 19 19 8 8 20 20 3 3 3 22 22 22 23 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 4 5 14 22 23 7 8 7 8 3 4 3 4 1 9 1 9 10 17 10 17 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 2 24 25 2 24 25 2 24 25 -8.1635 172.8771 -85.2412 38.5467 155.5895 -178.2046 2.0374 0.1486 -179.6093 176.4768 -2.3934 -1.8983 179.2314 0.2843 -179.7125 -179.9493 0.0539 179.744 -0.2454 -0.0156 179.995 179.948 -0.0271 -0.0551 179.9698 -0.0212 179.9851 179.9683 -0.0255 0.0175 -179.9737 179.9924 0.0013 0.0205 -179.9884 -179.9858 0.0053 -101.5884 139.283 17.4902 136.6246 17.496 -104.2968 10.0344 -109.0942 129.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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= 37489 LenC2= 6220 LenP2D= 19899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.46D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00765 0.01302 0.01500 0.01669 0.01768 0.01790 0.01975 0.02032 0.02072 0.02104 0.02113 0.02126 0.02137 0.02140 0.02723 0.03080 0.03440 0.03636 0.04829 0.06105 0.06662 0.09239 0.10719 0.12286 0.13839 0.14162 0.15392 0.16001 0.16002 0.16007 0.16154 0.16704 0.17909 0.20432 0.22079 0.22487 0.22784 0.22962 0.23420 0.25011 0.25034 0.25303 0.27714 0.29762 0.32096 0.32157 0.32275 0.32517 0.33856 0.34653 0.34678 0.35007 0.37228 0.37898 0.39710 0.40500 0.41143 0.41547 0.42996 0.43766 0.44554 0.45702 0.46055 0.47240 0.51765 0.55524 0.93343 1.02015 RFO step: Lambda=-1.17466612D-07. 1 2 0.00108375 0.00000068 0.00000066 0.00000050 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 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 A41 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 3.47070 3.62187 2.67658 2.81741 2.37105 2.67311 2.61214 1.93767 2.68645 2.68725 2.65144 2.66416 2.06356 2.67192 2.06670 2.67062 2.06926 2.06793 2.76879 2.08957 2.08326 2.33267 2.73860 2.07951 2.07970 2.00254 2.22034 2.03987 2.02295 2.07567 2.15369 2.05382 2.07583 2.06951 2.13784 2.09772 2.06984 2.11562 2.07857 2.09090 2.11371 2.11314 2.07634 2.09371 2.08527 2.08899 2.10892 2.16811 1.87340 2.24160 1.95983 1.89648 1.81719 1.92968 1.93657 1.92080 1.95947 1.82098 1.82322 1.96397 1.95895 1.92765 3.16332 3.12487 3.13269 3.12668 -0.09082 3.06279 -1.57647 0.56368 2.61037 -3.12842 0.01466 0.00623 -3.13388 3.10591 -0.02299 -0.02880 3.12548 0.00096 -3.14045 3.14115 -0.00026 3.14073 0.00040 0.00060 -3.13973 -3.14158 0.00036 -0.00016 -3.14142 -0.00055 3.14147 3.13975 -0.00141 0.00024 -3.14144 3.14149 -0.00019 0.00011 -3.14139 3.14128 -0.00023 -1.58331 2.65026 0.46928 2.57480 0.52519 -1.65579 0.44552 -1.60410 2.49811 0.00008 -0.00013 -0.00003 -0.00002 -0.00005 0.00002 -0.00004 0.00001 -0.00005 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00010 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00096 0.00009 0.00001 0.00007 0.00007 -0.00020 0.00003 -0.00012 0.00002 -0.00009 -0.00006 0.00004 0.00001 -0.00004 -0.00007 -0.00003 -0.00001 -0.00013 0.00002 0.00003 -0.00015 -0.00001 0.00006 0.00003 0.00018 -0.00009 -0.00009 0.00018 0.00011 -0.00003 -0.00008 -0.00012 -0.00004 0.00016 0.00000 -0.00005 0.00006 -0.00013 0.00014 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00019 0.00006 0.00013 -0.00021 -0.00001 -0.00012 0.00000 0.00016 0.00017 0.00000 0.00024 0.00024 -0.00013 -0.00017 -0.00011 -0.00026 -0.00005 -0.00002 -0.00028 -0.00040 -0.00054 -0.00059 -0.00073 -0.00059 0.00045 0.00052 0.00019 0.00026 -0.00026 -0.00040 0.00000 -0.00014 0.00004 0.00007 -0.00003 0.00001 -0.00006 -0.00013 0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00063 0.00034 0.00090 0.00093 0.00065 0.00120 0.00056 0.00027 0.00083 0.00024 -0.00011 -0.00008 -0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00009 -0.00005 -0.00003 0.00008 0.00002 0.00003 -0.00006 0.00000 -0.00009 0.00009 0.00000 0.00003 -0.00003 -0.00006 0.00005 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00008 -0.00003 0.00012 0.00005 -0.00002 0.00004 0.00012 0.00013 -0.00006 -0.00003 -0.00017 -0.00003 0.00001 0.00011 0.00015 0.00001 0.00014 -0.00079 -0.00073 -0.00081 0.00020 0.00023 0.00010 0.00013 -0.00007 0.00008 0.00003 0.00018 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00102 0.00086 0.00111 0.00106 0.00090 0.00115 0.00091 0.00076 0.00100 0.00032 -0.00108 0.00002 -0.00001 0.00003 0.00008 -0.00017 0.00003 -0.00014 0.00007 -0.00010 -0.00006 0.00003 0.00005 -0.00006 -0.00008 -0.00002 -0.00001 -0.00011 0.00003 0.00004 -0.00012 0.00004 0.00004 0.00005 0.00009 -0.00014 -0.00012 0.00026 0.00013 0.00000 -0.00013 -0.00012 -0.00013 0.00025 -0.00001 -0.00002 0.00003 -0.00019 0.00019 0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00002 -0.00003 -0.00012 0.00002 0.00010 -0.00025 -0.00009 -0.00015 0.00012 0.00021 0.00015 0.00004 0.00036 0.00037 -0.00020 -0.00021 -0.00029 -0.00030 -0.00004 0.00009 -0.00014 -0.00040 -0.00039 -0.00138 -0.00146 -0.00140 0.00065 0.00075 0.00028 0.00039 -0.00032 -0.00032 0.00004 0.00004 0.00004 0.00008 -0.00006 -0.00001 -0.00008 -0.00012 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00165 0.00120 0.00200 0.00199 0.00155 0.00235 0.00147 0.00103 0.00183 3.47102 3.62079 2.67660 2.81740 2.37108 2.67318 2.61197 1.93771 2.68631 2.68732 2.65133 2.66409 2.06359 2.67197 2.06664 2.67053 2.06924 2.06791 2.76868 2.08960 2.08330 2.33255 2.73864 2.07955 2.07974 2.00263 2.22020 2.03975 2.02321 2.07580 2.15369 2.05369 2.07571 2.06938 2.13809 2.09771 2.06983 2.11564 2.07838 2.09109 2.11371 2.11317 2.07635 2.09366 2.08532 2.08897 2.10889 2.16799 1.87342 2.24170 1.95958 1.89639 1.81704 1.92980 1.93677 1.92095 1.95950 1.82134 1.82359 1.96377 1.95875 1.92736 3.16303 3.12483 3.13278 3.12655 -0.09121 3.06240 -1.57785 0.56222 2.60897 -3.12777 0.01541 0.00651 -3.13349 3.10559 -0.02331 -0.02876 3.12553 0.00100 -3.14037 3.14110 -0.00027 3.14065 0.00028 0.00063 -3.13974 -3.14153 0.00039 -0.00016 -3.14142 -0.00057 3.14149 3.13977 -0.00136 0.00024 -3.14145 3.14149 -0.00020 0.00012 -3.14137 3.14125 -0.00025 -1.58167 2.65146 0.47129 2.57679 0.52673 -1.65344 0.44699 -1.60307 2.49995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000024 0.003845 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546961e-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 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 15 16 16 7 16 12 13 12 6 12 18 7 8 9 10 17 11 19 11 20 21 14 22 23 15 16 24 25 1.8366 1.9166 1.4164 1.4909 1.2547 1.4145 1.3823 1.0254 1.4216 1.422 1.4031 1.4098 1.092 1.4139 1.0937 1.4132 1.095 1.0943 1.4652 1.1058 1.1024 1.2344 1.4492 1.1004 1.1005 -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 = -0.0001|-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 12 6 6 12 5 5 7 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 3 3 3 14 14 22 2 2 2 15 15 24 3 5 5 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 13 13 13 16 16 16 16 16 16 13 12 18 18 7 8 8 6 9 9 10 17 17 11 19 19 11 20 20 10 21 21 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 114.737 127.2163 116.8759 115.9067 118.9271 123.3974 117.6754 118.9365 118.5742 122.4893 120.1907 118.5934 121.2159 119.0933 119.8 121.1067 121.074 118.9654 119.9606 119.4774 119.6903 120.8323 124.2234 107.3382 128.4342 112.2898 108.6606 104.1175 110.5623 110.957 110.0535 112.2691 104.3345 104.4627 112.5271 112.2398 110.4462 -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 = 0.0|-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 A38 A39 A40 13 14 13 14 15 14 15 16 15 20 21 20 -1 -1 -2 181.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.042 179.4898 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 13 13 12 12 12 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 1 1 6 6 6 6 17 17 7 7 19 19 8 8 20 20 3 3 3 22 22 22 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 4 5 14 22 23 7 8 7 8 3 4 3 4 1 9 1 9 10 17 10 17 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 2 24 25 2 24 25 2 24 -5.2035 175.4851 -90.325 32.2965 149.5632 -179.2453 0.8397 0.3569 -179.5581 177.9556 -1.3175 -1.6499 179.077 0.055 -179.9345 179.9749 -0.0147 179.9506 0.0228 0.0347 -179.8932 -179.999 0.0204 -0.0094 -179.99 -0.0313 179.993 179.8946 -0.0811 0.0136 -179.9912 179.994 -0.0108 0.0065 -179.9886 179.9819 -0.0132 -90.7172 151.8485 26.8879 147.5254 30.091 -94.8696 25.5264 -91.908 -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 0 249.02919999999983 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97441 1.00967 1.08637 0.92957 1.80234 1.78982 1.79691 0.22697 0.22793 0.22768 0.92208 0.76385 0.85051 0.93074 0.67231 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AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.311077 0.000000 4.746580 5.915659 0.000000 5.375420 7.039163 2.362084 0.000000 3.017132 7.517727 2.254723 2.375123 0.000000 2.814373 8.664503 3.635430 3.021298 1.414547 0.000000 1.836615 9.518211 4.658732 4.425049 2.442802 1.421609 0.000000 4.128308 9.225438 4.401856 2.947436 2.497515 1.422031 2.433316 0.000000 2.794074 10.737487 5.996269 5.434088 3.747063 2.476369 1.403079 2.836754 0.000000 4.628153 10.477784 5.793251 4.303218 3.771435 2.454806 2.791569 1.409810 2.441911 0.000000 4.114447 11.181666 6.477832 5.384216 4.267803 2.854412 2.428377 2.457947 1.413919 1.413230 0.000000 4.365538 6.757868 1.416384 1.254706 1.382284 2.505373 3.759265 3.034613 4.973806 4.440978 5.250481 0.000000 6.234652 5.199757 1.490909 2.766224 3.626320 4.924372 6.066933 5.435307 7.360706 6.844453 7.698829 2.448724 0.000000 6.858435 3.854756 2.454923 3.419244 4.343693 5.576209 6.699902 6.029034 7.963756 7.403779 8.274015 3.237071 1.465180 0.000000 7.585352 2.806911 3.553917 4.307801 5.215981 6.360552 7.439465 6.760527 8.656240 8.076248 8.941295 4.209268 2.699399 1.234398 0.000000 8.581715 1.916613 4.924055 5.508853 6.384453 7.425530 8.444523 7.765603 9.594707 8.999512 9.847662 5.476882 4.148507 2.683456 1.449202 0.000000 4.982250 8.809086 4.145849 2.215952 2.732320 2.168170 3.421137 1.091989 3.928697 2.185347 3.451975 2.730774 4.923585 5.486468 6.214424 7.227463 0.000000 2.465126 7.393893 2.293222 3.231515 1.025373 2.088947 2.586800 3.390814 3.987917 4.543613 4.791861 2.049538 3.779474 4.485844 5.343375 6.500888 3.743487 0.000000 2.902000 11.441844 6.816212 6.463506 4.608220 3.458286 2.165618 3.930245 1.093652 3.441903 2.189296 5.907784 8.232377 8.828482 9.501165 10.409853 5.022119 4.663961 0.000000 5.723149 11.020032 6.511454 4.721626 4.656288 3.440038 3.886553 2.163749 3.435694 1.095003 2.177591 5.110199 7.412709 7.928811 8.558645 9.430262 2.506156 5.507962 4.352287 0.000000 4.968779 12.186401 7.570071 6.398165 5.361951 3.948709 3.420214 3.451046 2.174719 2.186311 1.094300 6.328970 8.776503 9.333488 9.970825 10.832763 4.360542 5.865822 2.520995 2.520954 0.000000 6.705376 5.924584 2.121428 2.368426 3.868422 4.998461 6.269070 5.244404 7.467685 6.624149 7.621879 2.532768 1.105752 2.123087 3.256515 4.648874 4.563654 4.258677 8.413632 7.059510 8.667121 0.000000 6.610364 5.363356 2.059103 3.726964 4.287224 5.644994 6.675459 6.281505 8.014144 7.685848 8.460808 3.271646 1.102411 2.125440 3.252941 4.653130 5.838294 4.241167 8.822008 8.301852 9.546650 1.809414 0.000000 9.520673 2.434892 5.643523 5.965661 7.153120 8.157597 9.261759 8.355199 10.377894 9.573718 10.521171 6.126604 4.675825 3.265814 2.129105 1.100429 7.705966 7.364147 11.241894 9.903992 11.487315 4.975320 5.166962 0.000000 8.333258 2.436833 5.185180 5.571477 6.291692 7.190512 8.138131 7.492618 9.203301 8.633760 9.429868 5.537240 4.676033 3.257384 2.125705 1.100527 7.022222 6.435468 9.990185 9.052917 10.369334 5.173471 5.320892 1.807820 0.000000 0.7402423 0.1363061 0.1286814 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= 177 177 177 177 177 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 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= 37489 LenC2= 6145 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.12D-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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.54047544327 -1548.46667343303 0.073802010244 -1548.74336546428 -0.276692031256 -1548.73092574908 0.012439715204 -1548.83251059025 -0.101584841164 -1548.84732393131 -0.014813341062 -1548.84826510970 -0.000941178391 -1548.84850993272 -0.000244823017 -1548.84854880082 -0.000038868109 -1548.84873818667 -0.000189385842 -1548.84873818513 0.000000001537 -1548.84873851665 -0.000000331517 -1548.84873865650 -0.000000139853 -1548.84873869023 -0.000000033730 -1548.84873869151 -0.000000001278 -1548.84873869177 -0.000000000267 -1548.84873869173 0.000000000043 -1548.84873869179 -0.000000000064 -1548.84873869 18 1.544064615618e+03 -5.977076908496e+03 1.722444364923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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. -4.69644923e-01 -2.76548144e-01 2.16067089e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012520452 0.038989430 -0.027890025 0.031676168 0.024543623 -0.008878178 -0.004698967 0.014761971 -0.011118027 -0.001157941 -0.055532010 0.032649432 -0.004301451 -0.007388018 0.005545608 0.014648723 0.002503477 -0.008047597 -0.007643860 -0.027182764 0.019048107 0.007649720 -0.012182791 0.003154402 -0.005757528 0.005039344 -0.000083531 -0.004040727 -0.006890729 0.005673644 -0.009772989 -0.002276293 0.006015304 -0.010186487 0.057280393 -0.027852039 -0.002612638 -0.005281066 -0.019883186 -0.014954387 -0.014104714 -0.024791694 0.014371130 0.004785827 0.026680675 -0.014966211 -0.015463462 0.028700238 -0.001834356 0.004546239 -0.001541083 -0.000287892 -0.004611405 0.002649428 -0.000623723 0.001814113 -0.000730034 -0.000276388 -0.002170286 0.001354770 -0.003855369 0.000372657 0.001671187 0.003189486 0.004231088 -0.000528346 0.003446864 -0.006660630 0.006662892 -0.003864597 0.005474538 -0.003258092 0.003332968 -0.004598530 -0.005203854 0.057280393 0.015872498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.86691221148 -1548.86693811940 -0.000025907918 -1548.86693790857 0.000000210826 -1548.86693830260 -0.000000394029 -1548.86693833227 -0.000000029666 -1548.86693834670 -0.000000014431 -1548.86693834760 -0.000000000902 -1548.86693834764 -0.000000000038 -1548.86693834768 -0.000000000037 -1548.86693834768 -0.000000000003 -1548.86693835 10 1.543191716756e+03 -5.927607388086e+03 1.698212498007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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. (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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722941 -100.691141 -18.819428 -18.769978 -14.062969 -10.067560 -9.994983 -9.987613 -9.982349 -9.980165 -9.939201 -9.936754 -9.931169 -9.922827 -9.922452 -9.920166 -9.201880 -9.169527 -7.027378 -7.014105 -7.013659 -6.995827 -6.981511 -6.981285 -1.027488 -0.947861 -0.895039 -0.815931 -0.780467 -0.773360 -0.734350 -0.703997 -0.684758 -0.676455 -0.631486 -0.602219 -0.570144 -0.542225 -0.517856 -0.494813 -0.477842 -0.456110 -0.448895 -0.432987 -0.428686 -0.427117 -0.413221 -0.407330 -0.403541 -0.393278 -0.383152 -0.366748 -0.345710 -0.337034 -0.329441 -0.304959 -0.295804 -0.291354 -0.275695 -0.266180 -0.264509 -0.252774 -0.249453 -0.247883 -0.236976 -0.213122 -0.072643 -0.063085 -0.055196 -0.038817 -0.033500 -0.010181 0.032933 0.071368 0.074622 0.082995 0.088874 0.100462 0.109547 0.123651 0.129663 0.134150 0.139986 0.150014 0.157790 0.177182 0.185528 0.189778 0.192790 0.203165 0.211511 0.229949 0.237259 0.241345 0.247555 0.248424 0.258451 0.267216 0.275346 0.284768 0.293557 0.304953 0.319837 0.323626 0.331845 0.343988 0.348215 0.352194 0.364513 0.365581 0.379798 0.381669 0.388646 0.404113 0.413821 0.420241 0.430301 0.439578 0.468817 0.478013 0.487742 0.495500 0.520289 0.530827 0.538342 0.581338 0.581963 0.588304 0.596221 0.608770 0.621417 0.633982 0.670820 0.675916 0.704258 0.708336 0.716559 0.726891 0.734418 0.756865 0.789674 0.822467 0.825396 0.839026 0.853148 0.874370 0.883558 0.895392 0.908803 0.915957 0.954861 0.966294 0.977506 1.002687 1.020223 1.054422 1.074205 1.108042 1.124028 1.143749 1.151749 1.169212 1.197624 1.227760 1.262969 1.351504 1.417672 1.465456 1.660718 1.709183 5.859180 5.894388 5.897426 5.904170 5.911086 5.915105 8.654703 8.825341 22.244695 22.313889 22.371470 22.520707 22.527634 22.559070 22.591899 22.627728 22.651108 22.755286 22.810145 31.476908 41.494838 41.518827 217.529288 217.729576 137.016871 137.017149 29.116100 29.117329 22.044273 15.958852 15.959045 15.958486 15.956582 15.955506 15.948848 15.957156 15.955017 15.955942 15.955941 15.954502 21.398251 21.398672 20.479675 20.496782 20.498032 20.479517 20.497972 20.498281 2.407007 2.766792 2.026764 2.122343 2.190140 2.167760 1.867040 1.913612 1.962582 2.065569 1.952605 1.681846 1.622104 1.701378 1.656726 1.540475 1.402074 1.443234 1.376599 1.095371 1.443194 1.659927 1.367524 1.452632 2.000394 1.657856 1.864976 1.289790 1.531951 2.094125 1.563938 1.967096 1.436017 2.361233 2.198280 1.868933 2.017951 2.123336 1.820941 2.230810 1.453250 1.654898 2.190808 1.807647 1.491339 2.195361 2.268217 2.187609 1.660946 1.881213 1.715406 2.121106 1.862543 1.546896 1.426478 1.289629 1.485053 1.548827 1.515487 0.773315 1.400700 2.065659 1.670687 1.426946 1.609992 1.185468 1.726348 1.623520 1.580893 1.326893 1.653238 1.564368 1.331987 1.444893 1.710251 1.482353 1.385500 1.687467 1.415001 1.380362 1.793707 1.875744 1.611367 1.534499 1.746929 1.659207 1.555537 1.692832 1.727242 1.926232 2.425006 1.622497 1.829069 1.841432 2.356934 2.084662 2.053563 2.595408 2.559183 2.327812 2.075734 2.079072 2.190311 2.176847 2.937550 2.205480 3.026216 2.727719 3.169045 3.071322 3.182567 2.851078 2.728456 2.806945 2.726716 2.707963 2.849594 2.598152 2.840756 3.061242 2.702494 2.836222 2.870140 3.064326 3.233046 3.213617 2.944707 3.595917 2.935884 2.933701 3.072259 2.599415 2.647066 2.915391 2.636425 2.970842 2.737311 3.352188 3.486348 2.857783 3.244550 3.051436 3.270591 3.494114 4.999576 5.220941 16.517349 16.580296 16.520298 16.518831 16.515485 16.567618 34.761514 34.873738 57.405991 57.384266 57.395872 57.407563 57.394014 57.406397 57.370591 57.393271 57.397169 57.382099 57.445095 80.072680 105.848153 105.843606 561.709431 561.964016 1.543191716756D+03 PT1997.800S 2017-12-20T14:55:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.008912 0.002362 -0.278498 -0.231746 -0.478366 0.600391 -0.411179 -0.322831 -0.209683 -0.235992 -0.239826 0.276299 -0.403999 0.110401 0.106483 -0.730658 0.303763 0.339446 0.253327 0.234755 0.237336 0.261096 0.249381 0.288010 0.288640 0.00000 -10.06756 -9.99498 -9.98761 -9.98235 -9.98017 -9.93920 -9.93675 -9.93117 -9.92283 -9.92245 -9.92017 -9.20188 -9.16953 -7.02738 -7.01411 -7.01366 -6.99583 -6.98151 -6.98129 -1.02749 -0.94786 -0.89504 -0.81593 -0.78047 -0.77336 -0.73435 -0.70400 -0.68476 -0.67646 -0.63149 -0.60222 -0.57014 -0.54223 -0.51786 -0.49481 -0.47784 -0.45611 -0.44889 -0.43299 -0.42869 -0.42712 -0.41322 -0.40733 -0.40354 -0.39328 -0.38315 -0.36675 -0.34571 -0.33703 -0.32944 -0.30496 -0.29580 -0.29135 -0.27569 -0.26618 -0.26451 -0.25277 -0.24945 -0.24788 -0.23698 -0.21312 -0.07264 -0.06308 -0.05520 -0.03882 -0.03350 -0.01018 0.03293 0.07137 0.07462 0.08299 0.08887 0.10046 0.10955 0.12365 0.12966 0.13415 0.13999 0.15001 0.15779 0.17718 0.18553 0.18978 0.19279 0.20317 0.21151 0.22995 0.23726 0.24135 0.24756 0.24842 0.25845 0.26722 0.27535 0.28477 0.29356 0.30495 0.31984 0.32363 0.33185 0.34399 0.34822 0.35219 0.36451 0.36558 0.37980 0.38167 0.38865 0.40411 0.41382 0.42024 0.43030 0.43958 0.46882 0.47801 0.48774 0.49550 0.52029 0.53083 0.53834 0.58134 0.58196 0.58830 0.59622 0.60877 0.62142 0.63398 0.67082 0.67592 0.70426 0.70834 0.71656 0.72689 0.73442 0.75687 0.78967 0.82247 0.82540 0.83903 0.85315 0.87437 0.88356 0.89539 0.90880 0.91596 0.95486 0.96629 0.97751 1.00269 1.02022 1.05442 1.07420 1.10804 1.12403 1.14375 1.15175 1.16921 1.19762 1.22776 1.26297 1.35150 1.41767 1.46546 1.66072 1.70918 5.85918 5.89439 5.89743 5.90417 5.91109 5.91511 8.65470 8.82534 22.24469 22.31389 22.37147 22.52071 22.52763 22.55907 22.59190 22.62773 22.65111 22.75529 22.81014 31.47691 41.49484 41.51883 217.52929 217.72958 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72294 -100.69114 -18.81943 -18.76998 -14.06297 -10.06756 -9.99498 -9.98761 -9.98235 -9.98017 -9.93920 -9.93675 -9.93117 -9.92283 -9.92245 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0.19365 -0.22530 0.52801 0.23766 0.11505 0.16151 -0.52187 0.12252 -0.57105 0.05896 -0.03350 -0.30055 0.11250 -0.17139 -0.11145 -0.02431 -0.05610 0.11108 0.01878 -0.03139 -0.03779 0.00905 0.00701 0.01214 -0.63251 -0.12455 0.05364 -0.00172 0.28067 0.23339 0.15812 -0.37531 0.01300 -0.94088 -0.80786 -0.19958 -0.79298 0.66155 0.48242 -0.36573 0.14248 -0.59078 0.07650 -0.09685 -0.00785 2.35324 0.02700 0.00921 -0.03836 0.14384 0.83816 -1.08275 -0.42071 0.07656 -0.15089 -0.11544 0.08308 -0.00092 -0.01813 0.07747 0.00026 0.00432 0.20113 0.01037 0.00758 0.02021 0.10405 -0.02394 -0.04822 -0.08684 0.00091 0.00520 0.07108 -0.00516 -0.06854 0.00108 -0.00114 0.00284 0.10559 -0.00686 -0.00274 -0.00056 0.02241 -0.00485 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97477 1.01002 1.08726 0.93563 1.80146 1.78927 1.79670 0.22736 0.22850 0.22811 0.90699 0.75003 0.84273 0.93821 0.71732 0.86114 0.74385 1.22401 0.97425 1.01213 1.08527 0.92673 1.79347 1.79236 1.80110 0.22869 0.22875 0.22797 0.79802 0.78435 0.89658 0.80924 0.77901 0.95377 1.13242 0.85928 0.95165 0.89908 0.99101 1.19938 1.21949 0.21259 0.41005 0.41667 1.13252 0.85919 0.97392 0.85596 1.25699 1.03972 1.08762 0.43157 0.25748 0.37115 1.15906 0.83120 0.82034 0.73191 0.98862 1.03214 1.12313 0.15985 0.22443 0.37651 1.17436 0.81408 0.76502 0.27013 0.81725 0.91918 0.84496 -0.07510 -0.20168 0.08251 1.17445 0.81391 0.73815 0.73076 0.93134 0.78035 0.83290 0.14389 0.02006 0.18683 1.17435 0.81410 0.75279 0.54569 0.92360 0.89552 0.80703 0.09310 0.15967 0.16351 1.17439 0.81410 0.75559 0.51506 0.88837 0.91330 0.81432 0.05707 0.13674 0.14668 1.17441 0.81413 0.75585 0.53165 0.88992 0.90185 0.81346 0.00870 0.12300 0.20604 1.17440 0.81419 0.75478 0.52689 0.91838 0.87429 0.81604 0.15404 0.02043 0.18795 1.17450 0.81430 0.80034 0.14195 0.82356 0.85001 0.79774 0.09477 0.10626 0.12207 1.17435 0.81421 0.74603 0.65582 0.75628 0.91516 0.94592 0.05202 0.15005 0.16931 1.17451 0.81392 0.75187 0.30722 0.87096 0.81232 0.85858 0.09123 0.16457 0.05974 1.17449 0.81392 0.74823 0.31274 0.85117 0.81341 0.88372 0.05888 0.16774 0.07153 1.17437 0.81421 0.72879 0.82822 0.85504 0.85842 0.90891 0.15632 0.17971 0.17575 0.50528 0.18949 0.47983 0.17775 0.51120 0.23236 0.51462 0.25145 0.51439 0.24841 0.50035 0.23118 0.50680 0.23727 0.50358 0.20648 0.50327 0.20457 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 Cl O O N C C C C C C C C C C C H H H H H H H H H -0.063343 -0.059550 -0.291617 -0.266117 -0.447181 0.589275 -0.352647 -0.329360 -0.215615 -0.219019 -0.241393 0.274472 -0.379166 0.095094 0.104190 -0.679743 0.305232 0.342422 0.256440 0.233923 0.237208 0.268468 0.255924 0.289942 0.292163 0.00000 -7.31388606e-01 -5.27451101e-01 2.40748030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8590 -1.3406 0.6119 2.3723 -104.7866 -109.4751 -99.9992 -9.7441 -3.2247 -0.0891 -0.0329 -4.7215 4.7544 -9.7441 -3.2247 -0.0891 -261.2799 -69.7964 42.3602 -41.3641 -81.3953 56.7863 -3.8786 -34.0421 13.9366 4.2118 -9100.3515 -1170.4032 -732.9136 -351.4340 -256.6035 72.8405 63.2868 -159.0572 79.5179 -1644.4519 -1471.4483 -304.8363 -44.7478 -92.0738 17.3833 0 -1548.8669383 3.074E-9 4.468E-5 -0.0244968,-3.5102951,3.5347919,-7.2444917,-2.3975044,-0.0662233 C01 [X(C11H9Cl2N1O2)] -0.7313886 -0.5274511 0.240748 @ 0.000015513 0.000058210 -0.000045073 -0.000091229 -0.000088167 0.000023734 0.000006302 -0.000024025 0.000023468 0.000011341 0.000035546 -0.000027808 0.000095916 -0.000014070 -0.000026555 -0.000004644 0.000068619 -0.000044474 -0.000040428 -0.000175864 0.000104772 -0.000036739 -0.000007894 0.000030785 0.000006058 0.000088946 -0.000052075 0.000004694 0.000022310 -0.000012326 0.000026669 -0.000041258 0.000010743 -0.000049314 -0.000022248 0.000031185 0.000042198 -0.000014657 0.000038014 0.000035512 0.000028667 0.000049162 -0.000052503 -0.000009834 -0.000063392 0.000093061 0.000111087 -0.000068412 0.000003447 -0.000006208 0.000003725 -0.000021719 0.000014689 -0.000000649 0.000002977 -0.000020991 0.000005166 -0.000001097 0.000007463 0.000002966 0.000004636 -0.000001408 0.000000177 -0.000014837 -0.000005755 0.000008343 -0.000016358 0.000012399 -0.000018871 -0.000008786 -0.000006346 0.000014807 -0.000010671 -0.000009212 0.000012589 249.02919999999983 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000232128 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23075.inp" -scrdir="/scratch/" chk=000232128-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 000232128 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000053 0.053539 0.013361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.3363029316 194 444 194 66 66 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 0 249.02919999999983 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.311076 0.000000 4.746579 5.915658 0.000000 5.375419 7.039162 2.362083 0.000000 3.017131 7.517727 2.254723 2.375123 0.000000 2.814372 8.664503 3.635430 3.021298 1.414546 0.000000 1.836615 9.518211 4.658732 4.425049 2.442802 1.421610 0.000000 4.128308 9.225438 4.401856 2.947436 2.497515 1.422031 2.433316 0.000000 2.794073 10.737487 5.996268 5.434088 3.747063 2.476369 1.403078 2.836754 0.000000 4.628152 10.477784 5.793250 4.303218 3.771434 2.454806 2.791569 1.409810 2.441911 0.000000 4.114447 11.181666 6.477833 5.384217 4.267804 2.854412 2.428377 2.457947 1.413919 1.413231 0.000000 4.365537 6.757867 1.416384 1.254705 1.382285 2.505373 3.759265 3.034614 4.973807 4.440978 5.250481 0.000000 6.234652 5.199757 1.490909 2.766224 3.626320 4.924372 6.066933 5.435307 7.360706 6.844453 7.698829 2.448724 0.000000 6.858434 3.854756 2.454923 3.419244 4.343693 5.576209 6.699903 6.029034 7.963756 7.403779 8.274015 3.237070 1.465181 0.000000 7.585352 2.806910 3.553917 4.307801 5.215982 6.360552 7.439466 6.760527 8.656241 8.076248 8.941296 4.209268 2.699399 1.234398 0.000000 8.581715 1.916612 4.924055 5.508854 6.384454 7.425530 8.444524 7.765603 9.594708 8.999512 9.847663 5.476882 4.148508 2.683456 1.449203 0.000000 4.982249 8.809086 4.145849 2.215952 2.732320 2.168169 3.421137 1.091989 3.928697 2.185347 3.451975 2.730775 4.923585 5.486468 6.214424 7.227463 0.000000 2.465125 7.393892 2.293222 3.231515 1.025372 2.088946 2.586800 3.390815 3.987916 4.543613 4.791862 2.049538 3.779474 4.485844 5.343375 6.500888 3.743487 0.000000 2.902000 11.441843 6.816212 6.463506 4.608220 3.458286 2.165617 3.930245 1.093652 3.441903 2.189296 5.907784 8.232377 8.828482 9.501165 10.409853 5.022119 4.663961 0.000000 5.723149 11.020032 6.511454 4.721626 4.656287 3.440038 3.886553 2.163749 3.435694 1.095003 2.177591 5.110199 7.412709 7.928810 8.558644 9.430262 2.506156 5.507962 4.352287 0.000000 4.968779 12.186401 7.570071 6.398165 5.361951 3.948710 3.420214 3.451046 2.174719 2.186311 1.094299 6.328971 8.776504 9.333488 9.970826 10.832763 4.360542 5.865822 2.520995 2.520955 0.000000 6.705375 5.924584 2.121428 2.368425 3.868422 4.998461 6.269070 5.244404 7.467685 6.624148 7.621879 2.532768 1.105752 2.123087 3.256515 4.648874 4.563654 4.258677 8.413632 7.059509 8.667121 0.000000 6.610364 5.363356 2.059103 3.726964 4.287225 5.644995 6.675460 6.281506 8.014144 7.685848 8.460808 3.271646 1.102411 2.125441 3.252941 4.653131 5.838294 4.241168 8.822008 8.301852 9.546651 1.809413 0.000000 9.520673 2.434891 5.643523 5.965662 7.153121 8.157597 9.261760 8.355199 10.377895 9.573718 10.521172 6.126605 4.675825 3.265814 2.129106 1.100429 7.705966 7.364148 11.241894 9.903992 11.487315 4.975319 5.166963 0.000000 8.333257 2.436833 5.185180 5.571476 6.291692 7.190511 8.138131 7.492618 9.203301 8.633759 9.429868 5.537240 4.676033 3.257384 2.125706 1.100527 7.022222 6.435468 9.990185 9.052916 10.369334 5.173470 5.320892 1.807820 0.000000 C11H9Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:11,10,15,14,9,8,16,13,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s8;s5;s9;s10;s11;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7402425 0.1363062 0.1286814 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= 37489 LenC2= 6145 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.12D-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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.57485413827 -1548.43315286413 0.141701274136 -1548.75393173459 -0.320778870462 -1548.74851675760 0.005414976996 -1548.82197659581 -0.073459838213 -1548.86552745003 -0.043550854224 -1548.86628575875 -0.000758308719 -1548.86677347828 -0.000487719532 -1548.86684075897 -0.000067280687 -1548.86691584141 -0.000075082443 -1548.86691289686 0.000002944550 -1548.86691655448 -0.000003657618 -1548.86691654094 0.000000013544 -1548.86691662128 -0.000000080342 -1548.86691662761 -0.000000006327 -1548.86691662831 -0.000000000703 -1548.86691662838 -0.000000000074 -1548.86691662842 -0.000000000032 -1548.86691663 18 1.543191871586e+03 -5.927607972914e+03 1.698212881767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613117. 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= 1.08D-14 1.28D-09 XBig12= 3.74D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.20D+02 2.40D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 6.34D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 4.39D-04 3.06D-03. 66 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 1.18D-07 3.95D-05. 15 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 1.83D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 2.76D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.273 -9.891 146.090 -14.795 11.481 104.518 343.381 -18.756 301.195 -22.764 33.103 188.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.800S 2017-12-20T14:59:56.000+01:00 -100.72294 -100.69114 -18.81942 -18.76998 -14.06296 -10.06755 -9.99498 -9.98761 -9.98234 -9.98016 -9.93920 -9.93675 -9.93116 -9.92282 -9.92244 -9.92016 -9.20188 -9.16953 -7.02738 -7.01411 -7.01366 -6.99583 -6.98151 -6.98129 -1.02748 -0.94786 -0.89503 -0.81593 -0.78047 -0.77336 -0.73435 -0.70400 -0.68476 -0.67645 -0.63149 -0.60222 -0.57014 -0.54222 -0.51785 -0.49481 -0.47784 -0.45611 -0.44889 -0.43299 -0.42868 -0.42711 -0.41321 -0.40733 -0.40354 -0.39328 -0.38315 -0.36674 -0.34571 -0.33703 -0.32944 -0.30496 -0.29580 -0.29136 -0.27569 -0.26618 -0.26451 -0.25277 -0.24945 -0.24788 -0.23698 -0.21312 -0.07264 -0.06308 -0.05520 -0.03881 -0.03350 -0.01017 0.03293 0.07138 0.07462 0.08300 0.08887 0.10047 0.10956 0.12365 0.12968 0.13416 0.13999 0.15006 0.15780 0.17718 0.18553 0.18980 0.19281 0.20322 0.21154 0.22997 0.23726 0.24136 0.24759 0.24849 0.25851 0.26724 0.27537 0.28478 0.29357 0.30496 0.31985 0.32364 0.33186 0.34398 0.34822 0.35222 0.36457 0.36563 0.37982 0.38175 0.38866 0.40415 0.41381 0.42022 0.43031 0.43958 0.46883 0.47802 0.48775 0.49549 0.52028 0.53079 0.53830 0.58134 0.58199 0.58828 0.59622 0.60871 0.62141 0.63397 0.67081 0.67593 0.70427 0.70838 0.71658 0.72691 0.73442 0.75690 0.78967 0.82248 0.82539 0.83902 0.85314 0.87439 0.88354 0.89541 0.90879 0.91595 0.95486 0.96631 0.97752 1.00270 1.02023 1.05442 1.07421 1.10813 1.12406 1.14377 1.15178 1.16921 1.19762 1.22777 1.26300 1.35153 1.41769 1.46547 1.66072 1.70921 5.85923 5.89440 5.89742 5.90419 5.91110 5.91509 8.65470 8.82535 22.24470 22.31389 22.37148 22.52072 22.52763 22.55908 22.59190 22.62773 22.65112 22.75529 22.81015 31.47692 41.49485 41.51883 217.52928 217.72958 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 Cl O O N C C C C C C C C C C C H H H H H H H H H -0.063291 -0.059540 -0.291653 -0.266153 -0.447338 0.589462 -0.352705 -0.329497 -0.215593 -0.219070 -0.241353 0.274645 -0.379212 0.095093 0.104170 -0.679786 0.305282 0.342440 0.256423 0.233956 0.237192 0.268495 0.255920 0.289946 0.292164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C C C C C -0.063291 -0.059540 -0.291653 -0.266153 -0.104897 0.589462 -0.352705 -0.024214 0.040831 0.014886 -0.004161 0.274645 0.145203 0.095093 0.104170 -0.097676 0.00000 7.05467068e-01 -5.98338914e-01 -1.24549623e-01 2.20273171e+02 -9.89104268e+00 1.46089540e+02 -1.47951925e+01 1.14807723e+01 1.04517545e+02 -4.3429 -3.3777 0.0003 0.0017 0.0024 2.0084 10.1963 13.2577 29.9798 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 10.1171 13.1864 29.9444 59.1188 79.1481 84.7270 114.7741 141.1595 166.8797 209.2894 249.2019 274.6492 279.7761 299.3426 340.8919 379.8416 415.0114 422.1933 439.4262 519.7004 537.9375 608.8693 626.3501 662.0920 676.7741 678.8972 709.0755 732.8922 761.2602 772.4227 828.3351 870.7070 887.0823 891.8573 948.4294 971.5899 991.7117 1000.0074 1014.2145 1043.2804 1127.9014 1143.4397 1164.0135 1174.0046 1194.9855 1244.2938 1244.4521 1248.6609 1308.3902 1344.4590 1375.7301 1431.4143 1431.6006 1437.2996 1456.5053 1519.7679 1580.0154 1615.9780 1671.4628 2276.5028 3016.3108 3053.4632 3088.9389 3125.6543 3143.5731 3160.1541 3177.5054 3188.3802 3495.6551 7.8560 13.1719 4.0791 9.4554 8.0946 6.3154 5.8209 4.9224 5.5629 6.7898 6.6176 4.2746 4.6318 4.9980 4.6562 7.5639 7.6432 8.3932 3.3859 8.8058 3.6065 6.1237 7.4556 6.0476 2.7811 7.1787 3.3195 1.8539 1.2638 4.7872 5.6223 1.3466 6.6257 1.5316 1.3567 3.9502 1.3136 2.9209 6.0612 2.0127 1.6323 1.0871 3.1521 1.0792 3.7453 1.2431 1.5121 1.1288 1.7215 1.2820 6.7176 1.0967 2.5474 1.1145 2.2571 2.5121 5.1676 6.5617 8.5019 11.7323 1.0591 1.0562 1.1025 1.1091 1.0866 1.0918 1.0974 1.0964 1.0760 0.0005 0.0013 0.0022 0.0195 0.0299 0.0267 0.0452 0.0578 0.0913 0.1752 0.2421 0.1900 0.2136 0.2639 0.3188 0.6430 0.7756 0.8815 0.3852 1.4013 0.6149 1.3376 1.7233 1.5620 0.7505 1.9494 0.9834 0.5867 0.4315 1.6828 2.2729 0.6015 3.0719 0.7178 0.7190 2.1970 0.7611 1.7210 3.6734 1.2907 1.2235 0.8374 2.5163 0.8764 3.1511 1.1340 1.3797 1.0369 1.7363 1.3653 7.4909 1.3239 3.0760 1.3565 2.8212 3.4186 7.6009 10.0957 13.9946 35.8236 5.6774 5.8020 6.1982 6.3843 6.3268 6.4239 6.5282 6.5669 7.7468 0.1026 0.8959 3.2363 2.6777 4.2022 1.7597 0.9188 3.4116 2.0267 2.9043 6.9336 3.9899 8.4202 11.2369 26.4654 6.5917 12.8699 9.8622 11.2131 12.9382 5.1128 1.0388 72.4576 20.0377 4.4918 10.8072 23.3795 37.0594 136.2117 12.8110 22.6233 4.0691 9.5446 1.1576 5.2070 204.5096 1.9030 119.0553 154.8185 6.6772 32.3445 0.0465 408.8350 5.0957 46.5165 38.8519 25.9310 6.2036 26.5051 32.5632 89.2857 34.8306 99.3586 8.3524 17.3002 583.9315 20.0505 139.7334 233.9679 5.0508 22.4166 9.2175 1.5479 1.5791 3.9640 11.0138 6.2043 10.2691 69.2098 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.12 -0.04 0.16 0.08 -0.12 -0.15 0.02 0.09 0.13 -0.11 0.10 -0.01 -0.01 0.05 0.06 -0.06 0.03 -0.02 -0.01 -0.01 0.01 -0.15 0.04 -0.13 -0.05 -0.04 -0.07 -0.20 0.02 -0.21 -0.15 -0.02 -0.18 -0.04 0.08 0.05 0.00 0.12 0.14 0.04 0.05 0.10 0.07 -0.02 0.06 0.12 -0.11 0.01 -0.19 0.08 -0.16 0.05 0.04 0.13 -0.01 -0.07 -0.04 -0.27 0.03 -0.30 -0.18 -0.04 -0.24 -0.02 0.13 0.23 -0.02 0.20 0.10 0.14 -0.13 0.04 0.16 -0.17 0.02 -0.20 0.04 -0.09 0.37 0.23 -0.14 -0.02 -0.14 0.12 0.03 -0.11 0.10 -0.05 -0.06 0.05 -0.06 -0.01 0.01 -0.13 0.04 -0.06 -0.01 0.00 0.03 -0.14 0.10 -0.10 -0.02 0.05 -0.02 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