Gaussian 09 GINC-KIMIK2124 CBGUSER 000037208 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 225.00779999999986 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31313.inp" -scrdir="/scratch/" chk=000037208.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 000037208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 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 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 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 9 9 6 23 8 6 8 16 9 15 8 10 11 17 12 18 13 19 14 20 14 21 22 1.7855 1.7843 1.4216 0.9722 1.2282 1.4532 1.3856 1.0139 1.5314 1.0963 1.4849 1.3798 1.3798 1.0942 1.3949 1.0858 1.3949 1.0849 1.3949 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 3 3 3 5 5 9 8 8 10 4 4 5 1 1 1 2 2 6 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 8 16 16 5 9 15 9 15 15 10 11 11 5 7 7 2 6 17 6 17 17 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 106.6762 122.706 116.0227 121.0556 108.0763 110.7081 107.6856 112.1183 108.47 109.6504 118.8885 118.8991 122.2124 124.8881 119.3082 115.7954 109.3101 112.0153 106.815 110.6564 107.3212 110.5414 118.8962 122.0252 119.0778 118.8891 123.4272 117.6463 119.9943 120.0175 119.9882 120.0025 120.036 119.9595 120.0054 119.9943 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 8 8 8 16 16 16 6 6 16 16 3 3 3 5 5 5 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 7 7 18 18 7 7 19 19 10 10 20 20 11 11 21 21 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 9 15 3 9 15 3 9 15 4 7 4 7 1 2 17 1 2 17 1 2 17 4 5 4 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 48.0819 171.2303 -68.9099 -146.621 91.0915 -30.1375 38.6687 -83.6189 155.1522 -0.0049 -178.9512 174.4456 -4.5007 -61.5175 60.7336 179.4877 59.26 -178.4889 -59.7347 179.8072 -57.9417 60.8125 -25.985 153.0238 153.9878 -27.0033 179.9893 -0.3406 0.0174 179.6875 -179.9836 -2.2599 -0.0117 177.712 -0.0178 179.9408 -179.6978 0.2608 0.0065 179.4972 -177.8489 1.6417 0.0131 -179.8944 -179.9456 0.147 -0.0074 179.9001 -179.4985 0.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5376 LenP2D= 17557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.46D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00204 0.00436 0.00898 0.01120 0.01812 0.01933 0.02155 0.02157 0.02157 0.02159 0.02197 0.02250 0.02281 0.02348 0.05110 0.05579 0.05802 0.06114 0.07062 0.07948 0.15467 0.15873 0.15993 0.15998 0.16001 0.16067 0.16113 0.16475 0.17555 0.19890 0.21996 0.22020 0.22091 0.23378 0.23635 0.24569 0.25114 0.25381 0.25863 0.27712 0.29972 0.30973 0.34216 0.34389 0.35244 0.35271 0.35279 0.35311 0.35741 0.36784 0.38286 0.42464 0.43341 0.43504 0.45661 0.46508 0.46734 0.48339 0.49022 0.50333 0.52878 0.89597 RFO step: Lambda=-1.13442532D-07. 1 2 3 0.00105102 0.00000147 0.00000000 0.00000143 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.54900 3.50369 2.74814 1.87098 2.40300 2.75826 2.64132 1.93145 2.90013 2.09501 2.84157 2.68177 2.68435 2.07287 2.66332 2.06883 2.66742 2.07268 2.67415 2.06968 2.67268 2.06965 2.07023 1.90116 2.12170 2.04024 2.11958 1.96247 1.88152 1.95748 1.91992 1.85069 1.89084 2.04230 2.15948 2.08134 2.11178 2.13129 2.04005 1.93123 1.93802 1.84319 1.94100 1.86521 1.94162 2.10207 2.06042 2.12069 2.09863 2.11774 2.06636 2.09562 2.09238 2.09519 2.09705 2.09077 2.09534 2.09157 2.09720 2.09440 1.35104 -2.81291 -0.73286 -1.97834 2.20769 0.16676 1.10205 -0.99511 -3.03603 -0.09105 3.06268 3.11452 -0.01493 -1.06798 1.09072 -3.11547 1.07752 -3.04697 -0.96997 3.09322 -1.03127 1.04573 -0.23875 2.89055 2.89042 -0.26346 -3.13918 0.00684 0.01425 -3.12291 -3.13944 -0.03092 -0.01053 3.09800 -0.00646 3.13616 3.13054 -0.01002 -0.00096 3.13393 -3.11045 0.02444 -0.00516 -3.14015 3.13539 0.00040 0.00886 -3.13932 -3.12601 0.00899 0.00003 -0.00011 -0.00011 -0.00004 -0.00011 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00008 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -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 -0.00025 -0.00015 -0.00016 -0.00011 -0.00013 -0.00002 -0.00006 -0.00004 -0.00020 0.00010 0.00014 -0.00009 -0.00006 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00020 -0.00011 0.00001 0.00004 -0.00031 0.00018 0.00010 -0.00010 0.00010 0.00000 -0.00004 0.00004 0.00015 -0.00010 -0.00005 0.00000 0.00002 0.00001 0.00010 0.00004 -0.00017 -0.00001 0.00014 -0.00013 -0.00001 0.00018 -0.00017 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00278 -0.00285 -0.00282 -0.00222 -0.00192 -0.00203 -0.00027 0.00004 -0.00008 0.00043 0.00067 -0.00162 -0.00138 -0.00049 -0.00041 -0.00041 -0.00058 -0.00050 -0.00050 -0.00059 -0.00051 -0.00051 0.00076 0.00052 0.00086 0.00062 -0.00011 -0.00021 -0.00021 -0.00030 0.00001 -0.00012 0.00012 -0.00001 0.00015 0.00016 0.00025 0.00026 0.00003 0.00009 0.00015 0.00021 0.00000 -0.00002 -0.00001 -0.00003 -0.00009 -0.00007 -0.00015 -0.00013 0.00021 -0.00028 -0.00013 0.00003 -0.00005 0.00011 -0.00004 0.00006 0.00022 0.00001 0.00019 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00010 0.00000 0.00010 -0.00011 0.00004 0.00014 -0.00018 0.00006 0.00008 -0.00016 -0.00007 0.00009 -0.00002 -0.00001 0.00005 -0.00004 0.00007 -0.00010 -0.00012 0.00009 0.00010 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00135 -0.00115 -0.00136 0.00020 -0.00004 0.00006 -0.00011 -0.00035 -0.00024 0.00010 0.00005 0.00042 0.00036 -0.00117 -0.00110 -0.00094 -0.00100 -0.00092 -0.00076 -0.00095 -0.00087 -0.00072 0.00084 0.00089 0.00088 0.00094 0.00000 0.00001 -0.00005 -0.00003 -0.00004 0.00014 0.00000 0.00018 0.00004 0.00004 0.00002 0.00003 0.00005 0.00007 -0.00013 -0.00010 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00006 -0.00008 -0.00009 -0.00004 -0.00043 -0.00029 -0.00007 -0.00018 0.00009 -0.00009 0.00002 0.00002 0.00011 0.00033 -0.00009 -0.00007 0.00001 0.00004 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00017 0.00020 -0.00001 -0.00010 0.00009 -0.00018 0.00001 0.00016 -0.00001 -0.00006 -0.00007 0.00005 0.00003 0.00015 -0.00006 -0.00009 0.00006 -0.00008 -0.00011 0.00018 0.00014 -0.00021 0.00001 0.00014 -0.00015 -0.00001 0.00025 -0.00024 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00413 -0.00400 -0.00418 -0.00202 -0.00197 -0.00197 -0.00037 -0.00031 -0.00032 0.00053 0.00072 -0.00120 -0.00101 -0.00167 -0.00151 -0.00135 -0.00158 -0.00142 -0.00126 -0.00154 -0.00138 -0.00122 0.00160 0.00141 0.00174 0.00156 -0.00011 -0.00019 -0.00025 -0.00033 -0.00003 0.00002 0.00012 0.00017 0.00019 0.00021 0.00028 0.00029 0.00008 0.00016 0.00002 0.00011 0.00001 0.00000 -0.00001 -0.00002 -0.00014 -0.00013 -0.00023 -0.00022 3.54896 3.50326 2.74785 1.87091 2.40281 2.75836 2.64122 1.93146 2.90015 2.09512 2.84189 2.68168 2.68428 2.07288 2.66337 2.06882 2.66749 2.07268 2.67417 2.06968 2.67269 2.06965 2.07023 1.90134 2.12190 2.04023 2.11948 1.96256 1.88134 1.95748 1.92008 1.85067 1.89079 2.04223 2.15953 2.08137 2.11193 2.13123 2.03996 1.93129 1.93794 1.84308 1.94118 1.86535 1.94141 2.10208 2.06056 2.12054 2.09862 2.11799 2.06612 2.09562 2.09239 2.09517 2.09706 2.09076 2.09535 2.09153 2.09719 2.09444 1.34691 -2.81691 -0.73703 -1.98037 2.20572 0.16479 1.10168 -0.99542 -3.03635 -0.09052 3.06340 3.11332 -0.01595 -1.06965 1.08921 -3.11682 1.07594 -3.04838 -0.97123 3.09168 -1.03265 1.04451 -0.23716 2.89196 2.89216 -0.26190 -3.13929 0.00665 0.01400 -3.12324 -3.13947 -0.03090 -0.01041 3.09816 -0.00627 3.13637 3.13082 -0.00973 -0.00088 3.13409 -3.11043 0.02455 -0.00515 -3.14016 3.13539 0.00039 0.00872 -3.13945 -3.12624 0.00878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000024 0.004354 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.082660e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 9 9 6 23 8 6 8 16 9 15 8 10 11 17 12 18 13 19 14 20 14 21 22 1.878 1.8541 1.4543 0.9901 1.2716 1.4596 1.3977 1.0221 1.5347 1.1086 1.5037 1.4191 1.4205 1.0969 1.4094 1.0948 1.4115 1.0968 1.4151 1.0952 1.4143 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 8 3 3 3 5 5 9 8 8 10 4 4 5 1 1 1 2 2 6 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 8 16 16 5 9 15 9 15 15 10 11 11 5 7 7 2 6 17 6 17 17 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 108.9286 121.5644 116.8971 121.443 112.4415 107.803 112.1552 110.0036 106.0366 108.3373 117.0151 123.7291 119.252 120.9962 122.1136 116.8864 110.6512 111.0404 105.607 111.2109 106.8686 111.2464 120.4396 118.0532 121.5067 120.2427 121.3376 118.3934 120.07 119.8844 120.0455 120.1521 119.7926 120.0542 119.838 120.1608 120.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 23 8 8 8 16 16 16 6 6 16 16 3 3 3 5 5 5 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 7 7 18 18 7 7 19 19 10 10 20 20 11 11 21 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 9 15 3 9 15 3 9 15 4 7 4 7 1 2 17 1 2 17 1 2 17 4 5 4 5 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 77.4091 -161.168 -41.9896 -113.3507 126.4911 9.5546 63.1427 -57.0154 -173.952 -5.2168 175.4789 178.4489 -0.8554 -61.1906 62.4939 -178.503 61.7372 -174.5783 -55.5752 177.2283 -59.0872 59.9159 -13.6796 165.6163 165.6088 -15.0953 -179.8617 0.3921 0.8166 -178.9296 -179.8766 -1.7713 -0.6032 177.5021 -0.3704 179.6889 179.3669 -0.5739 -0.055 179.5607 -178.2154 1.4004 -0.2958 -179.9175 179.6449 0.0231 0.5077 -179.8699 -179.107 -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 0 225.00779999999986 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911835 0.000000 3.117222 3.078803 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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 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|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 0.74384 1.22403 0.97411 1.01173 1.08725 0.91223 1.80274 1.79102 1.79440 0.22726 0.22810 0.22789 0.92400 0.77646 0.81864 0.94433 0.66667 0.77582 0.74384 1.22402 0.97429 1.01132 1.08982 0.91121 1.78311 1.80234 1.80259 0.22882 0.22715 0.22707 0.67508 0.92072 0.92432 0.51651 0.91789 0.92893 1.13229 0.85949 0.94572 0.89801 1.20746 1.13804 1.12183 0.41705 0.35307 0.30729 1.13244 0.85924 0.97010 0.84553 1.31787 1.06302 1.02706 0.43397 0.21507 0.36870 1.15914 0.83111 0.82365 0.70365 0.95572 0.99800 1.17806 0.12043 0.18214 0.47474 1.17441 0.81416 0.75028 0.48299 0.78231 0.87085 0.89577 0.04917 0.08208 0.11207 1.17427 0.81384 0.75854 0.40749 0.90601 0.92734 0.81885 -0.04767 -0.20030 0.14287 1.17445 0.81396 0.79379 0.20500 0.91613 0.86199 0.75062 0.09771 0.06677 0.16715 1.17447 0.81385 0.72731 0.87247 0.80504 0.88586 0.88368 0.12187 0.22067 0.15850 1.17434 0.81399 0.75515 0.54230 0.91413 0.94468 0.77855 0.05640 0.19072 0.19437 1.17431 0.81400 0.75123 0.53431 0.92845 0.91876 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AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069319 0.000000 3.113191 3.117256 0.000000 5.282323 5.164966 3.818794 0.000000 3.164089 4.111546 2.421965 2.324058 0.000000 2.819911 2.802104 1.454255 2.822799 1.459610 0.000000 5.328042 6.477873 4.672693 2.431264 2.472982 3.840123 0.000000 4.512663 5.123806 3.469392 1.271611 1.397725 2.493980 1.503693 0.000000 1.878048 1.854072 2.415543 3.969580 2.453213 1.534683 4.801420 3.594253 0.000000 6.625680 7.520926 5.893239 2.844102 3.733156 4.979540 1.419132 2.492711 5.929885 0.000000 5.231225 6.992163 4.981505 3.719180 2.942580 4.386712 1.420497 2.578953 5.210753 2.449871 0.000000 7.624236 8.815119 7.100016 4.249718 4.915314 6.255188 2.454967 3.802299 7.147262 1.409370 2.827447 0.000000 6.452753 8.371209 6.364869 4.879140 4.347137 5.796177 2.455611 3.860101 6.565717 2.824989 1.411537 2.448350 0.000000 7.551841 9.193498 7.304537 5.094696 5.164606 6.600963 2.837404 4.339364 7.422758 2.446928 2.449140 1.415101 1.414322 0.000000 3.795615 2.958116 2.135397 2.297516 2.062417 1.108631 4.002681 2.507695 2.157515 4.899066 4.854257 6.268143 6.234610 6.839205 0.000000 2.771409 4.502140 2.768882 3.245753 1.022077 2.127176 2.652760 2.118658 2.732564 4.035904 2.599538 5.014250 3.953402 4.983857 2.977044 0.000000 2.416352 2.412696 3.382573 3.887488 2.693153 2.185989 4.685536 3.570998 1.096914 5.662394 5.204265 6.855528 6.485442 7.213255 2.505364 3.007971 0.000000 6.982104 7.431076 6.033931 2.476737 4.011287 5.038174 2.161896 2.643538 6.005950 1.094777 3.430872 2.190330 3.919412 3.449058 4.716660 4.541456 5.677463 0.000000 4.477138 6.518007 4.401831 4.086693 2.670969 4.011381 2.200321 2.843444 4.747406 3.454599 1.096816 3.923566 2.160520 3.431267 4.697102 2.019687 4.907683 4.348290 0.000000 8.622149 9.651719 8.037944 4.897345 5.869899 7.149621 3.445714 4.665956 8.040194 2.173485 3.922674 1.095229 3.441494 2.180373 7.047413 6.046321 7.681552 2.527269 5.018730 0.000000 6.714688 8.923509 6.856458 5.846302 5.011215 6.425995 3.446310 4.749176 7.106760 3.920148 2.174429 3.441624 1.095209 2.179749 6.994133 4.435205 7.090595 5.014496 2.477418 4.347763 0.000000 8.507777 10.259188 8.356613 6.165040 6.238197 7.681618 3.932920 5.434717 8.471620 3.439970 3.441013 2.181850 2.179423 1.095518 7.934515 6.001144 8.242658 4.358750 4.330492 2.513889 2.510598 0.000000 4.079043 3.847733 0.990081 3.636544 2.754519 2.007300 4.651158 3.466482 3.262065 5.768285 5.059233 6.979305 6.406247 7.256359 2.305079 3.241131 4.133312 5.846195 4.589868 7.870518 6.948986 8.303149 0.000000 1.2038325 0.2278523 0.2058440 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5322 LenP2D= 17316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.55382278930 -1472.38685151977 0.166971269525 -1472.67568087030 -0.288829350530 -1472.73787197793 -0.062191107628 -1472.79240687968 -0.054534901746 -1472.79499407995 -0.002587200273 -1472.79522974465 -0.000235664698 -1472.79531172659 -0.000081981946 -1472.79531432359 -0.000002596998 -1472.79541815591 -0.000103832323 -1472.79541810969 0.000000046223 -1472.79541842695 -0.000000317255 -1472.79541864075 -0.000000213801 -1472.79541870037 -0.000000059623 -1472.79541870356 -0.000000003193 -1472.79541870391 -0.000000000345 -1472.79541870389 0.000000000020 -1472.79541870 17 1.468634232765e+03 -5.603224454667e+03 1.598867382176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63744150e+00 8.02346576e-01 2.47729569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006961849 0.027673104 -0.022059272 0.031144979 -0.011251181 0.008812025 0.019795836 0.017450965 -0.008670674 0.026007525 -0.054601880 0.009952098 0.003510992 -0.005495795 0.002157299 -0.006917488 -0.007321274 0.004573654 0.033991980 0.001843591 0.006024028 -0.019104523 0.032952519 -0.009279448 -0.014806049 -0.012516272 0.009619017 -0.016075428 -0.016877654 -0.009714575 -0.014844333 0.023476969 0.003116162 -0.006934437 -0.008488753 -0.004610722 -0.004117194 0.013015704 0.003455552 -0.012231335 0.004640983 -0.002486670 -0.002605092 -0.014205947 -0.004115089 -0.001033246 0.004950340 -0.007313641 -0.003037506 -0.002507268 0.002126492 0.006357160 -0.004168523 0.001603651 0.006269089 0.002367090 0.003458179 -0.004082070 -0.003950253 -0.002712464 -0.002169098 0.005887133 0.001489398 -0.006081133 0.002117069 -0.001179304 -0.006076780 0.005009334 0.015754305 0.054601880 0.013823749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.81672466701 -1472.81678275918 -0.000058092165 -1472.81678271812 0.000000041060 -1472.81678305117 -0.000000333058 -1472.81678315035 -0.000000099177 -1472.81678317788 -0.000000027525 -1472.81678317867 -0.000000000796 -1472.81678317875 -0.000000000077 -1472.81678317877 -0.000000000016 -1472.81678318 9 1.467595564045e+03 -5.549330243643e+03 1.572635788451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713791 -100.711651 -18.786360 -18.753646 -14.048444 -10.028314 -10.025131 -10.022637 -9.940224 -9.935173 -9.929703 -9.929069 -9.926032 -9.924595 -9.192443 -9.190359 -7.018527 -7.016730 -7.004913 -7.003733 -7.002534 -7.001574 -0.977656 -0.958721 -0.863425 -0.820591 -0.798589 -0.753475 -0.715565 -0.697028 -0.678859 -0.601216 -0.571893 -0.564085 -0.556203 -0.524141 -0.491118 -0.461644 -0.449726 -0.432406 -0.422932 -0.412595 -0.406015 -0.394537 -0.388645 -0.381114 -0.368099 -0.339355 -0.332459 -0.320627 -0.316103 -0.291815 -0.283752 -0.271938 -0.269378 -0.262887 -0.250233 -0.246069 -0.239941 -0.224178 -0.093398 -0.064607 -0.058385 -0.032293 -0.005189 0.029993 0.046498 0.088048 0.092185 0.098040 0.108478 0.114734 0.125151 0.140540 0.145607 0.153455 0.156706 0.163759 0.191736 0.203343 0.208668 0.240058 0.244888 0.252496 0.264740 0.270784 0.273881 0.282793 0.312512 0.319143 0.325249 0.331085 0.342423 0.345616 0.356534 0.362861 0.366345 0.373031 0.384544 0.388169 0.391348 0.400422 0.426904 0.444518 0.449586 0.464084 0.469504 0.481190 0.513592 0.554849 0.566515 0.583406 0.591555 0.604804 0.609075 0.622427 0.646273 0.650985 0.669661 0.697083 0.704387 0.707113 0.727372 0.740227 0.751097 0.789727 0.801606 0.835407 0.847907 0.856311 0.882091 0.890908 0.917915 0.918813 0.946459 0.954861 0.980888 1.007396 1.012297 1.036517 1.072751 1.102615 1.122382 1.169778 1.183512 1.228489 1.260656 1.298466 1.425172 1.463978 1.640485 1.679843 5.869556 5.881981 5.884976 5.896655 5.909172 5.913809 8.626428 8.702816 22.259637 22.429173 22.476412 22.534017 22.549368 22.570978 22.642923 22.658829 22.754520 31.477640 41.473510 41.542054 217.503700 217.580805 137.017040 137.016992 29.117860 29.117615 22.044457 15.958417 15.957198 15.960607 15.953923 15.954872 15.956085 15.955836 15.955702 15.954555 21.398332 21.398286 20.479246 20.478723 20.496947 20.498695 20.497401 20.498690 2.324525 2.572384 2.220639 2.360139 1.528226 3.151978 1.720105 1.622404 2.056515 1.851141 1.686522 1.593469 1.554888 1.490468 1.279750 1.532227 1.504505 1.502601 1.428941 1.714733 1.455904 1.208672 2.006775 1.516035 2.153166 1.188859 1.478606 1.480040 2.088594 2.279967 2.305673 2.395731 2.410598 2.299360 1.281586 1.328018 2.160430 2.396124 1.760450 2.687850 1.430604 2.524233 1.957442 1.495626 1.442163 1.644638 1.365863 1.584263 1.775128 1.164549 1.289763 1.765988 1.824655 1.475887 2.128557 1.597620 1.486809 1.152596 1.534738 1.286770 1.567860 1.722815 1.480082 1.633859 1.483876 1.515103 1.464138 1.723917 1.850501 1.697060 1.749460 1.819585 1.749690 2.157602 1.605667 1.885867 1.749842 1.723032 2.080987 2.050340 2.392075 1.998854 2.203249 2.028566 2.020625 1.751536 2.722621 2.444851 2.901621 2.497003 2.377346 3.419414 2.472072 2.780365 2.070749 2.560654 2.680393 2.993711 2.861289 3.005757 3.124016 2.572862 2.877150 2.712582 2.507330 3.054085 2.720273 2.958581 2.970748 3.023009 2.924688 3.020688 3.440289 2.961509 3.108139 2.923786 2.970002 2.962973 2.840214 2.866640 2.707832 2.837658 2.699415 2.893423 2.771195 2.749373 3.832893 2.919151 4.839514 5.158020 16.524083 16.545171 16.520630 16.526942 16.536980 16.563518 34.770403 34.778839 57.410846 57.408245 57.407794 57.405982 57.382603 57.400037 57.390604 57.396223 57.381113 80.074938 105.851400 105.844629 561.705927 561.788879 1.467595564045D+03 PT1418S Thu May 4 13:52:31 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 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.069494 0.090995 -0.380242 -0.232997 -0.426640 -0.014069 0.298771 0.152425 -0.663726 -0.364628 -0.381526 -0.223987 -0.246424 -0.230247 0.277792 0.339158 0.360478 0.277348 0.225209 0.241079 0.237706 0.240787 0.353243 0.00000 -10.02831 -10.02513 -10.02264 -9.94022 -9.93517 -9.92970 -9.92907 -9.92603 -9.92460 -9.19244 -9.19036 -7.01853 -7.01673 -7.00491 -7.00373 -7.00253 -7.00157 -0.97766 -0.95872 -0.86343 -0.82059 -0.79859 -0.75348 -0.71556 -0.69703 -0.67886 -0.60122 -0.57189 -0.56408 -0.55620 -0.52414 -0.49112 -0.46164 -0.44973 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22.25964 22.42917 22.47641 22.53402 22.54937 22.57098 22.64292 22.65883 22.75452 31.47764 41.47351 41.54205 217.50370 217.58080 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71379 -100.71165 -18.78636 -18.75365 -14.04844 -10.02831 -10.02513 -10.02264 -9.94022 -9.93517 -9.92970 -9.92907 -9.92603 -9.92460 -9.19244 -9.19036 -7.01853 -7.01673 -7.00491 -7.00373 -7.00253 -7.00157 -0.97766 -0.95872 -0.86343 -0.82059 -0.79859 -0.75348 -0.71556 -0.69703 -0.67886 -0.60122 -0.57189 -0.56408 -0.55620 -0.52414 -0.49112 -0.46164 -0.44973 -0.43241 -0.42293 -0.41260 -0.40601 -0.39454 -0.38865 -0.38111 -0.36810 -0.33935 -0.33246 -0.32063 -0.31610 -0.29182 -0.28375 -0.27194 -0.26938 -0.26289 -0.25023 -0.24607 -0.23994 -0.22418 -0.09340 -0.06461 -0.05838 -0.03229 -0.00519 0.02999 0.04650 0.08805 0.09218 0.09804 0.10848 0.11473 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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 H 1S|2S|16 H 1S|2S|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 0.74385 1.22400 0.97442 1.01177 1.08868 0.92045 1.80213 1.78266 1.80215 0.22747 0.22926 0.22751 0.91389 0.66379 0.91432 0.95523 0.55443 0.94879 0.74386 1.22399 0.97454 1.01138 1.09225 0.91628 1.78365 1.80020 1.80308 0.22906 0.22760 0.22724 0.67787 0.89004 0.92832 0.57659 0.89886 0.94665 1.13237 0.85944 0.94938 0.90585 1.26890 1.20794 0.96199 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0.24890 0.51510 0.25067 0.51495 0.24871 0.48471 0.15194 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 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.015184 0.048510 -0.383176 -0.278642 -0.382453 -0.050025 0.271992 0.186439 -0.575806 -0.342880 -0.336438 -0.220254 -0.237767 -0.222454 0.284504 0.326122 0.338097 0.277255 0.211725 0.236150 0.234230 0.236339 0.363349 0.00000 -1.60720532e+00 3.88339341e-01 -1.46047345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0851 0.9871 -0.3712 4.2190 -98.1314 -97.2355 -94.1352 -7.1618 2.7110 1.4451 -1.6307 -0.7348 2.3655 -7.1618 2.7110 1.4451 -303.0353 -29.1905 37.3846 -81.8761 -41.5718 -3.4931 -36.7253 -19.2317 -2.4257 -1.1684 -5486.0440 -805.4931 -331.7713 -223.0749 133.0186 -143.5312 100.5590 100.9429 103.5846 -1024.6430 -1017.0911 -217.6481 16.8651 24.9723 -56.8303 0 -1472.8167832 7.109E-9 4.971E-5 -1.2123766,-0.5463022,1.7586788,-5.3246104,2.0155694,1.0744021 C01 [X(C9H9Cl2N1O2)] -1.6072053 0.3883393 -0.1460473 @ -0.000019610 0.000030757 -0.000005894 -0.000097909 0.000041605 -0.000018886 -0.000035301 -0.000106268 -0.000066239 -0.000040220 0.000092173 -0.000062600 -0.000048753 -0.000028028 -0.000001666 0.000041911 0.000107873 0.000070531 -0.000120258 0.000046022 -0.000025369 0.000142332 -0.000105453 0.000077996 0.000152420 -0.000090058 0.000043735 0.000060566 0.000017816 0.000012211 0.000061933 -0.000056261 0.000005174 -0.000010654 -0.000007441 -0.000002416 -0.000022791 0.000012526 0.000008706 -0.000007566 0.000012272 -0.000001551 -0.000003102 -0.000033431 -0.000006954 -0.000012953 0.000005128 0.000002298 -0.000023060 0.000013800 -0.000002049 -0.000015727 -0.000002067 -0.000017562 -0.000015417 0.000018574 0.000001232 -0.000003133 0.000003277 0.000001591 0.000004089 0.000003119 0.000004382 -0.000001654 0.000000918 0.000007705 0.000014857 0.000023149 -0.000024373 225.00779999999986 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037208 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.00779999999986 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32525.inp" -scrdir="/scratch/" chk=000037208-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 000037208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 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 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 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 (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 0.000060 0.112852 0.035335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.606605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.2820638366 174 396 174 60 60 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 23 23 23 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 0 225.00779999999986 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069319 0.000000 3.113192 3.117256 0.000000 5.282323 5.164966 3.818794 0.000000 3.164089 4.111547 2.421966 2.324057 0.000000 2.819912 2.802104 1.454256 2.822799 1.459610 0.000000 5.328042 6.477873 4.672693 2.431264 2.472982 3.840123 0.000000 4.512664 5.123806 3.469393 1.271611 1.397725 2.493980 1.503692 0.000000 1.878049 1.854071 2.415544 3.969580 2.453213 1.534684 4.801420 3.594254 0.000000 6.625681 7.520926 5.893240 2.844102 3.733156 4.979540 1.419133 2.492711 5.929885 0.000000 5.231225 6.992163 4.981505 3.719179 2.942579 4.386712 1.420497 2.578952 5.210753 2.449871 0.000000 7.624237 8.815119 7.100016 4.249719 4.915314 6.255188 2.454967 3.802299 7.147263 1.409370 2.827447 0.000000 6.452753 8.371209 6.364870 4.879140 4.347138 5.796177 2.455611 3.860101 6.565718 2.824990 1.411537 2.448350 0.000000 7.551841 9.193498 7.304538 5.094696 5.164606 6.600963 2.837404 4.339363 7.422759 2.446929 2.449140 1.415101 1.414322 0.000000 3.795615 2.958116 2.135397 2.297516 2.062417 1.108631 4.002681 2.507696 2.157514 4.899066 4.854256 6.268143 6.234610 6.839205 0.000000 2.771409 4.502141 2.768883 3.245753 1.022077 2.127177 2.652759 2.118658 2.732565 4.035904 2.599537 5.014249 3.953402 4.983856 2.977044 0.000000 2.416352 2.412696 3.382574 3.887489 2.693153 2.185989 4.685536 3.570998 1.096914 5.662394 5.204265 6.855529 6.485442 7.213255 2.505364 3.007971 0.000000 6.982104 7.431077 6.033931 2.476738 4.011287 5.038174 2.161896 2.643537 6.005950 1.094777 3.430871 2.190330 3.919412 3.449059 4.716660 4.541455 5.677464 0.000000 4.477138 6.518008 4.401832 4.086692 2.670970 4.011381 2.200321 2.843444 4.747407 3.454599 1.096816 3.923566 2.160520 3.431267 4.697102 2.019687 4.907683 4.348290 0.000000 8.622149 9.651719 8.037944 4.897345 5.869898 7.149621 3.445714 4.665955 8.040195 2.173485 3.922673 1.095228 3.441494 2.180373 7.047413 6.046320 7.681552 2.527269 5.018730 0.000000 6.714688 8.923509 6.856458 5.846302 5.011215 6.425995 3.446309 4.749176 7.106760 3.920148 2.174430 3.441624 1.095209 2.179748 6.994133 4.435205 7.090595 5.014496 2.477417 4.347763 0.000000 8.507776 10.259188 8.356613 6.165039 6.238197 7.681618 3.932920 5.434716 8.471621 3.439969 3.441014 2.181850 2.179423 1.095518 7.934515 6.001143 8.242658 4.358750 4.330491 2.513888 2.510598 0.000000 4.079043 3.847734 0.990082 3.636543 2.754520 2.007300 4.651157 3.466482 3.262065 5.768285 5.059232 6.979305 6.406246 7.256359 2.305079 3.241131 4.133312 5.846194 4.589868 7.870517 6.948986 8.303148 0.000000 C9H9Cl2NO2 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 0 225.00779999999986 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,6,1,2,5,4,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.1/rA:23ClClOO1NCC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;;s4s5s7;s1s2s6;s7;s7;s10;s11;s12s13;s6;s5;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2038323 0.2278523 0.2058440 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= 6105 NPrTT= 30209 LenC2= 5322 LenP2D= 17316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.58430252051 -1471.90709146232 0.677211058188 -1472.48519439320 -0.578102930879 -1472.78153795322 -0.296343560024 -1472.80313310864 -0.021595155421 -1472.81341579648 -0.010282687836 -1472.81543603584 -0.002020239357 -1472.81642552571 -0.000989489872 -1472.81665880815 -0.000233282444 -1472.81669043982 -0.000031631670 -1472.81669598879 -0.000005548972 -1472.81680684406 -0.000110855271 -1472.81680690924 -0.000000065176 -1472.81680680749 0.000000101751 -1472.81680714187 -0.000000334383 -1472.81680718260 -0.000000040732 -1472.81680718366 -0.000000001052 -1472.81680718371 -0.000000000057 -1472.81680718371 -0.000000000001 -1472.81680718 19 1.467595426920e+03 -5.549329715487e+03 1.572635417546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699669. IVT= 112144 IEndB= 112144 NGot= 4160749568 MDV= 4044729500 LenX= 4044729500 LenY= 4044698783 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 3.13D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 9.40D+01 2.02D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 4.87D-01 9.55D-02. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 3.84D-04 2.99D-03. 60 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 9.15D-08 3.03D-05. 8 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 7.01D-12 3.65D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 1.03D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.459 -11.456 131.981 10.958 10.599 70.506 299.134 -23.090 292.439 28.341 35.487 110.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.700S Thu May 4 13:54:15 2017 -100.71380 -100.71167 -18.78635 -18.75364 -14.04844 -10.02832 -10.02512 -10.02264 -9.94023 -9.93518 -9.92971 -9.92907 -9.92604 -9.92460 -9.19245 -9.19037 -7.01853 -7.01674 -7.00492 -7.00374 -7.00255 -7.00159 -0.97765 -0.95872 -0.86342 -0.82059 -0.79859 -0.75348 -0.71557 -0.69703 -0.67886 -0.60122 -0.57189 -0.56409 -0.55620 -0.52414 -0.49111 -0.46164 -0.44973 -0.43241 -0.42294 -0.41260 -0.40602 -0.39454 -0.38865 -0.38111 -0.36810 -0.33936 -0.33246 -0.32063 -0.31610 -0.29182 -0.28376 -0.27194 -0.26939 -0.26289 -0.25024 -0.24607 -0.23994 -0.22417 -0.09340 -0.06461 -0.05839 -0.03230 -0.00519 0.03000 0.04650 0.08805 0.09218 0.09804 0.10849 0.11473 0.12515 0.14054 0.14560 0.15345 0.15671 0.16376 0.19173 0.20333 0.20867 0.24006 0.24489 0.25249 0.26473 0.27081 0.27386 0.28279 0.31251 0.31914 0.32524 0.33109 0.34243 0.34562 0.35653 0.36286 0.36633 0.37300 0.38453 0.38815 0.39135 0.40043 0.42689 0.44452 0.44960 0.46408 0.46951 0.48121 0.51359 0.55484 0.56651 0.58340 0.59156 0.60480 0.60907 0.62243 0.64632 0.65100 0.66966 0.69707 0.70440 0.70710 0.72737 0.74024 0.75110 0.78973 0.80162 0.83541 0.84790 0.85632 0.88208 0.89091 0.91792 0.91883 0.94645 0.95484 0.98089 1.00738 1.01231 1.03653 1.07274 1.10260 1.12236 1.16982 1.18351 1.22850 1.26065 1.29846 1.42522 1.46399 1.64048 1.67984 5.86954 5.88197 5.88495 5.89666 5.90917 5.91380 8.62642 8.70281 22.25963 22.42917 22.47641 22.53402 22.54937 22.57097 22.64292 22.65883 22.75452 31.47765 41.47351 41.54206 217.50369 217.58079 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 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.015143 0.048550 -0.383181 -0.278701 -0.382529 -0.050076 0.271898 0.186587 -0.575794 -0.342865 -0.336391 -0.220210 -0.237787 -0.222462 0.284529 0.326143 0.338078 0.277269 0.211716 0.236138 0.234249 0.236348 0.363347 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 Cl Cl O O N C C C C C C C C C 0.015143 0.048550 -0.019834 -0.278701 -0.056386 0.234453 0.271898 0.186587 -0.237717 -0.065597 -0.124675 0.015928 -0.003537 0.013887 0.00000 -1.58096216e+00 5.05537731e-01 -3.07419549e-03 1.87459201e+02 -1.14562810e+01 1.31980643e+02 1.09576645e+01 1.05989135e+01 7.05063766e+01 -4.3269 -0.0016 -0.0012 0.0011 1.9464 10.6270 21.7631 39.5503 43.0660 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 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