Gaussian 09 GINC-KIMIK2065 CBGUSER 000103819 EM64L-G09RevD.01 29-Jul-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 228.99979999999988 0 1 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7794.inp" -scrdir="/scratch/" chk=000103819.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103819 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 9 12 7 7 8 10 11 10 13 11 9 15 16 12 17 14 13 18 19 20 21 22 23 1.7959 1.7814 1.2642 1.2645 1.4607 1.3585 1.3577 1.3145 1.3724 1.3991 1.5351 1.0952 1.0917 1.5324 1.0961 1.4771 1.3751 1.0918 1.0941 1.0808 1.0916 1.0913 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 8 10 10 3 3 4 5 5 5 9 9 15 1 1 1 8 8 12 5 5 6 5 5 7 2 2 2 9 9 18 6 6 11 10 10 10 21 21 22 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 11 11 13 4 11 11 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 7 13 13 9 18 19 18 19 19 11 20 20 21 22 23 22 23 23 125.5474 126.0022 108.4504 104.7626 120.8715 119.5742 119.5543 113.5448 107.4201 110.0928 108.7858 114.0815 102.0757 108.8535 110.1338 105.0544 115.3955 108.8685 108.0236 111.2926 122.7055 126.0019 124.2468 104.3341 131.4191 113.71 105.1308 106.971 110.5138 111.1329 109.1042 111.1603 120.9114 127.9282 111.6283 114.2099 108.8486 109.6329 106.1892 105.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 1 1 1 8 8 8 17 17 17 5 5 5 6 6 6 5 5 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 9 15 16 9 15 16 6 14 6 14 7 13 7 13 5 14 11 20 5 13 5 13 1 12 17 1 12 17 1 12 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 6 20 6 20 90.118 -30.2055 -140.5856 -89.996 149.6804 39.3003 179.8821 -0.0234 -0.0206 -179.9261 0.0353 -179.9064 179.9375 -0.0043 0.0359 179.9376 -0.039 -179.9996 -179.9342 -0.0095 0.0328 179.9575 172.774 -62.8414 58.7732 -67.6778 56.7068 178.3214 45.53 169.9145 -68.4709 -55.7224 -173.6731 65.0439 -179.4363 62.613 -58.67 58.4953 -59.4554 179.2616 -88.0498 37.0199 155.0604 92.0591 -142.8713 -24.8307 0.0269 179.9841 -179.9089 0.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 5520 LenP2D= 18330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00312 0.00371 0.00580 0.01235 0.01670 0.01864 0.02065 0.02306 0.03157 0.03685 0.04549 0.05049 0.05131 0.05577 0.05686 0.05861 0.07112 0.07624 0.09521 0.09870 0.10203 0.13168 0.15436 0.15865 0.15931 0.16047 0.16075 0.16363 0.16780 0.19957 0.22179 0.22646 0.23172 0.24541 0.24923 0.24999 0.25129 0.26660 0.27095 0.28642 0.29592 0.29665 0.34073 0.34088 0.34225 0.34352 0.34443 0.34603 0.34737 0.34810 0.35101 0.35922 0.37802 0.39923 0.44646 0.46365 0.50268 0.52067 0.59115 0.61797 0.75525 0.77708 RFO step: Lambda=-1.61612664D-07. 1 2 3 0.00157117 0.00000127 0.00000000 0.00000112 0.00000056 0.00000056 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 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.57669 3.54066 2.44275 2.46591 2.80080 2.64105 2.67222 2.57833 2.61589 2.70353 2.93052 2.08343 2.07843 2.87756 2.07782 2.82773 2.65268 2.08356 2.07958 2.05312 2.08892 2.08985 2.07892 2.18688 2.25018 1.84607 1.85315 2.16361 2.04674 2.07284 1.97968 1.87850 1.91035 1.91338 1.88223 1.89852 1.83181 1.91675 1.82656 1.98580 1.93016 1.96131 1.94491 2.17544 2.16260 2.19167 1.86260 2.22870 1.94559 1.83708 1.85343 1.92921 1.95853 1.93506 1.91804 2.14216 2.22298 1.96759 1.95833 1.87833 1.88035 1.88915 1.88757 1.84222 -0.27759 -2.33820 -1.31197 2.85141 0.79080 3.13537 0.01593 0.00396 -3.11548 -0.01329 -3.13415 3.11763 -0.00324 -0.00302 3.11661 0.00086 -3.14044 -3.11035 0.00615 0.03076 -3.13592 -3.12572 -1.02991 1.19680 -1.02556 1.07025 -2.98623 1.03886 3.13468 -0.92180 -1.22666 3.01972 0.84979 3.00934 0.97253 -1.19739 0.79884 -1.23797 2.87530 -1.06254 1.06425 3.13873 2.10390 -2.05250 0.02198 0.00154 -3.14038 -3.11875 0.02252 0.00007 0.00008 -0.00003 0.00001 -0.00005 0.00000 -0.00007 -0.00001 -0.00002 -0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00007 0.00001 0.00001 0.00004 0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00008 0.00001 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00008 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00014 0.00026 0.00004 -0.00006 -0.00006 -0.00005 -0.00001 -0.00003 -0.00008 -0.00001 0.00000 0.00003 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00009 0.00001 -0.00010 0.00028 0.00000 -0.00007 -0.00042 0.00000 0.00020 -0.00019 0.00004 0.00001 0.00005 -0.00008 0.00014 -0.00003 -0.00004 0.00008 -0.00016 0.00006 0.00011 -0.00011 -0.00002 -0.00006 0.00024 -0.00014 0.00008 -0.00006 0.00008 -0.00002 -0.00013 0.00013 -0.00012 0.00000 0.00004 0.00010 0.00015 0.00050 0.00030 -0.00076 -0.00042 -0.00062 -0.00038 -0.00114 0.00036 -0.00040 0.00107 0.00070 0.00029 -0.00008 -0.00049 0.00026 0.00043 0.00016 0.00029 0.00074 0.00032 0.00076 0.00068 0.00063 0.00080 0.00058 0.00053 0.00070 0.00058 0.00053 0.00070 -0.00035 -0.00041 -0.00059 -0.00017 -0.00023 -0.00041 -0.00022 -0.00028 -0.00047 -0.00037 -0.00038 -0.00026 -0.00122 -0.00123 -0.00111 -0.00022 0.00007 -0.00059 -0.00031 0.00004 0.00019 0.00000 0.00002 -0.00014 0.00008 -0.00003 -0.00005 -0.00004 -0.00002 -0.00006 0.00001 0.00004 0.00000 0.00007 0.00005 0.00004 0.00003 0.00003 0.00000 -0.00005 -0.00003 0.00011 0.00012 -0.00013 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00011 0.00001 0.00027 -0.00027 -0.00013 0.00001 0.00004 0.00016 -0.00003 -0.00002 -0.00012 0.00001 0.00021 -0.00021 -0.00005 -0.00003 0.00010 -0.00001 0.00001 -0.00005 -0.00016 0.00022 -0.00003 0.00004 -0.00008 0.00004 -0.00006 0.00009 0.00017 0.00002 -0.00005 -0.00018 -0.00009 -0.00051 -0.00042 -0.00228 -0.00271 -0.00262 -0.00111 -0.00136 0.00066 0.00041 0.00219 0.00131 0.00033 -0.00056 -0.00049 -0.00024 0.00012 0.00002 0.00007 0.00114 -0.00002 0.00105 -0.00015 -0.00012 -0.00033 0.00019 0.00022 0.00001 0.00003 0.00006 -0.00015 -0.00002 0.00007 0.00007 -0.00003 0.00006 0.00005 0.00013 0.00022 0.00021 0.00127 0.00131 0.00125 0.00098 0.00102 0.00096 0.00028 0.00039 -0.00063 -0.00052 -0.00005 0.00027 -0.00003 0.00001 -0.00011 0.00006 -0.00004 -0.00001 0.00000 -0.00016 0.00019 0.00004 -0.00002 -0.00006 0.00001 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00011 -0.00013 -0.00001 0.00001 0.00007 0.00004 -0.00011 0.00029 0.00011 -0.00006 -0.00015 -0.00027 0.00007 -0.00018 0.00008 0.00017 0.00002 -0.00010 0.00002 -0.00002 0.00016 -0.00013 -0.00021 0.00003 0.00021 -0.00012 0.00000 -0.00010 0.00008 0.00009 0.00005 -0.00002 0.00000 0.00002 -0.00019 0.00021 0.00005 0.00002 -0.00001 -0.00008 0.00007 -0.00001 -0.00012 -0.00305 -0.00313 -0.00324 -0.00149 -0.00250 0.00102 0.00002 0.00326 0.00200 0.00062 -0.00064 -0.00099 0.00002 0.00055 0.00018 0.00036 0.00188 0.00030 0.00181 0.00053 0.00051 0.00047 0.00077 0.00075 0.00071 0.00061 0.00059 0.00055 -0.00037 -0.00034 -0.00053 -0.00020 -0.00017 -0.00036 -0.00009 -0.00006 -0.00025 0.00089 0.00093 0.00099 -0.00024 -0.00021 -0.00014 0.00006 0.00046 -0.00122 -0.00083 3.57664 3.54093 2.44272 2.46593 2.80069 2.64112 2.67217 2.57831 2.61589 2.70337 2.93072 2.08347 2.07841 2.87750 2.07783 2.82776 2.65268 2.08351 2.07960 2.05312 2.08890 2.08982 2.07896 2.18699 2.25006 1.84605 1.85316 2.16368 2.04678 2.07273 1.97997 1.87861 1.91029 1.91323 1.88196 1.89859 1.83163 1.91683 1.82673 1.98581 1.93006 1.96133 1.94490 2.17561 2.16247 2.19146 1.86262 2.22891 1.94547 1.83707 1.85333 1.92929 1.95861 1.93511 1.91803 2.14216 2.22300 1.96740 1.95854 1.87838 1.88037 1.88914 1.88749 1.84228 -0.27761 -2.33833 -1.31501 2.84828 0.78756 3.13388 0.01343 0.00498 -3.11547 -0.01003 -3.13215 3.11825 -0.00387 -0.00401 3.11663 0.00141 -3.14025 -3.11000 0.00802 0.03106 -3.13410 -3.12519 -1.02939 1.19727 -1.02480 1.07100 -2.98553 1.03947 3.13527 -0.92126 -1.22703 3.01938 0.84927 3.00914 0.97237 -1.19775 0.79875 -1.23803 2.87504 -1.06165 1.06518 3.13971 2.10366 -2.05271 0.02183 0.00160 -3.13992 -3.11997 0.02169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000026 0.005207 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851392e-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 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 9 12 7 7 8 10 11 10 13 11 9 15 16 12 17 14 13 18 19 20 21 22 23 1.8927 1.8736 1.2926 1.3049 1.4821 1.3976 1.4141 1.3644 1.3843 1.4306 1.5508 1.1025 1.0999 1.5227 1.0995 1.4964 1.4037 1.1026 1.1005 1.0865 1.1054 1.1059 1.1001 -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 = -0.0001|-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 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 8 8 10 10 3 3 4 5 5 5 9 9 15 1 1 1 8 8 12 5 5 6 5 5 7 2 2 2 9 9 18 6 6 11 10 10 10 21 21 22 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 11 11 13 4 11 11 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 7 13 13 9 18 19 18 19 19 11 20 20 21 22 23 22 23 23 125.2992 128.926 105.7717 106.1777 123.9656 117.2695 118.7649 113.4274 107.6302 109.4549 109.6284 107.8437 108.7773 104.9551 109.8218 104.6543 113.7778 110.5898 112.375 111.4354 124.6436 123.908 125.5737 106.7189 127.6953 111.4743 105.2568 106.1939 110.5355 112.2154 110.8705 109.8958 122.7367 127.3676 112.7345 112.2041 107.6202 107.7361 108.2404 108.1497 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 1 1 1 8 8 8 17 17 17 5 5 5 6 6 6 5 5 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 9 15 16 9 15 16 6 14 6 14 7 13 7 13 5 14 11 20 5 13 5 13 1 12 17 1 12 17 1 12 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 6 20 6 105.5512 -15.9048 -133.9693 -75.1701 163.3738 45.3094 179.6437 0.9129 0.2268 -178.504 -0.7614 -179.5738 178.6268 -0.1855 -0.1732 178.5687 0.0491 -179.9337 -178.2101 0.3523 1.7627 -179.6749 -179.0905 -59.0093 68.5714 -58.7604 61.3208 -171.0985 59.5225 179.6037 -52.8155 -70.2827 173.017 48.6896 172.4224 55.722 -68.6054 45.7701 -70.9302 164.7424 -60.8788 60.977 179.8357 120.5446 -117.5996 1.2592 0.088 -179.9303 -178.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.99979999999988 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74383 1.22403 0.97414 1.01138 1.08619 0.92663 1.79417 1.79585 1.79819 0.22784 0.22785 0.22760 0.81651 0.83618 0.86681 0.75594 0.80937 0.83603 0.74382 1.22404 0.97404 1.01149 1.08585 0.92144 1.79171 1.80157 1.79505 0.22811 0.22738 0.22788 0.78450 0.90887 0.82666 0.71114 0.92337 0.77978 1.13271 0.85884 0.98904 0.92701 0.95848 1.31283 1.03484 0.23497 0.40915 0.33126 1.13266 0.85889 0.98257 0.93108 1.09585 1.17356 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4.8293 -110.5017 -106.8757 -93.8395 2.8906 -1.3097 -3.3237 -6.7627 -3.1367 9.8995 2.8906 -1.3097 -3.3237 -182.6553 44.1508 -16.5635 -17.5548 29.2483 -15.4755 -56.7796 7.6971 -12.6981 -7.4015 -3187.8063 -1428.1520 -527.9069 58.1969 -97.8044 111.5283 -59.8782 -73.0482 -29.8968 -804.2712 -603.7042 -310.2212 2.6501 -6.1294 28.6292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99979999999988 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498677 0.000000 6.351571 6.527115 0.000000 4.222950 5.200684 2.293144 0.000000 4.132189 4.747377 3.658130 2.881450 0.000000 6.299742 6.138599 4.224285 4.613958 2.282221 0.000000 5.120253 5.578184 1.292647 1.304906 2.529855 3.671831 0.000000 2.738995 4.241520 4.459986 2.869824 1.482120 3.704808 3.177649 0.000000 1.892702 2.813926 4.858820 3.080864 2.535587 4.607593 3.631988 1.550766 0.000000 5.106596 5.329346 4.543014 4.222240 1.397585 1.364391 3.631706 2.558088 3.555625 0.000000 5.054455 5.335467 2.326438 2.355049 1.414075 2.282372 1.430647 2.613422 3.369987 2.242139 0.000000 2.802798 1.873637 5.639209 4.280199 3.069884 4.579702 4.522117 2.574455 1.522741 3.586366 3.959611 0.000000 6.267641 6.134383 2.881499 3.686692 2.261007 1.384269 2.544240 3.714134 4.509781 2.197773 1.403735 4.755084 0.000000 5.238999 5.580238 6.014694 5.428549 2.563211 2.525585 5.028937 3.104799 4.028884 1.496369 3.694227 3.784926 3.645843 0.000000 2.873754 4.613543 5.458631 3.940597 2.098096 3.963058 4.197919 1.102505 2.183815 2.642587 3.441482 2.838636 4.313032 2.623877 0.000000 2.853817 4.968706 4.276171 2.434170 2.119490 4.329352 3.020852 1.099858 2.158667 3.327697 2.858636 3.494906 4.104616 3.973453 1.790491 0.000000 2.417494 2.915968 4.222928 2.399773 2.875829 4.897059 3.100785 2.193890 1.099535 4.072944 3.245949 2.191443 4.488301 4.833061 3.094467 2.454824 0.000000 3.794119 2.411101 5.185604 4.268863 2.719229 3.766499 4.187826 2.802596 2.170785 2.992456 3.434751 1.102574 3.978312 3.379711 3.158168 3.798933 2.614149 0.000000 2.910834 2.423141 6.557545 5.145438 3.554348 4.935608 5.392650 2.927710 2.190187 3.802590 4.675741 1.100468 5.369672 3.556064 2.759826 3.890904 3.102833 1.814174 0.000000 7.234807 6.910787 2.791185 4.227536 3.319504 2.173298 2.950257 4.741179 5.457247 3.237128 2.236545 5.684525 1.086464 4.631241 5.386900 5.041132 5.298058 4.849985 6.359583 0.000000 4.765307 4.801288 6.465054 5.651390 2.933991 3.271501 5.406339 3.134975 3.663236 2.177047 4.164777 3.095918 4.285354 1.105406 2.584507 4.144664 4.570329 2.808648 2.660104 5.288524 0.000000 5.178878 6.164236 6.417435 5.628834 2.926699 3.250051 5.372828 3.140372 4.285005 2.170919 4.141434 4.314566 4.256553 1.105902 2.398694 3.811694 5.155973 4.141780 3.974998 5.254996 1.785987 0.000000 6.314962 6.353715 6.580449 6.299396 3.423039 2.591989 5.734871 4.167481 5.053802 2.108552 4.327423 4.654757 3.923618 1.100116 3.719764 5.012564 5.810038 4.097491 4.401603 4.760194 1.787023 1.786401 0.000000 0.6529221 0.3460929 0.3013468 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= 168 168 168 169 169 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 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= 5513 LenP2D= 18131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.46D-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= 169 169 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1505.62597489272 -1505.52814502957 0.097829863153 -1505.76960776382 -0.241462734252 -1504.96046670332 0.809141060503 -1505.86310203250 -0.902635329183 -1505.94024221921 -0.077140186712 -1505.94975896768 -0.009516748465 -1505.95102489295 -0.001265925276 -1505.95115458392 -0.000129690966 -1505.95116428800 -0.000009704077 -1505.95121460088 -0.000050312878 -1505.95121312924 0.000001471637 -1505.95121483824 -0.000001709001 -1505.95121488030 -0.000000042060 -1505.95121497000 -0.000000089699 -1505.95121497199 -0.000000001990 -1505.95121497213 -0.000000000137 -1505.95121497212 0.000000000003 -1505.95121497213 -0.000000000003 -1505.95121497 19 1.502067306180e+03 -5.841279708032e+03 1.689733746991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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. 4.88720259e-01 1.63950825e+00 -8.26500507e-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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019442985 -0.017537725 -0.020562922 0.024908429 -0.012220970 0.022097184 -0.036317857 0.000052220 0.019160109 0.035181395 -0.026881771 -0.018741011 0.043882115 -0.023184638 -0.024210107 -0.033950234 0.016591350 0.018894107 -0.011055866 -0.001173003 0.005303123 0.012438401 0.014503406 -0.019742399 -0.017766560 0.003030036 0.023351845 0.035952138 0.012081303 -0.020208568 -0.013186040 0.000042605 0.008378313 -0.019532548 0.011528479 -0.020549369 -0.039676257 0.009960686 0.022250610 -0.004078785 0.017272259 -0.003919919 0.005767523 0.007893787 -0.002250892 0.001492748 -0.009908683 0.008352581 -0.002628127 -0.004277895 0.002893438 -0.007107571 0.002470464 0.001264500 0.001602683 0.001909749 -0.004475916 -0.004001464 -0.001945972 0.001946369 0.007518637 0.001154743 0.003342831 0.004458923 -0.004553784 -0.004236231 -0.003344668 0.003193356 0.001662326 0.043882115 0.016622745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.98015996557 -1505.98018014661 -0.000020181041 -1505.98017996327 0.000000183342 -1505.98017988489 0.000000078378 -1505.98018033315 -0.000000448264 -1505.98018038270 -0.000000049546 -1505.98018038314 -0.000000000436 -1505.98018038315 -0.000000000014 -1505.98018038317 -0.000000000024 -1505.98018038 9 1.500870228313e+03 -5.790012180669e+03 1.665015705262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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 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 -100.711129 -100.707326 -18.813354 -18.812897 -14.232785 -14.116269 -14.032560 -10.019034 -10.015847 -10.000675 -9.993926 -9.988445 -9.971615 -9.942162 -9.189796 -9.185943 -7.015728 -7.012225 -7.001823 -7.001689 -6.997861 -6.997519 -1.124292 -0.993101 -0.966515 -0.869277 -0.822427 -0.788257 -0.774237 -0.724961 -0.714419 -0.665292 -0.643168 -0.591336 -0.577199 -0.540466 -0.517723 -0.495622 -0.481813 -0.466146 -0.463532 -0.458744 -0.445595 -0.427150 -0.417009 -0.408263 -0.392864 -0.388003 -0.382086 -0.366020 -0.363004 -0.296615 -0.282571 -0.280339 -0.277098 -0.275276 -0.270972 -0.267198 -0.258775 -0.255619 -0.250056 -0.151805 -0.067903 -0.055660 -0.039284 -0.015065 0.039920 0.052083 0.057785 0.061796 0.073115 0.085609 0.092119 0.110066 0.116262 0.121883 0.123541 0.142068 0.147326 0.156743 0.159735 0.170316 0.179472 0.201028 0.225766 0.233604 0.237001 0.250531 0.254602 0.268614 0.279931 0.284272 0.294718 0.305491 0.323503 0.333704 0.340261 0.345720 0.357888 0.363676 0.387713 0.393851 0.417590 0.426249 0.444495 0.460214 0.481992 0.499580 0.522663 0.523273 0.561253 0.581448 0.591303 0.608805 0.620043 0.621832 0.645584 0.670862 0.672915 0.688480 0.700689 0.729148 0.731304 0.738475 0.767435 0.780405 0.794475 0.808615 0.830381 0.840394 0.883555 0.911224 0.920681 0.938306 0.944319 0.984309 0.997353 1.035634 1.061231 1.091464 1.116085 1.133271 1.173998 1.195265 1.208244 1.227237 1.302635 1.344463 1.414096 1.478822 1.561150 1.738197 5.862519 5.879987 5.890461 5.895001 5.916109 5.932562 8.663075 8.693849 22.351076 22.391390 22.419608 22.541225 22.583353 22.592712 22.593786 31.318091 31.439950 31.496302 41.440518 41.541127 217.536744 217.576733 137.017044 137.017088 29.116874 29.116835 22.047015 22.045150 22.046737 15.954695 15.956506 15.958375 15.957421 15.957388 15.954111 15.955292 21.398375 21.398411 20.479521 20.479148 20.497576 20.497779 20.497782 20.498286 2.469183 1.821567 2.786876 1.955843 2.063684 1.987609 2.722547 1.849835 2.200193 2.125924 1.905030 1.645096 1.810331 1.572288 2.121582 1.517219 1.853393 1.474809 1.579402 1.639005 1.597382 1.366086 1.391367 1.415807 1.434717 1.236461 1.522652 1.854284 1.595838 1.802901 2.401064 2.331150 2.265681 2.338978 2.337608 2.406961 2.290586 1.571576 2.325187 2.497916 2.364455 2.265497 2.386881 1.982850 2.209996 1.915927 2.396292 1.362124 1.807975 1.304622 1.369373 1.577161 1.662922 1.689314 1.352961 1.353509 1.370443 1.933816 1.563356 1.505683 1.962709 2.128852 1.448629 1.535912 1.854427 1.636855 1.287384 1.785489 1.846311 1.778578 1.542168 1.523239 1.706171 1.731946 2.355123 2.277434 1.831586 2.221408 2.399273 2.075402 2.072559 3.205538 2.221610 2.951503 2.383455 2.930726 2.165322 2.364624 2.555768 2.514643 2.110611 2.580974 2.454694 2.574925 2.329548 2.865275 2.838439 2.944911 2.905658 2.739845 2.871731 2.585570 2.837717 2.758301 2.860289 2.779525 2.569632 2.640351 2.866124 2.973829 2.982959 2.986169 2.762774 2.769201 3.218244 2.883230 3.019501 2.798667 2.672576 2.762836 3.041328 2.760002 2.880035 2.758889 3.352373 3.849427 3.578934 4.138440 4.772792 5.366072 16.527713 16.525448 16.561355 16.522693 16.558011 16.531958 34.765952 34.790973 57.401701 57.410184 57.412463 57.398319 57.379635 57.391255 57.386204 80.067344 80.071278 80.070906 105.851338 105.838453 561.736253 561.782539 1.500870228313D+03 PT1915.900S 2017-07-29T08:03:34.000+02:00 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 Cl Cl O O N N N C C C C C C C H H H H H H H H H 0.041437 0.033290 -0.189123 -0.214247 -0.163486 -0.030024 0.051725 -0.396716 -0.374401 0.193618 0.312480 -0.602053 -0.384511 -0.773070 0.233112 0.319103 0.321202 0.276654 0.273218 0.294232 0.261408 0.237617 0.278536 0.00000 -14.11627 -14.03256 -10.01903 -10.01585 -10.00068 -9.99393 -9.98845 -9.97161 -9.94216 -9.18980 -9.18594 -7.01573 -7.01223 -7.00182 -7.00169 -6.99786 -6.99752 -1.12429 -0.99310 -0.96651 -0.86928 -0.82243 -0.78826 -0.77424 -0.72496 -0.71442 -0.66529 -0.64317 -0.59134 -0.57720 -0.54047 -0.51772 -0.49562 -0.48181 -0.46615 -0.46353 -0.45874 -0.44559 -0.42715 -0.41701 -0.40826 -0.39286 -0.38800 -0.38209 -0.36602 -0.36300 -0.29661 -0.28257 -0.28034 -0.27710 -0.27528 -0.27097 -0.26720 -0.25878 -0.25562 -0.25006 -0.15180 -0.06790 -0.05566 -0.03928 -0.01507 0.03992 0.05208 0.05779 0.06180 0.07311 0.08561 0.09212 0.11007 0.11626 0.12188 0.12354 0.14207 0.14733 0.15674 0.15973 0.17032 0.17947 0.20103 0.22577 0.23360 0.23700 0.25053 0.25460 0.26861 0.27993 0.28427 0.29472 0.30549 0.32350 0.33370 0.34026 0.34572 0.35789 0.36368 0.38771 0.39385 0.41759 0.42625 0.44449 0.46021 0.48199 0.49958 0.52266 0.52327 0.56125 0.58145 0.59130 0.60881 0.62004 0.62183 0.64558 0.67086 0.67292 0.68848 0.70069 0.72915 0.73130 0.73847 0.76743 0.78041 0.79448 0.80861 0.83038 0.84039 0.88356 0.91122 0.92068 0.93831 0.94432 0.98431 0.99735 1.03563 1.06123 1.09146 1.11609 1.13327 1.17400 1.19526 1.20824 1.22724 1.30263 1.34446 1.41410 1.47882 1.56115 1.73820 5.86252 5.87999 5.89046 5.89500 5.91611 5.93256 8.66307 8.69385 22.35108 22.39139 22.41961 22.54123 22.58335 22.59271 22.59379 31.31809 31.43995 31.49630 41.44052 41.54113 217.53674 217.57673 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|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 -100.71113 -100.70733 -18.81335 -18.81290 -14.23278 -14.11627 -14.03256 -10.01903 -10.01585 -10.00068 -9.99393 -9.98845 -9.97161 -9.94216 -9.18980 -9.18594 -7.01573 -7.01223 -7.00182 -7.00169 -6.99786 -6.99752 -1.12429 -0.99310 -0.96651 -0.86928 -0.82243 -0.78826 -0.77424 -0.72496 -0.71442 -0.66529 -0.64317 -0.59134 -0.57720 -0.54047 -0.51772 -0.49562 -0.48181 -0.46615 -0.46353 -0.45874 -0.44559 -0.42715 -0.41701 -0.40826 -0.39286 -0.38800 -0.38209 -0.36602 -0.36300 -0.29661 -0.28257 -0.28034 -0.27710 -0.27528 -0.27097 -0.26720 -0.25878 -0.25562 -0.25006 -0.15180 -0.06790 -0.05566 -0.03928 -0.01507 0.03992 0.05208 0.05779 0.06180 0.07311 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.22402 0.97436 1.01162 1.08642 0.92901 1.79196 1.79960 1.79558 0.22844 0.22786 0.22814 0.78310 0.88006 0.82948 0.74979 0.90703 0.82108 0.74384 1.22402 0.97424 1.01182 1.08720 0.92462 1.79611 1.79906 1.79200 0.22813 0.22785 0.22844 0.83579 0.87377 0.78376 0.83280 0.89184 0.75590 1.13278 0.85880 0.99336 0.93459 0.93449 1.33374 1.01176 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0.19734 0.50660 0.24891 0.50422 0.24920 0.50276 0.21277 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 N N C C C C C C C H H H H H H H H H -0.011399 -0.011181 -0.194730 -0.230376 -0.210114 -0.079980 0.048140 -0.383118 -0.334477 0.242446 0.321680 -0.561756 -0.348137 -0.762303 0.244984 0.304610 0.343687 0.277363 0.273581 0.295530 0.244489 0.246586 0.284477 0.00000 3.83647394e-01 1.79316077e+00 -1.00629116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9751 4.5578 -2.5577 5.3166 -110.3115 -105.6728 -95.6707 4.7094 -1.5633 -2.4127 -6.4265 -1.7878 8.2143 4.7094 -1.5633 -2.4127 -185.2741 53.1964 -31.8856 -20.3563 33.8814 -18.4960 -61.1828 14.0609 -19.7234 -9.0740 -3057.8604 -1438.8391 -750.2016 197.1248 -82.5720 218.6220 19.6182 -60.2201 44.8650 -790.8416 -637.7893 -350.0920 37.3926 4.5601 58.6539 0 -1505.9801804 6.037E-9 4.088E-5 -4.7779472,-1.3291809,6.1071281,3.5013499,-1.1622579,-1.7937564 C01 [X(C7H9Cl2N3O2)] 0.3836474 1.7931608 -1.0062912 @ 0.000045648 -0.000028093 -0.000056522 0.000049539 -0.000047989 0.000051051 0.000018289 0.000020884 -0.000026256 0.000024105 0.000031098 -0.000023971 0.000076961 -0.000008609 0.000147150 0.000042047 -0.000012689 0.000046453 -0.000008212 0.000028776 0.000043938 -0.000045433 0.000008968 0.000036887 -0.000065818 0.000055907 0.000045149 -0.000033864 -0.000039413 -0.000078519 -0.000043118 -0.000063670 -0.000118661 -0.000062920 0.000018134 -0.000102688 0.000007006 0.000037392 0.000007700 -0.000004825 -0.000021673 -0.000004069 -0.000013652 -0.000011648 -0.000030344 -0.000002096 -0.000017764 0.000000764 -0.000007117 -0.000013979 0.000003899 0.000007627 -0.000004225 0.000003791 0.000015213 0.000001005 0.000019639 -0.000000901 0.000008215 0.000002350 -0.000008041 -0.000000915 0.000011795 0.000002898 0.000028916 0.000017696 0.000006664 0.000031371 0.000002770 228.99979999999988 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000103819 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.99979999999988 0 1 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28769.inp" -scrdir="/scratch/" chk=000103819-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 000103819 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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| 0.000168 0.000051 0.017005 0.004992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.1460402151 174 396 174 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 228.99979999999988 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498677 0.000000 6.351571 6.527115 0.000000 4.222951 5.200684 2.293144 0.000000 4.132189 4.747377 3.658130 2.881450 0.000000 6.299742 6.138598 4.224285 4.613958 2.282221 0.000000 5.120253 5.578184 1.292648 1.304905 2.529855 3.671831 0.000000 2.738995 4.241519 4.459986 2.869824 1.482120 3.704808 3.177648 0.000000 1.892702 2.813925 4.858821 3.080865 2.535586 4.607593 3.631988 1.550766 0.000000 5.106597 5.329346 4.543015 4.222240 1.397586 1.364391 3.631706 2.558089 3.555625 0.000000 5.054456 5.335468 2.326438 2.355050 1.414076 2.282371 1.430647 2.613423 3.369988 2.242139 0.000000 2.802798 1.873637 5.639210 4.280200 3.069884 4.579702 4.522117 2.574454 1.522740 3.586366 3.959611 0.000000 6.267642 6.134383 2.881499 3.686693 2.261007 1.384269 2.544241 3.714135 4.509782 2.197773 1.403736 4.755085 0.000000 5.238999 5.580238 6.014693 5.428549 2.563211 2.525584 5.028937 3.104799 4.028884 1.496368 3.694227 3.784926 3.645842 0.000000 2.873754 4.613542 5.458631 3.940597 2.098096 3.963058 4.197918 1.102505 2.183815 2.642587 3.441482 2.838636 4.313032 2.623877 0.000000 2.853817 4.968706 4.276172 2.434170 2.119490 4.329352 3.020852 1.099858 2.158668 3.327698 2.858636 3.494905 4.104616 3.973452 1.790490 0.000000 2.417494 2.915968 4.222928 2.399774 2.875830 4.897059 3.100785 2.193890 1.099536 4.072945 3.245950 2.191443 4.488302 4.833061 3.094467 2.454825 0.000000 3.794119 2.411101 5.185604 4.268863 2.719228 3.766499 4.187826 2.802595 2.170785 2.992456 3.434751 1.102575 3.978312 3.379710 3.158167 3.798932 2.614149 0.000000 2.910834 2.423141 6.557546 5.145439 3.554348 4.935608 5.392650 2.927710 2.190186 3.802591 4.675742 1.100468 5.369673 3.556064 2.759826 3.890904 3.102834 1.814175 0.000000 7.234807 6.910786 2.791186 4.227536 3.319504 2.173297 2.950258 4.741179 5.457248 3.237127 2.236545 5.684525 1.086464 4.631240 5.386899 5.041132 5.298059 4.849985 6.359583 0.000000 4.765308 4.801289 6.465055 5.651391 2.933991 3.271502 5.406340 3.134976 3.663236 2.177047 4.164778 3.095919 4.285355 1.105406 2.584508 4.144664 4.570330 2.808649 2.660105 5.288524 0.000000 5.178879 6.164235 6.417436 5.628835 2.926699 3.250052 5.372829 3.140372 4.285005 2.170919 4.141435 4.314566 4.256553 1.105902 2.398694 3.811694 5.155973 4.141780 3.974998 5.254997 1.785987 0.000000 6.314963 6.353715 6.580449 6.299397 3.423039 2.591990 5.734871 4.167482 5.053802 2.108552 4.327423 4.654758 3.923619 1.100116 3.719764 5.012564 5.810039 4.097491 4.401603 4.760193 1.787023 1.786401 0.000000 C7H9Cl2N3O2 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 0 228.99979999999988 AuxInfo=1/0/N:14,12,13,8,10,9,11,2,1,6,5,7,3,4/E:(13,14)/CRV:3.3,5.3,7.3,10.2,13.1,14.1/rA:23ClClO1O1NN2NCCC3C3CC3CHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s5s6;s5s7;s2s9;s6s11;s10;s8;s8;s9;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6529221 0.3460929 0.3013468 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= 5513 LenP2D= 18131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.46D-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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1505.64868354959 -1505.74415682762 -0.095473278035 -1505.76237903975 -0.018222212125 -1504.66174570667 1.100633333076 -1505.85471868413 -1.192972977459 -1505.96154935270 -0.106830668568 -1505.97599587800 -0.014446525305 -1505.97953541957 -0.003539541563 -1505.98000534720 -0.000469927635 -1505.98003078322 -0.000025436017 -1505.98003324110 -0.000002457878 -1505.98015114783 -0.000117906729 -1505.98015131468 -0.000000166855 -1505.98015114079 0.000000173896 -1505.98015134546 -0.000000204672 -1505.98015138891 -0.000000043452 -1505.98015139235 -0.000000003439 -1505.98015139256 -0.000000000210 -1505.98015139258 -0.000000000027 -1505.98015139256 0.000000000029 -1505.98015139 20 1.500870431863e+03 -5.790012562441e+03 1.665015938970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594526. 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= 9.57D-15 1.39D-09 XBig12= 4.54D+02 1.80D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.57D-15 1.39D-09 XBig12= 4.69D+02 5.88D+00. 69 vectors produced by pass 2 Test12= 9.57D-15 1.39D-09 XBig12= 9.96D-01 1.52D-01. 69 vectors produced by pass 3 Test12= 9.57D-15 1.39D-09 XBig12= 1.15D-03 3.08D-03. 58 vectors produced by pass 4 Test12= 9.57D-15 1.39D-09 XBig12= 2.02D-07 3.53D-05. 11 vectors produced by pass 5 Test12= 9.57D-15 1.39D-09 XBig12= 1.97D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 9.57D-15 1.39D-09 XBig12= 5.73D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.346 -4.255 140.062 -19.655 -3.110 94.984 277.334 -20.301 311.879 -77.819 -0.588 179.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.200S 2017-07-29T08:08:10.000+02:00 -100.71113 -100.70732 -18.81335 -18.81289 -14.23278 -14.11626 -14.03257 -10.01901 -10.01585 -10.00068 -9.99392 -9.98845 -9.97161 -9.94216 -9.18980 -9.18594 -7.01573 -7.01223 -7.00182 -7.00169 -6.99786 -6.99752 -1.12429 -0.99310 -0.96651 -0.86927 -0.82243 -0.78825 -0.77424 -0.72496 -0.71442 -0.66529 -0.64317 -0.59133 -0.57720 -0.54046 -0.51772 -0.49561 -0.48181 -0.46614 -0.46353 -0.45874 -0.44559 -0.42715 -0.41701 -0.40826 -0.39287 -0.38800 -0.38209 -0.36602 -0.36300 -0.29661 -0.28257 -0.28034 -0.27709 -0.27527 -0.27097 -0.26720 -0.25877 -0.25561 -0.25005 -0.15180 -0.06790 -0.05566 -0.03928 -0.01506 0.03993 0.05209 0.05779 0.06181 0.07313 0.08562 0.09214 0.11006 0.11627 0.12191 0.12355 0.14208 0.14733 0.15675 0.15974 0.17032 0.17946 0.20102 0.22578 0.23363 0.23702 0.25059 0.25461 0.26862 0.27991 0.28428 0.29471 0.30553 0.32352 0.33372 0.34028 0.34566 0.35786 0.36367 0.38772 0.39389 0.41760 0.42625 0.44452 0.46022 0.48203 0.49960 0.52269 0.52328 0.56127 0.58146 0.59132 0.60883 0.62006 0.62185 0.64558 0.67086 0.67292 0.68849 0.70072 0.72916 0.73132 0.73847 0.76745 0.78041 0.79448 0.80863 0.83041 0.84044 0.88356 0.91123 0.92069 0.93832 0.94435 0.98439 0.99737 1.03565 1.06123 1.09147 1.11609 1.13327 1.17402 1.19529 1.20822 1.22725 1.30264 1.34454 1.41408 1.47884 1.56116 1.73822 5.86250 5.87997 5.89046 5.89497 5.91612 5.93254 8.66308 8.69385 22.35109 22.39139 22.41961 22.54122 22.58335 22.59272 22.59379 31.31810 31.43996 31.49630 41.44052 41.54113 217.53675 217.57673 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 N N C C C C C C C H H H H H H H H H -0.011392 -0.011160 -0.194768 -0.230397 -0.210241 -0.079899 0.047991 -0.382943 -0.334426 0.242325 0.322118 -0.561863 -0.348211 -0.762276 0.244911 0.304567 0.343663 0.277363 0.273600 0.295530 0.244469 0.246574 0.284465 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 N N C C C C C C C -0.011392 -0.011160 -0.194768 -0.230397 -0.210241 -0.079899 0.047991 0.166534 0.009237 0.242325 0.322118 -0.010901 -0.052681 0.013232 0.00000 -4.04363199e-02 1.96034315e+00 -7.28170883e-01 1.40345650e+02 -4.25509047e+00 1.40062189e+02 -1.96551388e+01 -3.10988370e+00 9.49844171e+01 -0.0022 -0.0019 -0.0013 2.6645 3.2885 9.8000 29.9176 46.4551 62.9509 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 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