Gaussian 09 GINC-KIMIK2020 CBGUSER 000255005 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.04999999999984 0 1 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25896.inp" -scrdir="/scratch/" chk=000255005.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 18 19 15 18 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 17 23 19 24 1.7061 1.7194 1.1982 1.2199 1.218 1.4817 1.4813 1.4302 1.3846 1.4299 1.3807 1.5099 1.3778 1.5037 1.3805 1.4075 1.0897 1.4166 1.0979 1.4145 1.0894 1.4125 1.3984 1.0983 1.3893 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 1 1 10 6 6 13 12 12 16 2 2 14 15 15 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 10 19 19 13 17 17 16 23 23 14 19 19 18 24 24 125.2384 117.2552 117.5064 108.4115 130.6044 120.9841 108.0022 130.9388 121.0589 109.5612 121.2922 129.1466 110.0167 120.2911 129.6922 128.1318 127.8597 104.0084 118.2788 121.555 120.1662 117.1763 122.2097 120.6141 117.1142 122.2751 120.6107 120.2355 119.9382 119.8263 118.8162 119.1611 122.0227 120.2459 120.1356 119.6184 117.9458 118.9014 123.1528 118.5565 120.1908 121.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 1 1 10 10 6 6 13 13 2 2 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 1 19 1 19 16 23 16 23 6 17 6 17 2 19 2 19 18 24 18 24 12 23 12 23 15 24 15 24 179.9861 -0.0146 -0.017 179.9823 0.0007 -179.9878 179.9879 -0.0006 -0.0245 179.9856 179.9869 -0.003 -179.9855 0.0092 0.0003 179.995 0.0235 -179.9875 -179.9866 0.0024 179.9863 -0.0078 -0.0009 -179.995 179.9505 0.0371 -0.0606 -179.9739 0.0035 179.9947 -179.9843 0.0069 -179.9505 -0.0369 0.0618 179.9755 -179.9942 -0.0019 -0.0076 179.9846 0.0017 179.9971 -179.9931 0.0023 179.9978 -0.0015 0.0065 -179.9928 -179.9968 -0.0009 -0.0026 179.9933 179.9924 -0.0062 0.0001 -179.9985 179.9996 0.0042 -0.0012 -179.9965 179.9971 -0.0043 0.0013 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 8778 NPrTT= 44963 LenC2= 7391 LenP2D= 24276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.74D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.00882 0.01425 0.01572 0.01620 0.01673 0.01713 0.01796 0.02003 0.02008 0.02048 0.02068 0.02082 0.02132 0.02135 0.02167 0.02186 0.02196 0.02209 0.04378 0.09729 0.15194 0.15985 0.16000 0.16007 0.16018 0.17177 0.20696 0.22513 0.23583 0.24565 0.24666 0.24937 0.25000 0.25000 0.25000 0.25002 0.25035 0.25452 0.26402 0.27227 0.29702 0.30840 0.31809 0.33870 0.33926 0.34052 0.34397 0.34540 0.34854 0.34943 0.36432 0.38806 0.40999 0.41214 0.42962 0.44107 0.44909 0.46161 0.47241 0.47545 0.48308 0.49713 0.71440 0.95866 1.02575 RFO step: Lambda=-2.25103214D-06. 1 2 0.00050598 0.00000039 0.00000288 0.00000287 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.41271 3.42649 2.37559 2.44099 2.43831 2.80701 2.80368 2.69448 2.65926 2.70878 2.65154 2.85108 2.64299 2.84913 2.65011 2.67230 2.06799 2.67622 2.06575 2.67410 2.06510 2.67691 2.67307 2.06595 2.66188 2.06446 2.16820 2.05858 2.05640 1.89195 2.28924 2.10200 1.89521 2.26338 2.12460 1.90759 2.12939 2.24621 1.90009 2.07972 2.30337 2.21056 2.24268 1.82994 2.06990 2.12213 2.09115 2.03474 2.13497 2.11348 2.04273 2.13616 2.10430 2.12175 2.05631 2.10512 2.07367 2.06840 2.14112 2.08923 2.12267 2.07128 2.06929 2.06594 2.14795 2.06625 2.10647 2.11047 3.14098 -0.00064 0.00068 -3.14094 0.00001 -3.14134 3.14136 0.00001 -0.00050 3.14128 3.14131 -0.00009 -3.14129 0.00021 0.00003 3.14154 0.00047 -3.14124 -3.14134 0.00014 3.14126 -0.00022 -0.00006 -3.14155 3.14008 0.00076 -0.00172 -3.14104 0.00009 3.14156 -3.14128 0.00019 -3.14001 -0.00075 0.00172 3.14098 3.14158 -0.00012 -0.00016 3.14133 0.00003 3.14158 -3.14148 0.00007 3.14154 -0.00002 0.00006 -3.14150 -3.14156 -0.00004 -0.00007 3.14145 3.14152 -0.00005 0.00002 -3.14154 3.14159 0.00004 -0.00004 -3.14159 3.14158 -0.00004 0.00006 -3.14156 -0.00022 -0.00018 -0.00039 -0.00026 -0.00025 0.00010 -0.00002 0.00001 0.00010 -0.00003 -0.00004 0.00019 -0.00006 0.00024 0.00020 0.00007 0.00002 0.00003 0.00005 0.00022 0.00007 0.00014 -0.00005 0.00002 0.00005 0.00007 0.00032 -0.00015 -0.00017 0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00002 0.00003 -0.00005 0.00007 0.00000 -0.00007 0.00013 -0.00002 -0.00011 0.00017 0.00001 -0.00018 -0.00003 0.00007 -0.00004 0.00000 -0.00004 0.00005 0.00006 0.00016 -0.00023 0.00021 -0.00014 -0.00007 0.00006 0.00006 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00027 -0.00016 0.00016 -0.00010 -0.00014 0.00172 0.00001 -0.00011 0.00015 -0.00044 -0.00004 0.00028 0.00023 0.00029 0.00025 0.00022 0.00002 -0.00038 -0.00001 0.00023 0.00009 0.00004 -0.00030 -0.00005 0.00004 0.00017 0.00088 -0.00040 -0.00048 0.00006 -0.00005 -0.00001 0.00012 -0.00013 0.00001 -0.00010 0.00011 -0.00002 0.00000 0.00034 -0.00034 0.00002 0.00002 -0.00009 0.00004 0.00013 -0.00017 -0.00047 0.00037 0.00010 0.00014 0.00005 -0.00019 0.00064 -0.00003 -0.00061 -0.00046 -0.00033 0.00079 -0.00046 0.00007 0.00040 0.00024 0.00025 -0.00049 0.00061 -0.00043 -0.00018 0.00020 0.00023 -0.00017 -0.00014 -0.00001 -0.00024 0.00022 -0.00001 0.00046 0.00028 0.00026 0.00008 -0.00027 -0.00019 -0.00002 0.00006 -0.00043 -0.00031 -0.00023 -0.00011 0.00029 0.00020 0.00004 -0.00005 0.00135 -0.00070 0.00154 -0.00051 -0.00008 0.00004 -0.00029 -0.00017 -0.00141 0.00069 -0.00155 0.00055 -0.00002 0.00010 0.00014 0.00025 -0.00003 0.00002 -0.00012 -0.00006 0.00005 0.00002 -0.00007 -0.00010 -0.00003 0.00004 0.00007 0.00013 0.00009 0.00006 -0.00002 -0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00002 0.00005 -0.00005 -0.00002 -0.00138 -0.00129 -0.00088 -0.00082 -0.00079 -0.00038 -0.00006 0.00014 -0.00010 0.00020 -0.00020 0.00047 -0.00040 0.00056 0.00011 0.00003 0.00002 0.00036 0.00015 0.00035 0.00010 0.00036 -0.00004 0.00010 -0.00005 0.00007 0.00045 -0.00028 -0.00016 0.00008 -0.00001 -0.00007 0.00000 0.00013 -0.00013 0.00012 -0.00019 0.00007 0.00012 0.00018 -0.00030 0.00009 0.00023 -0.00032 0.00004 0.00008 -0.00012 0.00062 -0.00020 -0.00042 0.00041 -0.00003 -0.00038 0.00016 0.00028 -0.00044 0.00022 0.00053 -0.00075 0.00036 -0.00047 0.00011 0.00007 0.00054 -0.00062 0.00059 -0.00042 -0.00017 0.00039 0.00040 -0.00046 -0.00046 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00006 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00165 -0.00145 -0.00072 -0.00092 -0.00093 0.00134 -0.00004 0.00003 0.00005 -0.00023 -0.00025 0.00075 -0.00017 0.00085 0.00036 0.00025 0.00004 -0.00001 0.00014 0.00058 0.00019 0.00039 -0.00035 0.00005 -0.00001 0.00025 0.00132 -0.00068 -0.00064 0.00014 -0.00006 -0.00008 0.00012 0.00000 -0.00012 0.00002 -0.00008 0.00006 0.00012 0.00052 -0.00064 0.00013 0.00027 -0.00040 0.00007 0.00021 -0.00028 0.00015 0.00017 -0.00032 0.00055 0.00002 -0.00057 0.00079 0.00026 -0.00105 -0.00024 0.00020 0.00004 -0.00011 -0.00040 0.00051 0.00031 0.00079 -0.00110 0.00119 -0.00085 -0.00034 0.00060 0.00063 -0.00063 -0.00060 -0.00001 -0.00023 0.00021 -0.00001 0.00046 0.00028 0.00026 0.00009 -0.00028 -0.00020 -0.00003 0.00005 -0.00044 -0.00033 -0.00024 -0.00013 0.00031 0.00021 0.00006 -0.00004 0.00141 -0.00070 0.00159 -0.00051 -0.00008 0.00003 -0.00029 -0.00018 -0.00147 0.00069 -0.00159 0.00056 0.00002 0.00011 0.00016 0.00024 -0.00002 0.00002 -0.00011 -0.00007 0.00005 0.00002 -0.00006 -0.00009 -0.00003 0.00003 0.00007 0.00013 0.00006 0.00004 -0.00002 -0.00004 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00006 -0.00003 3.41105 3.42504 2.37486 2.44007 2.43738 2.80835 2.80364 2.69451 2.65931 2.70855 2.65129 2.85183 2.64282 2.84998 2.65046 2.67255 2.06802 2.67621 2.06589 2.67467 2.06529 2.67731 2.67273 2.06600 2.66187 2.06471 2.16953 2.05791 2.05575 1.89209 2.28918 2.10192 1.89533 2.26337 2.12448 1.90761 2.12931 2.24627 1.90021 2.08025 2.30273 2.21070 2.24295 1.82954 2.06997 2.12234 2.09087 2.03489 2.13514 2.11315 2.04328 2.13617 2.10373 2.12254 2.05657 2.10408 2.07343 2.06860 2.14116 2.08912 2.12227 2.07179 2.06960 2.06674 2.14684 2.06744 2.10562 2.11013 3.14158 -0.00001 0.00006 -3.14154 0.00000 -3.14157 3.14157 0.00000 -0.00004 3.14157 3.14157 -0.00001 -3.14157 0.00002 0.00000 3.14159 0.00004 -3.14157 -3.14158 0.00001 3.14157 -0.00002 0.00000 -3.14159 3.14149 0.00006 -0.00012 -3.14155 0.00001 3.14159 -3.14156 0.00002 -3.14148 -0.00006 0.00012 3.14155 -3.14159 -0.00001 -0.00001 3.14157 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000092 0.002001 0.000506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.505330e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 18 19 15 18 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 17 23 19 24 1.8059 1.8132 1.2571 1.2917 1.2903 1.4854 1.4836 1.4259 1.4072 1.4334 1.4031 1.5087 1.3986 1.5077 1.4024 1.4141 1.0943 1.4162 1.0931 1.4151 1.0928 1.4166 1.4145 1.0933 1.4086 1.0925 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 1 1 10 6 6 13 12 12 16 2 2 14 15 15 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 10 19 19 13 17 17 16 23 23 14 19 19 18 24 24 124.229 117.9482 117.8228 108.4007 131.1637 120.4356 108.5874 129.682 121.7306 109.2969 122.0048 128.6983 108.8672 119.1594 131.9733 126.6559 128.4962 104.8477 118.5965 121.5891 119.8144 116.5818 122.3248 121.0934 117.0397 122.3928 120.5676 121.5672 117.8182 120.6147 118.8123 118.5104 122.6773 119.704 121.6202 118.6758 118.5616 118.3699 123.0684 118.3871 120.6918 120.9211 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 1 1 10 10 6 6 13 13 2 2 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 1 19 1 19 16 23 16 23 6 17 6 17 2 19 2 19 18 24 18 24 12 23 12 23 15 24 15 179.9651 -0.0366 0.0392 -179.9625 0.0008 -179.9853 179.9867 0.0006 -0.0284 179.9823 179.9839 -0.0054 -179.9827 0.0123 0.0018 179.9968 0.0271 -179.9795 -179.9855 0.0079 179.9811 -0.0129 -0.0034 -179.9974 179.9133 0.0435 -0.0983 -179.9681 0.0051 179.9982 -179.982 0.0111 -179.9093 -0.0428 0.0985 179.965 -180.001 -0.0067 -0.0093 179.9849 0.0018 -180.0007 -179.9933 0.0042 179.9969 -0.0013 0.0037 -179.9946 180.0018 -0.0023 -0.0041 179.9918 179.9957 -0.0026 0.0012 -179.9971 179.9997 0.0022 -0.0021 -179.9996 179.9994 -0.0023 0.0034 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379329 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3.735546 1.380490 2.611168 4.973088 5.066848 2.838583 0.000000 7.041163 8.032592 4.508524 2.310618 2.312087 1.481664 2.767887 4.227673 2.384929 4.694896 3.844404 2.433015 1.416615 5.344793 6.074180 0.000000 7.287878 7.286722 5.200362 2.725151 3.567290 2.483966 2.396793 3.831700 2.787682 4.699929 4.279102 1.407520 2.462362 4.671327 6.046823 1.398409 0.000000 3.982011 1.719373 5.162925 8.700564 8.703837 8.074036 3.825013 2.384824 4.688935 2.763333 4.251164 4.673421 6.038463 1.414463 2.408608 6.592372 6.035834 0.000000 2.703927 2.682390 4.514081 9.164505 8.836944 8.383124 4.262580 2.804288 4.731008 2.416749 3.864996 5.381872 6.106492 2.465779 1.412517 6.925814 6.635645 1.389269 0.000000 6.916594 5.473015 5.724447 4.790384 5.700913 4.653021 2.164165 2.925439 3.447432 4.253666 4.565279 1.089722 3.948306 3.132831 5.361374 3.419987 2.170279 4.542523 5.492810 0.000000 5.983776 8.476995 3.004237 3.922414 2.434457 2.712995 3.456684 4.531717 2.171676 4.295799 2.926232 3.956357 1.097906 5.887364 5.530140 2.190042 3.452887 6.827465 6.712548 5.046018 0.000000 5.633861 2.835193 5.726743 7.270871 7.758925 6.896125 2.939749 2.167912 4.268543 3.449142 4.570722 3.147460 5.386193 1.089450 3.927797 5.471253 4.547991 2.181043 3.443895 2.638606 6.387247 0.000000 8.357825 7.933942 6.291938 2.406376 3.892540 2.684682 3.397480 4.762011 3.885693 5.739620 5.376690 2.177068 3.449157 5.428400 7.063595 2.163325 1.098311 6.830960 7.554391 2.506533 4.346940 5.116016 0.000000 2.863708 2.845102 5.263800 10.248751 9.863410 9.448309 5.353528 3.897064 5.764223 3.406552 4.776723 6.469693 7.132077 3.455348 2.177602 7.998962 7.728455 2.167867 1.092813 6.543534 7.677554 4.343228 8.643932 0.000000 0.5897153 0.1655617 0.1292695 -14.23345 -10.01943 -10.00342 -10.00128 -9.98741 -9.96522 -9.96493 -9.95855 -9.95568 -9.95470 -9.95403 -9.95359 -9.95029 -9.94838 -9.22051 -9.21446 -7.04588 -7.03997 -7.03253 -7.03157 -7.02674 -7.02499 -1.18518 -1.01709 -1.01547 -0.87998 -0.85384 -0.84976 -0.81342 -0.76957 -0.74496 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6.686351 1.408607 0.000000 7.077889 5.556653 5.790045 4.829073 5.786446 4.667444 2.188875 2.962777 3.460810 4.296172 4.582055 1.094332 3.974380 3.152540 5.405134 3.437342 2.176264 4.561663 5.532150 0.000000 6.154315 8.611768 2.994250 4.003157 2.455717 2.721258 3.471358 4.545524 2.187720 4.320045 2.937398 3.973149 1.093146 5.918488 5.589006 2.190791 3.472028 6.871389 6.768636 5.067387 0.000000 5.752505 2.911582 5.804683 7.323463 7.840047 6.913630 2.944076 2.192235 4.274976 3.479781 4.583245 3.153082 5.412484 1.092804 3.947441 5.487820 4.559749 2.183919 3.464771 2.645071 6.408194 0.000000 8.537509 8.045590 6.328066 2.401278 3.952199 2.670661 3.431306 4.804183 3.898727 5.785110 5.390531 2.194544 3.455131 5.467110 7.122795 2.163381 1.093253 6.871613 7.611726 2.531459 4.348771 5.144986 0.000000 2.892723 2.907056 5.381166 10.359547 9.967236 9.506749 5.378530 3.914791 5.807727 3.440062 4.830062 6.508629 7.196339 3.467921 2.186303 8.050801 7.778740 2.181549 1.092465 6.578924 7.740885 4.359549 8.699939 0.000000 0.5619055 0.1607489 0.1249916 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= 203 203 203 203 203 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8778 NPrTT= 44963 LenC2= 7357 LenP2D= 24088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.80D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 203 203 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.26997159590 -1696.67382200158 0.596149594315 -1695.35108592725 1.322736074334 -1697.49060151318 -2.139515585927 -1697.59069235701 -0.100090843837 -1697.59418493083 -0.003492573818 -1697.66527257448 -0.071087643651 -1697.68177049992 -0.016497925434 -1697.68338989862 -0.001619398698 -1697.68356162864 -0.000171730021 -1697.68358689848 -0.000025269842 -1697.68358913770 -0.000002239217 -1697.68359105708 -0.000001919384 -1697.68358809179 0.000002965294 -1697.68359184009 -0.000003748308 -1697.68359173692 0.000000103175 -1697.68359187680 -0.000000139879 -1697.68359195956 -0.000000082761 -1697.68359196178 -0.000000002216 -1697.68359196205 -0.000000000272 -1697.68359196204 0.000000000005 -1697.68359196210 -0.000000000054 -1697.68359196 22 1.692966879768e+03 -7.030389545998e+03 2.124971850680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62612856e+00 1.57888014e+00 4.55086593e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.018230144 -0.046162145 -0.000006645 -0.032293767 0.031791770 -0.000003568 0.009189814 -0.090093617 0.000014366 0.055689396 0.079407429 -0.000022823 0.030544416 -0.093202077 0.000007657 -0.069948298 0.012410855 0.000013666 -0.011884226 -0.013202086 -0.000009354 0.010627315 -0.014391852 -0.000003808 -0.010819177 0.008503023 0.000085555 0.012487028 0.007884426 0.000083125 -0.005183636 0.085671356 -0.000161028 0.003829441 0.009041613 -0.000004974 0.016796277 -0.008565579 0.000011398 -0.002988553 0.007795974 -0.000006492 0.000386040 0.030726033 0.000014664 -0.011219864 -0.005976230 -0.000007110 0.007419996 0.014364140 -0.000004331 0.023056093 -0.010077176 0.000001987 -0.004899487 -0.011178497 -0.000006596 -0.000489302 0.003081280 0.000002741 -0.000725434 0.002501554 -0.000001480 -0.000510080 0.002841481 0.000002263 -0.000370406 -0.003716285 0.000002119 -0.000463443 0.000544608 -0.000001332 0.093202077 0.025795995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.71111372713 -1697.71140875827 -0.000295031137 -1697.71140979826 -0.000001039992 -1697.71140645395 0.000003344316 -1697.71141084703 -0.000004393085 -1697.71148392297 -0.000073075934 -1697.71148371690 0.000000206064 -1697.71148331540 0.000000401507 -1697.71148396658 -0.000000651187 -1697.71148426994 -0.000000303358 -1697.71148427898 -0.000000009037 -1697.71148427943 -0.000000000448 -1697.71148427944 -0.000000000010 -1697.71148427947 -0.000000000033 -1697.71148428 14 1.691634661086e+03 -6.973726537407e+03 2.097451239261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740021 -100.733274 -18.814309 -18.813925 -18.793318 -14.225204 -10.027478 -10.015762 -10.015099 -9.999021 -9.976857 -9.974509 -9.966120 -9.965761 -9.965235 -9.964336 -9.964022 -9.963046 -9.960295 -9.218964 -9.212079 -7.044894 -7.038230 -7.031065 -7.030370 -7.024382 -7.023037 -1.123609 -0.986230 -0.968467 -0.872164 -0.849071 -0.825868 -0.810079 -0.768913 -0.747193 -0.724578 -0.715773 -0.668036 -0.643649 -0.604845 -0.577913 -0.567498 -0.541796 -0.510428 -0.492759 -0.492144 -0.483021 -0.465874 -0.458431 -0.445140 -0.439863 -0.436851 -0.431923 -0.429770 -0.405472 -0.397887 -0.388395 -0.381569 -0.367903 -0.366084 -0.357605 -0.342585 -0.328033 -0.304568 -0.294026 -0.287020 -0.285177 -0.277943 -0.270708 -0.260165 -0.253101 -0.252009 -0.237409 -0.162484 -0.146191 -0.104906 -0.080917 -0.061408 -0.048287 -0.025669 -0.023767 0.037932 0.066908 0.066991 0.082611 0.084463 0.104402 0.110642 0.121114 0.124503 0.128555 0.149390 0.155726 0.158529 0.175930 0.198755 0.206044 0.213817 0.214671 0.227179 0.239538 0.242858 0.250520 0.260262 0.261772 0.272007 0.280503 0.285447 0.291388 0.298763 0.307375 0.310613 0.320705 0.325612 0.332511 0.334994 0.345045 0.353539 0.355142 0.356993 0.362427 0.372945 0.384877 0.394695 0.405866 0.407128 0.421612 0.427893 0.435943 0.450825 0.463108 0.480323 0.496143 0.496870 0.502839 0.502905 0.521881 0.543836 0.544086 0.556355 0.565586 0.568703 0.589040 0.606464 0.611023 0.645011 0.649756 0.657017 0.664161 0.665613 0.676393 0.681741 0.693771 0.723086 0.753102 0.764108 0.765425 0.773243 0.793753 0.809663 0.825369 0.842712 0.865290 0.873761 0.905571 0.921301 0.934601 0.948081 0.959494 0.991715 1.028944 1.037491 1.067389 1.083683 1.111902 1.125010 1.154308 1.167515 1.193714 1.207994 1.242746 1.315424 1.332274 1.369180 1.409396 1.536755 1.684407 1.747039 5.838009 5.852012 5.870043 5.875287 5.885827 5.905107 8.770252 8.859570 22.178361 22.391580 22.456475 22.519574 22.544921 22.566456 22.588502 22.637512 22.663573 22.679706 22.694502 22.741738 22.766127 31.331879 41.435239 41.521021 41.547534 217.669560 217.776993 137.016844 137.016811 29.116689 29.116759 29.116450 22.046740 15.954552 15.956277 15.955273 15.954443 15.952279 15.951892 15.954298 15.953820 15.953368 15.951105 15.952757 15.954259 15.950907 21.398205 21.398445 20.478931 20.478835 20.497612 20.498021 20.497503 20.498815 2.496965 2.650605 2.818070 1.653225 1.738611 2.484270 1.994024 2.261056 1.729186 1.941570 1.997469 1.905028 1.839566 1.866548 1.825430 1.499188 1.760626 1.978323 1.489385 1.795332 1.696579 1.750466 2.020348 1.645117 1.607119 1.975578 1.499897 1.046113 2.166255 1.618257 1.211136 1.978914 1.395255 1.736666 1.632365 1.810917 1.472243 2.410310 2.414189 1.829337 1.918066 1.984913 2.391915 1.827148 1.469090 2.589416 2.423354 2.015722 2.186662 1.671286 1.621025 2.769761 1.734984 1.927969 2.788227 2.563625 2.025813 1.648210 1.932084 1.554435 1.438223 1.706947 1.402905 1.898014 1.511387 1.904912 1.739745 2.358868 1.788590 2.478563 1.615368 1.501992 1.250427 1.782058 1.485953 1.305751 2.229882 1.309770 1.928306 1.681211 1.357280 1.602137 1.828954 1.610785 1.403801 1.966918 2.018923 2.025052 1.453775 2.069684 2.520169 1.544471 1.460548 2.263486 2.146918 2.245966 2.186561 1.888672 2.344144 1.493422 1.614987 1.530340 2.301533 2.355825 2.167844 1.962448 1.579163 2.637321 1.703650 2.803300 2.642137 2.690269 1.921682 2.746112 2.546975 2.520904 3.127965 2.866977 3.047713 3.019339 2.340458 3.170924 2.658121 2.351959 2.747613 3.156235 2.834258 2.337155 2.550390 2.569772 2.459962 2.724675 2.452919 2.512810 2.578846 2.699701 2.587624 2.595929 2.669133 2.858045 2.985568 2.921322 2.838943 2.844463 2.953570 2.982800 2.932072 3.280947 2.972017 3.414402 3.080233 3.176588 2.882580 3.145986 2.952873 2.990278 3.104230 3.838248 3.000490 4.849235 5.200472 5.354607 16.517372 16.515701 16.553628 16.535515 16.565851 16.518895 34.853281 34.918078 57.413380 57.406512 57.410097 57.409778 57.406718 57.411712 57.408096 57.398493 57.393469 57.393981 57.404288 57.388752 57.382991 80.066797 105.851697 105.842028 105.837952 561.915240 562.029467 1.691634661086D+03 PT1821.900S 2018-02-13T18:34:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.088264 0.024616 -0.086306 -0.180420 -0.171117 0.034577 0.295223 0.367124 0.254979 0.250588 -0.218574 -0.358289 -0.576351 -0.395510 -0.365657 0.378459 -0.389392 -0.143621 -0.249081 0.260790 0.326442 0.277832 0.290577 0.284846 0.00000 -14.22520 -10.02748 -10.01576 -10.01510 -9.99902 -9.97686 -9.97451 -9.96612 -9.96576 -9.96523 -9.96434 -9.96402 -9.96305 -9.96030 -9.21896 -9.21208 -7.04489 -7.03823 -7.03107 -7.03037 -7.02438 -7.02304 -1.12361 -0.98623 -0.96847 -0.87216 -0.84907 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5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22398 0.97515 1.00919 1.10028 0.91164 1.80182 1.78331 1.80188 0.22694 0.22866 0.22758 0.91655 0.67780 0.90986 0.90240 0.57368 0.95011 0.74385 1.22400 0.97489 1.00987 1.09333 0.92752 1.79268 1.79234 1.80224 0.22789 0.22793 0.22772 0.79749 0.79297 0.91262 0.75282 0.74877 0.96579 1.13258 0.85906 0.98409 0.86468 1.35121 1.06464 0.93577 0.39379 0.19971 0.33308 1.13277 0.85881 0.99217 0.92951 1.20893 1.03665 1.03877 0.36257 0.27135 0.37002 1.13277 0.85881 0.99312 0.92986 1.32196 0.92609 1.03477 0.42053 0.20758 0.36654 1.15966 0.83046 0.89413 0.64875 1.00248 0.94386 0.96247 0.17461 0.04980 0.31261 1.17436 0.81369 0.75690 0.46607 0.91209 0.93715 0.75289 -0.10293 -0.19329 0.21080 1.17435 0.81371 0.75538 0.45889 0.91320 0.92286 0.76838 -0.12164 -0.23190 0.22035 1.17432 0.81370 0.74882 0.49576 0.92629 0.90696 0.78514 -0.08290 -0.25113 0.23571 1.17428 0.81374 0.74607 0.45472 0.91131 0.90616 0.80941 -0.16693 -0.19140 0.22251 1.17458 0.81366 0.78917 0.33169 0.91432 0.87310 0.69436 0.39381 0.08647 0.17203 1.17435 0.81402 0.74936 0.57292 0.91404 0.94921 0.75966 0.03697 0.14239 0.23000 1.17436 0.81388 0.75352 0.62696 0.92907 0.96774 0.72037 0.17836 0.21098 0.18234 1.17432 0.81399 0.74810 0.55799 0.89594 0.95860 0.77887 0.04014 0.19865 0.21720 1.17447 0.81380 0.73963 0.77935 0.94376 0.79481 0.79935 0.01868 0.01614 0.23936 1.17440 0.81395 0.76754 0.36946 0.77640 0.95248 0.84137 -0.07245 -0.26652 0.22834 1.17441 0.81400 0.75810 0.57219 0.94333 0.93549 0.72407 0.13116 0.11734 0.20739 1.17452 0.81392 0.75378 0.64966 0.86149 0.85796 0.80643 -0.03415 -0.03376 0.24822 1.17435 0.81403 0.75245 0.52366 0.95457 0.88466 0.78320 0.16710 -0.01948 0.21042 0.51329 0.22814 0.50167 0.16512 0.50985 0.21082 0.50491 0.20007 0.50526 0.20423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.035313 -0.014706 -0.118612 -0.201566 -0.192038 0.021161 0.272260 0.326408 0.247337 0.320133 -0.243204 -0.342929 -0.557589 -0.383789 -0.319340 0.415015 -0.377462 -0.098079 -0.244954 0.258569 0.333209 0.279329 0.295023 0.290511 0.00000 -1.66023809e+00 1.71860538e+00 1.31469390e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2199 4.3683 0.0033 6.0737 -144.8601 -125.1952 -121.2793 2.3829 0.0129 -0.0026 -14.4152 5.2497 9.1656 2.3829 0.0129 -0.0026 -36.4341 53.8549 0.0239 65.4780 -12.1918 0.0632 66.7626 -5.0047 0.0235 -0.0030 -8491.2175 -2173.0295 -125.0338 111.9180 0.3774 56.8649 -0.0231 -0.0681 -0.0194 -1682.9412 -1273.5603 -389.5625 -0.0002 -0.0017 15.1095 0 -1697.7114843 9.619E-9 2.18E-4 -10.717373,3.9029986,6.8143743,1.7716646,0.0096133,-0.0019131 C01 [X(C13H5Cl2N1O3)] -1.6602381 1.7186054 0.0013147 @ 0.000021639 0.000221310 0.000000813 0.000146747 -0.000108175 0.000001424 0.000002772 0.000394186 0.000104232 -0.000307815 -0.000092369 0.000059207 -0.000274843 0.000165289 0.000058442 0.000674509 -0.000117705 -0.000168279 -0.000124860 -0.000059314 -0.000005776 0.000072346 0.000012575 -0.000001494 0.000220659 0.000119058 0.000108975 -0.000050529 0.000483337 0.000098201 0.000025840 -0.000752021 -0.000308083 -0.000033253 0.000037664 -0.000011259 -0.000168822 0.000075123 0.000018085 0.000279533 -0.000267570 -0.000008091 -0.000211374 -0.000705251 0.000015516 -0.000026132 0.000090330 0.000035066 0.000089474 -0.000094457 0.000006817 -0.000641778 0.000356964 -0.000001832 0.000332924 0.000172362 -0.000003908 0.000029769 0.000033036 0.000001105 0.000049397 -0.000034742 0.000000560 -0.000021871 0.000075667 0.000001067 -0.000021247 0.000041720 0.000001040 -0.000063086 -0.000047017 -0.000001827 289.04999999999984 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000255005 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26428.inp" -scrdir="/scratch/" chk=000255005-Freq.chk nprocshared=4 mem=7GB #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 000255005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000726 0.000215 0.002088 0.000809 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.711670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.9291359625 216 500 216 74 74 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525501 0.000000 3.253500 7.073812 0.000000 9.590289 10.157354 6.778360 0.000000 8.591303 10.413080 5.449166 2.282202 0.000000 8.494446 9.622896 5.566000 1.291716 1.290298 0.000000 5.160772 5.394941 3.605231 4.999179 5.019437 4.273844 0.000000 4.131102 4.074837 3.613856 6.482565 6.393899 5.733131 1.483645 0.000000 4.827214 6.432264 2.474101 4.776341 4.167955 3.757694 1.425859 2.360046 0.000000 2.807069 4.613756 2.492591 7.091566 6.531197 6.137763 2.368900 1.433425 2.390645 0.000000 3.382004 6.097578 1.257107 6.216171 5.290565 5.113661 2.393978 2.392820 1.508725 1.507695 0.000000 6.554189 5.978471 4.878301 4.181854 4.823857 3.794132 1.407219 2.632474 2.458903 3.750405 3.729676 0.000000 5.998533 7.766531 3.134766 3.655809 2.771955 2.497935 2.470428 3.697756 1.398608 3.763916 2.621246 2.880092 0.000000 4.660230 2.782743 4.901490 7.441584 7.632444 6.849361 2.613137 1.403133 3.731701 2.477714 3.732929 3.305894 5.017516 0.000000 1.805926 4.091479 3.228620 8.493618 7.880819 7.533416 3.691596 2.445461 3.778374 1.402377 2.658553 5.018037 5.129004 2.854838 0.000000 7.214524 8.150435 4.523386 2.381903 2.379162 1.485405 2.788602 4.249503 2.394649 4.725134 3.850619 2.446019 1.416195 5.372263 6.127219 0.000000 7.468509 7.391741 5.245815 2.767855 3.649274 2.492619 2.425893 3.863959 2.806395 4.742466 4.297417 1.414119 2.483874 4.697545 6.103550 1.414528 0.000000 4.077327 1.813218 5.267902 8.783515 8.797173 8.112173 3.838402 2.403434 4.715434 2.800615 4.286767 4.695514 6.085669 1.415073 2.426548 6.626826 6.066863 0.000000 2.766889 2.774738 4.622153 9.273244 8.937697 8.438445 4.287360 2.822391 4.770122 2.448808 3.909696 5.422506 6.166210 2.482304 1.416562 6.975414 6.686350 1.408607 0.000000 7.077890 5.556653 5.790046 4.829073 5.786446 4.667444 2.188875 2.962778 3.460810 4.296173 4.582055 1.094333 3.974380 3.152540 5.405135 3.437342 2.176263 4.561664 5.532150 0.000000 6.154315 8.611768 2.994250 4.003157 2.455717 2.721259 3.471358 4.545524 2.187720 4.320046 2.937398 3.973149 1.093147 5.918489 5.589007 2.190792 3.472029 6.871390 6.768636 5.067388 0.000000 5.752505 2.911582 5.804683 7.323462 7.840047 6.913630 2.944076 2.192235 4.274976 3.479781 4.583244 3.153082 5.412483 1.092804 3.947442 5.487819 4.559749 2.183919 3.464771 2.645071 6.408194 0.000000 8.537510 8.045589 6.328066 2.401278 3.952199 2.670662 3.431305 4.804183 3.898727 5.785110 5.390531 2.194544 3.455131 5.467109 7.122795 2.163381 1.093254 6.871613 7.611725 2.531458 4.348772 5.144985 0.000000 2.892723 2.907056 5.381166 10.359547 9.967236 9.506750 5.378530 3.914791 5.807727 3.440062 4.830062 6.508629 7.196339 3.467922 2.186303 8.050800 7.778739 2.181549 1.092465 6.578925 7.740885 4.359550 8.699939 0.000000 C13H5Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,14,19,13,18,16,7,8,9,15,10,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s1s10;s6s13;s12s16;s2s14;s15s18;s12;s13;s14;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5619054 0.1607489 0.1249916 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= 8778 NPrTT= 44963 LenC2= 7357 LenP2D= 24088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.80D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 203 203 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.29266848361 -1696.60226964852 0.690398835086 -1695.34768645477 1.254583193754 -1697.48382208564 -2.136135630872 -1697.58075102716 -0.096928941521 -1697.57111375563 0.009637271533 -1697.60597051009 -0.034856754466 -1697.71016348116 -0.104192971065 -1697.71059060020 -0.000427119045 -1697.71134231707 -0.000751716866 -1697.71138730688 -0.000044989813 -1697.71139059939 -0.000003292511 -1697.71148282871 -0.000092229321 -1697.71148225040 0.000000578315 -1697.71148279374 -0.000000543338 -1697.71148206151 0.000000732226 -1697.71148326358 -0.000001202068 -1697.71148332116 -0.000000057584 -1697.71148332382 -0.000000002663 -1697.71148332393 -0.000000000109 -1697.71148332393 0.000000000007 -1697.71148332392 0.000000000001 -1697.71148332 22 1.691634629082e+03 -6.973726488815e+03 2.097451240446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 939524096 MDV= 664727825 LenX= 664727825 LenY= 664680728 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= 23436 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751309. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.40D-14 1.33D-09 XBig12= 1.16D+03 1.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.40D-14 1.33D-09 XBig12= 7.88D+02 5.69D+00. 72 vectors produced by pass 2 Test12= 1.40D-14 1.33D-09 XBig12= 2.66D+00 2.87D-01. 72 vectors produced by pass 3 Test12= 1.40D-14 1.33D-09 XBig12= 4.88D-03 6.71D-03. 71 vectors produced by pass 4 Test12= 1.40D-14 1.33D-09 XBig12= 1.09D-06 1.20D-04. 26 vectors produced by pass 5 Test12= 1.40D-14 1.33D-09 XBig12= 2.99D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.33D-09 XBig12= 1.32D-13 3.70D-08. 2 vectors produced by pass 7 Test12= 1.40D-14 1.33D-09 XBig12= 8.61D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.021 -4.912 215.908 -0.002 -0.010 62.249 647.523 -22.268 586.027 0.006 -0.061 92.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.900S 2018-02-13T18:41:02.000+01:00 -100.74002 -100.73328 -18.81431 -18.81392 -18.79332 -14.22520 -10.02748 -10.01576 -10.01510 -9.99902 -9.97686 -9.97451 -9.96612 -9.96576 -9.96523 -9.96434 -9.96402 -9.96305 -9.96029 -9.21896 -9.21208 -7.04489 -7.03823 -7.03106 -7.03037 -7.02438 -7.02304 -1.12361 -0.98623 -0.96847 -0.87216 -0.84907 -0.82587 -0.81008 -0.76891 -0.74719 -0.72458 -0.71577 -0.66804 -0.64365 -0.60484 -0.57791 -0.56750 -0.54180 -0.51043 -0.49276 -0.49214 -0.48302 -0.46587 -0.45843 -0.44514 -0.43986 -0.43685 -0.43192 -0.42977 -0.40547 -0.39789 -0.38839 -0.38157 -0.36790 -0.36608 -0.35760 -0.34258 -0.32803 -0.30457 -0.29402 -0.28702 -0.28518 -0.27794 -0.27071 -0.26016 -0.25310 -0.25201 -0.23741 -0.16248 -0.14619 -0.10491 -0.08092 -0.06141 -0.04829 -0.02567 -0.02377 0.03793 0.06691 0.06699 0.08261 0.08446 0.10440 0.11064 0.12111 0.12450 0.12856 0.14939 0.15573 0.15853 0.17593 0.19876 0.20605 0.21382 0.21468 0.22717 0.23953 0.24287 0.25052 0.26026 0.26178 0.27201 0.28050 0.28545 0.29139 0.29876 0.30738 0.31061 0.32070 0.32562 0.33252 0.33499 0.34504 0.35354 0.35514 0.35699 0.36243 0.37294 0.38487 0.39470 0.40586 0.40713 0.42162 0.42790 0.43594 0.45082 0.46311 0.48033 0.49614 0.49687 0.50284 0.50291 0.52187 0.54384 0.54408 0.55635 0.56559 0.56870 0.58904 0.60647 0.61102 0.64502 0.64975 0.65702 0.66416 0.66561 0.67640 0.68174 0.69378 0.72309 0.75310 0.76411 0.76543 0.77325 0.79376 0.80967 0.82537 0.84271 0.86529 0.87376 0.90557 0.92130 0.93460 0.94808 0.95950 0.99172 1.02895 1.03750 1.06740 1.08369 1.11190 1.12501 1.15431 1.16753 1.19372 1.20800 1.24275 1.31544 1.33228 1.36918 1.40939 1.53676 1.68439 1.74704 5.83801 5.85201 5.87005 5.87528 5.88584 5.90512 8.77025 8.85956 22.17836 22.39158 22.45647 22.51957 22.54492 22.56646 22.58850 22.63751 22.66357 22.67971 22.69450 22.74174 22.76613 31.33188 41.43524 41.52102 41.54753 217.66956 217.77699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.035315 -0.014703 -0.118615 -0.201566 -0.192036 0.021155 0.272280 0.326385 0.247311 0.320138 -0.243211 -0.342905 -0.557579 -0.383760 -0.319330 0.415004 -0.377473 -0.098082 -0.244956 0.258568 0.333198 0.279328 0.295022 0.290514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O N C C C C C C C C C C C C C 0.035315 -0.014703 -0.118615 -0.201566 -0.192036 0.021155 0.272280 0.326385 0.247311 0.320138 -0.243211 -0.084337 -0.224382 -0.104432 -0.319330 0.415004 -0.082451 -0.098082 0.045557 0.00000 1.69190069e+00 -1.68741758e+00 1.31482990e-03 3.31021051e+02 -4.91171275e+00 2.15908452e+02 -1.59772179e-03 -9.53126888e-03 6.22490036e+01 -3.5183 0.0015 0.0017 0.0023 4.4930 4.6907 45.2939 50.4138 69.0777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2915 50.4102 69.0775 95.4119 125.6199 152.5005 161.6284 181.6880 190.9166 246.9990 259.9034 277.4458 308.1658 320.9494 381.5285 426.7758 427.2435 471.4899 493.1572 512.2285 541.0215 572.0427 578.0199 611.9861 651.1743 660.5223 686.9030 702.2277 760.1069 769.3333 799.6305 826.1302 832.7203 863.4870 866.5103 892.2551 936.2223 967.2601 995.9565 1043.0564 1053.4441 1076.5845 1115.3331 1140.9248 1167.2385 1194.1254 1209.2074 1240.2719 1272.2887 1358.5855 1367.4762 1386.7929 1399.3688 1439.9327 1442.3593 1476.6993 1568.6740 1587.0373 1602.6497 1612.9966 1639.2578 3153.9246 3173.2671 3180.9184 3184.8264 3186.0900 11.6673 15.2545 11.1169 15.2105 9.7652 5.9165 23.4904 5.0687 13.4698 6.3816 12.7047 12.6917 10.9814 6.3173 13.6837 3.1904 7.8076 6.0835 9.2088 7.6810 5.7124 6.3016 4.2044 6.7956 4.8847 8.5432 9.5031 4.8549 11.6811 3.8604 8.0993 5.9894 8.3240 1.4187 1.4753 1.6097 6.1583 1.5326 1.3839 4.6437 2.0147 2.6661 2.6130 1.9328 2.9076 2.2984 8.2180 1.7906 1.7271 5.8033 5.9940 7.5262 3.4155 4.3582 3.4507 6.1359 9.7844 8.3161 8.4348 8.3323 11.3847 1.0909 1.0936 1.0934 1.0951 1.0936 0.0141 0.0228 0.0313 0.0816 0.0908 0.0811 0.3616 0.0986 0.2893 0.2294 0.5056 0.5756 0.6144 0.3834 1.1736 0.3424 0.8397 0.7968 1.3195 1.1874 0.9851 1.2149 0.8276 1.4995 1.2204 2.1961 2.6418 1.4105 3.9763 1.3462 3.0512 2.4084 3.4008 0.6232 0.6526 0.7551 3.1803 0.8448 0.8088 2.9767 1.3173 1.8206 1.9151 1.4823 2.3340 1.9310 7.0797 1.6228 1.6472 6.3111 6.6040 8.5280 3.9407 5.3240 4.2296 7.8834 14.1857 12.3408 12.7644 12.7727 18.0246 6.3937 6.4883 6.5186 6.5446 6.5410 1.0280 0.0074 2.6763 0.8416 0.4463 1.6464 0.3911 1.5683 2.5823 0.6134 0.4105 1.2634 0.8962 0.1412 8.5340 1.3573 8.3740 0.9333 0.2586 1.5784 0.5489 6.7363 8.1184 8.2311 21.7593 3.9052 22.0052 7.8308 42.6059 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