Gaussian 09 GINC-KIMIK2024 CBGUSER 000040495 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21515.inp" -scrdir="/scratch/" chk=000040495.chk nprocshared=4 mem=7GB #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 000040495 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 8 5 9 5 10 5 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4445 1.4187 1.4428 1.4209 1.4486 1.4199 1.5659 1.5369 1.5343 1.0959 1.0951 1.0957 1.0939 1.0947 1.0956 1.095 1.0942 1.0938 1.0932 1.092 1.0898 1.096 1.0917 1.096 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 5 5 5 5 5 5 6 6 7 1 1 1 2 2 3 4 4 4 12 12 13 4 4 4 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 6 7 11 7 11 11 2 3 4 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.0025 116.1579 115.6452 112.454 112.1421 109.8496 109.1285 108.1253 104.7898 112.5555 111.0304 105.6217 112.3146 110.0597 104.749 111.6788 110.3348 111.7862 107.4763 108.0742 107.2878 111.1309 110.6832 111.5718 107.4186 108.097 107.7706 107.5844 112.3724 111.128 107.8402 106.9284 110.7279 113.4865 111.4359 106.2586 113.9348 105.9082 104.9638 113.3618 106.2817 111.3188 105.8688 114.2121 104.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 3 4 18 19 20 1 3 4 21 22 23 1 2 4 24 25 26 1 2 3 1 2 3 1 2 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -60.1155 173.0024 60.0031 159.9265 41.3725 -83.3344 -62.4797 63.7137 179.9985 35.4598 -94.7675 151.4381 66.4502 -60.5642 -179.9999 -38.6132 -154.4913 91.7873 59.9995 -178.2572 -57.3189 -176.5671 -54.8238 66.1144 -60.4694 61.2739 -177.7879 64.1317 -176.3982 -57.0952 -60.9676 58.5024 177.8054 -174.4104 -54.9404 64.3626 58.7641 178.0358 -61.9598 -175.9552 -56.6835 63.3209 -60.3521 58.9195 178.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4192 LenP2D= 14695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.32D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00302 0.00314 0.00564 0.00595 0.01312 0.01369 0.01573 0.01736 0.03526 0.04776 0.05079 0.05387 0.05547 0.05629 0.05645 0.08316 0.08914 0.10073 0.10156 0.10283 0.10639 0.10758 0.10828 0.14343 0.14574 0.15584 0.15960 0.15997 0.15998 0.16001 0.16003 0.16013 0.16031 0.16056 0.16155 0.16167 0.16190 0.16249 0.16522 0.16948 0.17481 0.20570 0.24034 0.24742 0.25966 0.28697 0.28977 0.29747 0.33269 0.33769 0.34148 0.34172 0.34191 0.34204 0.34239 0.34283 0.34319 0.34323 0.34408 0.34439 0.34563 0.34621 0.34748 0.34939 0.35828 0.37949 0.39757 0.41640 0.42435 0.46121 0.50862 RFO step: Lambda=-9.12091436D-08. 1 2 0.00106348 0.00000081 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.77541 2.77649 2.75319 2.77929 2.72811 2.78435 2.92779 2.91823 2.92098 2.09478 2.08786 2.08842 2.08735 2.08347 2.08962 2.08616 2.08165 2.08873 2.09288 2.09250 2.08820 2.08047 2.08468 2.08243 2.08803 2.00616 2.00525 2.08310 1.92895 1.93501 1.85725 1.94371 1.90888 1.88740 1.91876 1.85604 1.98739 1.94525 1.85105 1.90704 1.92170 1.92153 1.95538 1.88772 1.88420 1.89156 1.93577 1.92041 1.92376 1.89836 1.89081 1.89385 1.84183 1.93445 1.94191 1.92361 1.90807 1.91289 1.94167 1.92643 1.84002 1.91752 1.91799 1.91894 1.94065 1.81426 1.95948 1.92799 1.89998 1.92059 -1.00783 -3.11595 1.06619 2.88600 0.80372 -1.32953 -1.18284 0.87065 2.94440 1.00015 -1.13324 3.07848 0.20501 -1.88597 2.35721 -1.08821 3.12045 1.04524 0.92093 3.03317 -1.15124 3.08492 -1.08603 1.01275 -1.14989 0.96235 3.06113 1.12454 -3.07884 -0.97255 -1.03443 1.04537 -3.13153 -3.11952 -1.03972 1.06657 1.02247 3.12370 -1.07151 -3.10518 -1.00395 1.08402 -1.00737 1.09386 -3.10136 -0.00009 -0.00005 0.00005 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00013 0.00003 -0.00012 0.00013 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00005 -0.00005 0.00002 -0.00003 0.00003 -0.00009 0.00002 0.00004 0.00002 0.00008 0.00000 -0.00002 -0.00012 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00007 -0.00004 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00011 -0.00004 -0.00002 0.00002 0.00019 -0.00017 0.00001 -0.00007 -0.00005 -0.00005 0.00004 0.00015 -0.00004 -0.00014 -0.00011 -0.00013 0.00010 0.00013 0.00004 -0.00035 -0.00036 -0.00036 -0.00031 -0.00052 -0.00052 0.00037 0.00040 0.00040 0.00008 0.00010 0.00019 -0.00030 -0.00031 -0.00034 -0.00025 -0.00027 -0.00029 -0.00034 -0.00036 -0.00038 -0.00024 -0.00024 -0.00029 -0.00029 -0.00029 -0.00034 -0.00013 -0.00014 -0.00018 -0.00009 -0.00015 -0.00011 -0.00003 -0.00009 -0.00005 -0.00013 -0.00019 -0.00014 -0.00023 -0.00010 0.00023 -0.00014 -0.00002 -0.00002 -0.00009 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00009 -0.00013 -0.00019 -0.00012 0.00003 -0.00002 0.00004 0.00000 0.00007 -0.00009 -0.00006 0.00013 0.00013 -0.00011 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00005 0.00013 0.00009 -0.00007 -0.00009 -0.00007 0.00000 0.00004 0.00001 0.00004 -0.00004 -0.00010 0.00005 0.00019 0.00012 0.00008 0.00032 0.00033 0.00031 -0.00044 -0.00049 -0.00048 0.00110 0.00105 0.00104 0.00165 0.00172 0.00177 -0.00110 -0.00108 -0.00117 0.00012 0.00002 0.00011 0.00011 0.00001 0.00010 0.00019 0.00009 0.00018 0.00010 0.00011 0.00010 0.00012 0.00012 0.00012 0.00001 0.00002 0.00001 -0.00004 -0.00005 -0.00005 -0.00014 -0.00015 -0.00015 -0.00007 -0.00008 -0.00008 -0.00030 -0.00008 0.00037 -0.00012 -0.00014 0.00011 -0.00008 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00012 -0.00022 -0.00017 -0.00008 0.00005 0.00006 0.00004 -0.00002 -0.00005 -0.00011 -0.00004 0.00015 0.00010 -0.00009 0.00000 0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00007 -0.00002 0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00006 0.00006 0.00010 0.00007 -0.00005 0.00011 -0.00024 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00005 0.00002 0.00005 0.00001 -0.00005 0.00041 0.00046 0.00035 -0.00079 -0.00084 -0.00084 0.00079 0.00054 0.00052 0.00202 0.00212 0.00218 -0.00102 -0.00098 -0.00098 -0.00018 -0.00029 -0.00023 -0.00015 -0.00026 -0.00020 -0.00015 -0.00027 -0.00020 -0.00014 -0.00014 -0.00019 -0.00017 -0.00017 -0.00022 -0.00012 -0.00012 -0.00017 -0.00013 -0.00020 -0.00016 -0.00017 -0.00024 -0.00020 -0.00020 -0.00027 -0.00023 2.77511 2.77641 2.75355 2.77917 2.72797 2.78446 2.92770 2.91818 2.92101 2.09480 2.08786 2.08843 2.08737 2.08348 2.08963 2.08616 2.08166 2.08873 2.09289 2.09255 2.08817 2.08050 2.08466 2.08244 2.08801 2.00628 2.00503 2.08293 1.92887 1.93506 1.85731 1.94375 1.90886 1.88734 1.91864 1.85601 1.98754 1.94535 1.85096 1.90704 1.92175 1.92152 1.95540 1.88771 1.88421 1.89152 1.93571 1.92040 1.92386 1.89834 1.89081 1.89385 1.84182 1.93445 1.94195 1.92357 1.90801 1.91296 1.94177 1.92649 1.83997 1.91763 1.91775 1.91895 1.94062 1.81423 1.95947 1.92799 1.90004 1.92060 -1.00778 -3.11593 1.06614 2.88641 0.80418 -1.32917 -1.18363 0.86981 2.94356 1.00094 -1.13270 3.07900 0.20703 -1.88385 2.35939 -1.08923 3.11947 1.04426 0.92075 3.03287 -1.15146 3.08477 -1.08629 1.01256 -1.15004 0.96208 3.06093 1.12440 -3.07898 -0.97274 -1.03461 1.04520 -3.13175 -3.11965 -1.03984 1.06640 1.02234 3.12350 -1.07168 -3.10535 -1.00419 1.08382 -1.00757 1.09359 -3.10159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.004840 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624897e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 8 5 9 5 10 5 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4687 1.4693 1.4569 1.4707 1.4437 1.4734 1.5493 1.5443 1.5457 1.1085 1.1048 1.1051 1.1046 1.1025 1.1058 1.1039 1.1016 1.1053 1.1075 1.1073 1.105 1.1009 1.1032 1.102 1.1049 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 5 5 5 5 5 5 6 6 7 1 1 1 2 2 3 4 4 4 12 12 13 4 4 4 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 6 7 11 7 11 11 2 3 4 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.9445 114.8926 119.353 110.5206 110.8678 106.4124 111.3664 109.3706 108.1398 109.9368 106.3434 113.869 111.4547 106.0573 109.2654 110.1054 110.0958 112.0349 108.1584 107.957 108.3785 110.9117 110.0316 110.2233 108.7678 108.3354 108.5099 105.5289 110.8358 111.2631 110.2146 109.3244 109.6007 111.2495 110.376 105.4255 109.866 109.8929 109.9472 111.191 103.9494 112.2698 110.4655 108.8611 110.0415 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 3 4 18 19 20 1 3 4 21 22 23 1 2 4 24 25 26 1 2 3 1 2 3 1 2 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -57.7445 -178.5305 61.0881 165.3555 46.0495 -76.1762 -67.7717 49.8846 168.7019 57.3043 -64.93 176.384 11.7464 -108.058 135.0582 -62.35 178.7885 59.8876 52.7652 173.7876 -65.961 176.7527 -62.2249 58.0265 -65.8838 55.1387 175.3901 64.4316 -176.4046 -55.723 -59.2687 59.8951 -179.4233 -178.7356 -59.5717 61.1098 58.5833 178.9749 -61.3933 -177.9138 -57.5222 62.1096 -57.7181 62.6735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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-0.11099 -0.18180 0.08707 0.25859 0.28319 -0.02933 -0.29862 -0.38199 0.15968 0.40774 -0.58619 -0.18343 0.20329 -0.06852 0.26189 -0.00967 0.10481 -0.26678 0.34303 0.22310 0.21084 -0.29816 -0.76625 0.43666 -0.35551 -0.51778 0.20845 1.19054 -0.02357 0.25614 1.10420 0.65706 0.57552 -0.81423 -1.03169 -0.51003 0.61825 0.19697 0.09404 0.36284 1.09464 0.89069 -0.73101 -0.17652 0.47245 -0.15322 0.21468 -0.29444 -0.01245 -0.05695 -0.21356 -0.05001 -0.00560 -0.08889 -0.08584 -0.16382 -0.03362 0.01612 0.01518 -0.01460 -0.02189 0.02772 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13226 0.85946 0.93508 0.89516 1.33272 0.95090 1.17300 0.47146 0.10503 0.37648 1.13230 0.85938 0.93714 0.90967 0.98182 1.34815 1.11864 0.14114 0.47919 0.33818 1.13232 0.85935 0.94063 0.91189 1.08136 1.12115 1.23762 0.25976 0.32035 0.38401 1.17430 0.81408 0.72718 0.55653 0.83227 0.91044 0.88680 0.05675 0.08873 0.05195 1.17472 0.81391 0.77548 0.38501 0.90603 0.73788 0.73093 0.05311 0.02286 0.10449 1.17422 0.81431 0.72528 0.68526 0.89405 0.93808 0.88891 0.17741 0.26129 0.15275 1.17421 0.81429 0.72433 0.69336 0.91959 0.89275 0.91142 0.20098 0.17974 0.21651 1.17426 0.81432 0.74713 0.66576 0.96266 0.77953 0.93181 0.19696 0.09695 0.18843 1.17425 0.81427 0.74699 0.66367 0.72106 0.97478 0.98088 0.05796 0.19941 0.21543 1.17425 0.81427 0.74772 0.66095 0.76607 0.97082 0.94150 0.08156 0.19376 0.18941 0.52299 0.25443 0.51156 0.24359 0.51529 0.27713 0.51509 0.25851 0.51404 0.24958 0.51564 0.28233 0.51292 0.25433 0.51793 0.25219 0.51519 0.24910 0.52028 0.25827 0.51708 0.25633 0.52225 0.25679 0.51926 0.24749 0.51762 0.25350 0.51888 0.24679 0.52325 0.26571 -1.7509 1.2685 -0.3131 2.1847 -55.4663 -59.2531 -66.1248 2.6530 -0.8900 -2.1404 4.8151 1.0283 -5.8434 2.6530 -0.8900 -2.1404 -16.6195 13.0963 4.0218 -5.5848 -2.6738 -2.4422 -5.8727 -2.9123 2.4238 2.4529 -927.1838 -570.0160 -426.8393 4.5082 5.8508 4.5494 0.6619 0.5599 -11.0204 -255.3913 -222.1720 -168.9957 -4.3178 -0.3919 3.4363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395602 0.000000 2.331187 2.396954 0.000000 2.529612 2.402438 2.441409 0.000000 1.468685 1.456924 1.443653 1.549317 0.000000 2.958682 3.781024 2.988729 1.544260 2.542146 0.000000 3.875844 2.902784 2.914754 1.545715 2.548674 2.552113 0.000000 1.469257 2.895835 3.688705 3.054450 2.477070 3.543444 4.489665 0.000000 2.988691 1.470738 2.838333 3.763622 2.467701 4.998776 4.172598 3.600450 0.000000 2.596851 3.442537 1.473413 3.689742 2.518023 3.863527 4.358411 4.054981 3.398655 0.000000 2.793471 2.553728 3.368540 1.108511 2.144691 2.179239 2.164474 2.745886 3.997783 4.544465 0.000000 3.329960 4.157268 2.695857 2.185959 2.822985 1.104849 2.794340 4.251689 5.194626 3.415298 3.097016 0.000000 3.968693 4.577910 3.995784 2.186056 3.503572 1.105142 2.799348 4.315371 5.901460 4.938804 2.514563 1.789713 0.000000 2.606233 4.079380 3.359131 2.210142 2.781938 1.104577 3.525282 3.009704 5.187386 3.900708 2.553267 1.786975 1.791980 0.000000 4.187763 2.557346 3.269404 2.195755 2.794250 3.514041 1.102524 4.685051 3.736781 4.737555 2.495957 3.815281 3.801297 4.377145 0.000000 4.702671 3.887329 3.928660 2.186989 3.509270 2.780047 1.105777 5.141202 5.221286 5.326366 2.517004 3.115698 2.570868 3.805696 1.795210 0.000000 4.160313 3.332134 2.587472 2.188073 2.807015 2.819109 1.103948 5.064432 4.352348 3.952076 3.086660 2.609247 3.181762 3.830571 1.788862 1.793466 0.000000 2.058825 3.772989 4.377951 4.089731 3.363954 4.384637 5.545661 1.101560 4.165128 4.402917 3.832211 5.003543 5.176049 3.665651 5.751022 6.211750 6.046016 0.000000 2.129716 2.484596 3.992438 3.258699 2.662775 4.138752 4.478123 1.105308 3.150028 4.548529 2.753432 4.889862 4.837761 3.828562 4.413867 5.152506 5.164848 1.810128 0.000000 2.136703 3.495242 4.144629 2.895149 2.895411 3.102397 4.382522 1.107505 4.474711 4.655580 2.397122 3.991969 3.658592 2.475732 4.727958 4.815846 5.061125 1.802062 1.808197 0.000000 2.678606 2.137675 3.142295 4.190035 2.741326 5.225280 4.908706 3.212800 1.107301 3.278708 4.374677 5.437869 6.201989 5.183298 4.628305 5.943531 5.092602 3.504632 2.887048 4.238043 0.000000 3.493002 2.125060 2.572703 4.078990 2.784618 5.209758 4.240802 4.411456 1.105027 3.029077 4.560404 5.177195 6.139802 5.513027 3.852384 5.335297 4.141665 4.964096 4.128533 5.244516 1.810748 0.000000 3.907337 2.058274 3.857799 4.454091 3.364768 5.823258 4.694305 4.229019 1.100937 4.490072 4.499802 6.109815 6.634768 6.050855 4.030715 5.672656 4.986511 4.784285 3.524832 5.075593 1.807702 1.806438 0.000000 2.487735 4.026069 2.136124 3.803342 2.845286 3.581695 4.723775 3.868890 4.180205 1.103165 4.606725 3.135208 4.646693 3.367716 5.276268 5.570370 4.398202 4.081574 4.599314 4.330620 3.897905 4.003902 5.279697 0.000000 3.675054 4.212229 2.041596 4.382363 3.377049 4.475970 4.753737 5.140140 4.071560 1.101976 5.345159 3.800797 5.478720 4.660128 5.144286 5.692262 4.108104 5.502794 5.600284 5.695735 4.087845 3.431548 5.108480 1.811469 0.000000 2.665817 3.404016 2.150763 4.269351 2.845506 4.660830 5.004177 3.981119 2.941378 1.104939 4.958230 4.381391 5.758265 4.583150 5.190917 6.035558 4.721378 4.160064 4.347731 4.794132 2.564022 2.629610 3.990686 1.796096 1.808259 0.000000 1.3976439 1.0987603 1.0553610 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= 131 131 132 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4190 LenP2D= 14695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.40D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.057056489443 -501.129413063952 -0.072356574509 -501.307714911336 -0.178301847384 -501.312323232772 -0.004608321436 -501.314854392069 -0.002531159297 -501.314971016199 -0.000116624129 -501.314978894519 -0.000007878321 -501.314980095039 -0.000001200519 -501.315035776722 -0.000055681683 -501.315036040958 -0.000000264236 -501.315036016515 0.000000024442 -501.315036101905 -0.000000085389 -501.315036102449 -0.000000000544 -501.315036102518 -0.000000000070 -501.315036102535 -0.000000000016 -501.315036103 15 4.995110590346e+02 -2.454515806005e+03 8.128065463295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88857260e-01 4.99071316e-01 -1.23172539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030585408 -0.019554150 0.024795001 0.028684338 0.004102479 -0.002732143 0.018759167 0.020913918 -0.008321847 0.002240113 -0.018311361 -0.011561792 0.044741601 -0.013115960 -0.004852350 -0.003386008 0.003382014 0.003433737 -0.003515057 -0.003903459 -0.004125697 -0.000305418 0.022576387 -0.003910242 -0.026418568 0.012501664 -0.021613520 -0.011842285 -0.018129875 0.029604813 -0.004892914 0.008258056 -0.001404053 -0.003097701 -0.004164141 0.002052607 0.005792729 0.000223041 -0.004295424 -0.002249952 0.004625794 0.005660615 -0.004343383 -0.000394612 -0.004800103 0.007012203 0.001038718 -0.000695738 -0.001937367 -0.004590714 0.003522714 -0.004572025 0.003217444 0.004770905 -0.000341440 -0.000696002 -0.008824854 0.009426414 0.001770739 -0.002794963 -0.002301757 -0.000091355 0.008522944 -0.004432058 -0.006744794 0.006135723 -0.001308283 0.004875653 -0.006932531 -0.005347236 0.005592885 -0.001835817 0.002881553 -0.003333011 0.006892455 -0.008661257 -0.000049360 -0.006690438 0.044741601 0.011703138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.340280702763 -501.340312671564 -0.000031968801 -501.340312494066 0.000000177498 -501.340428713906 -0.000116219840 -501.340428867307 -0.000000153401 -501.340428899528 -0.000000032221 -501.340428948509 -0.000000048981 -501.340428948925 -0.000000000416 -501.340428949019 -0.000000000094 -501.340428949018 0.000000000001 -501.340428949039 -0.000000000021 -501.340428949 11 4.989029677316e+02 -2.440892400583e+03 8.065606845855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 O O O O O O O O O O O O O O O O O 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 -18.767779 -18.763488 -18.761379 -10.036316 -9.936701 -9.931078 -9.930027 -9.898789 -9.872832 -9.865331 -0.988314 -0.907542 -0.906279 -0.718701 -0.653098 -0.623356 -0.615395 -0.598518 -0.546332 -0.491513 -0.458884 -0.454539 -0.426285 -0.400724 -0.386731 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29.116840 29.116527 15.964241 15.958523 15.958914 15.958340 15.957861 15.956895 15.956804 2.301415 2.656428 2.670420 1.470809 1.598647 1.595704 1.634698 1.396477 1.564500 1.682595 1.566244 1.637168 1.216052 1.050479 1.267467 1.263818 1.163957 1.134105 1.176696 1.142671 1.175495 1.037527 1.433515 1.973008 1.328825 1.295475 1.992808 2.088704 2.207103 2.344572 2.322397 1.878193 1.995209 1.918334 1.269120 1.239149 1.196383 1.235134 1.132095 1.222367 1.664784 1.441868 1.628748 1.456973 1.322041 1.476222 1.142333 1.379380 1.354425 1.427159 1.182860 1.715833 1.322409 1.723241 1.463427 1.354372 1.115397 1.420380 1.602351 1.354086 2.079991 1.787499 1.564553 1.607012 2.148460 1.308108 1.930115 1.514061 1.592025 2.262997 2.557614 2.254937 2.098513 2.013628 1.867611 2.100174 1.769286 2.310355 2.539627 2.556676 2.740212 2.684688 2.853356 2.928007 3.062629 2.861665 3.042685 2.763716 3.049275 2.846128 2.690511 2.722651 2.617095 2.787661 2.697873 2.693850 2.634856 2.690554 2.686673 2.660965 2.652773 2.722329 2.674723 2.789027 2.953450 2.777440 2.673872 3.075754 3.156779 5.347347 5.473576 5.388429 57.395795 57.389327 57.392629 57.399642 57.403861 57.396456 57.379519 105.842683 105.841141 105.846013 4.989029677316D+02 PT1722.500S Sun May 7 04:00:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.231555 -0.245611 -0.248442 -0.099038 0.295578 -0.711576 -0.727175 -0.557809 -0.548713 -0.540300 0.222576 0.244847 0.207582 0.226407 0.236383 0.202029 0.232748 0.229876 0.235703 0.221446 0.226595 0.220960 0.233244 0.228877 0.234327 0.211041 0.00000 -9.93108 -9.93003 -9.89879 -9.87283 -9.86533 -0.98831 -0.90754 -0.90628 -0.71870 -0.65310 -0.62336 -0.61540 -0.59852 -0.54633 -0.49151 -0.45888 -0.45454 -0.42629 -0.40072 -0.38673 -0.37971 -0.37532 -0.36889 -0.36253 -0.36065 -0.33742 -0.32153 -0.31071 -0.30035 -0.28567 -0.28401 -0.26402 -0.25825 -0.22652 -0.21498 -0.20750 0.05109 0.05746 0.06557 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127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85936 0.93917 0.92269 1.30484 0.94279 1.17140 0.47685 0.15377 0.39467 1.13239 0.85932 0.94217 0.91984 0.98848 1.32610 1.10105 0.19784 0.48399 0.32969 1.13233 0.85940 0.93696 0.92017 1.21921 1.09939 1.11001 0.38924 0.35057 0.29316 1.17432 0.81410 0.72685 0.56400 0.83442 0.90559 0.88044 0.05535 0.10480 0.03925 1.17477 0.81384 0.77917 0.38537 0.90678 0.72329 0.72910 0.03942 0.02644 0.03800 1.17425 0.81432 0.72346 0.69750 0.90001 0.92796 0.87864 0.19827 0.24398 0.15361 1.17424 0.81432 0.72407 0.70118 0.91679 0.88219 0.90861 0.20061 0.17192 0.21406 1.17435 0.81432 0.74645 0.67920 0.95458 0.72441 0.95423 0.20017 0.07658 0.20284 1.17435 0.81429 0.74571 0.67649 0.69996 0.96615 0.96738 0.06895 0.20436 0.21293 1.17438 0.81431 0.74969 0.67217 0.86636 0.97052 0.78625 0.15570 0.19963 0.11375 0.51605 0.26933 0.50850 0.26108 0.51116 0.27666 0.51105 0.26827 0.50938 0.24977 0.51125 0.28972 0.50847 0.25954 0.51360 0.26064 0.50955 0.24989 0.51411 0.27035 0.51224 0.27130 0.51133 0.25183 0.51422 0.25790 0.51192 0.25235 0.51437 0.26539 0.51486 0.26898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.297914 -0.280861 -0.310421 -0.099109 0.383815 -0.712008 -0.707997 -0.527144 -0.530575 -0.502757 0.214626 0.230419 0.212182 0.220688 0.240850 0.199032 0.231991 0.225764 0.240567 0.215534 0.216466 0.236838 0.227879 0.235729 0.220246 0.216161 0.00000 -4.32953701e-01 5.61347295e-01 2.66900442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1005 1.4268 0.6784 1.9254 -56.9762 -59.8510 -63.5161 1.4365 0.0685 -1.6846 3.1382 0.2634 -3.4016 1.4365 0.0685 -1.6846 -10.7548 15.7570 16.7903 -3.4326 -1.0019 -1.5097 -7.7524 -3.9913 9.2560 2.6586 -856.4367 -554.5424 -530.2855 32.1851 1.8777 29.7687 -8.6786 2.5665 -15.8250 -244.4845 -225.3369 -183.2489 -7.3650 -6.6082 14.4716 0 -501.3404289 2.159E-9 3.155E-5 2.3332078,0.1958287,-2.5290365,1.068,0.0509648,-1.2524757 C01 [X(C7H16O3)] -0.4329537 0.5613473 0.2669004 @ 0.000030844 -0.000004940 -0.000094932 -0.000084163 0.000044131 -0.000094093 0.000020204 -0.000008571 -0.000009289 -0.000016272 -0.000005372 -0.000023601 0.000012480 0.000025603 0.000180036 -0.000011877 0.000000228 -0.000010208 -0.000003364 -0.000009935 0.000000856 -0.000008833 -0.000048467 0.000015486 0.000083365 -0.000042683 0.000026973 -0.000008460 0.000007274 -0.000009234 -0.000001477 0.000004660 -0.000006615 0.000005797 0.000007503 0.000000505 0.000000331 0.000006660 -0.000006242 0.000003548 0.000010182 -0.000002883 -0.000003633 -0.000002855 0.000006442 -0.000001394 -0.000000571 -0.000000188 0.000003367 -0.000000672 0.000001725 0.000001989 0.000001474 -0.000006685 -0.000007364 0.000000215 -0.000009172 -0.000000963 0.000005531 -0.000014792 -0.000018430 0.000007103 0.000008469 -0.000004786 -0.000006700 0.000019155 0.000000818 -0.000010565 0.000007668 0.000000061 0.000008020 0.000003551 0.000006147 0.000006800 0.000014603 0.000002066 0.000005947 0.000002465 132.0731 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000040495 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21783.inp" -scrdir="/scratch/" chk=000040495-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 000040495 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000058 0.041616 0.015336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.320057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.0883065965 132 304 132 41 41 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395603 0.000000 2.331187 2.396953 0.000000 2.529611 2.402438 2.441409 0.000000 1.468685 1.456924 1.443653 1.549317 0.000000 2.958681 3.781024 2.988729 1.544260 2.542146 0.000000 3.875845 2.902784 2.914754 1.545715 2.548674 2.552113 0.000000 1.469257 2.895836 3.688705 3.054450 2.477070 3.543444 4.489666 0.000000 2.988691 1.470738 2.838333 3.763622 2.467701 4.998775 4.172599 3.600451 0.000000 2.596852 3.442537 1.473414 3.689743 2.518024 3.863528 4.358411 4.054982 3.398654 0.000000 2.793471 2.553728 3.368540 1.108511 2.144691 2.179239 2.164475 2.745886 3.997783 4.544466 0.000000 3.329960 4.157269 2.695858 2.185959 2.822985 1.104848 2.794340 4.251689 5.194626 3.415299 3.097016 0.000000 3.968692 4.577909 3.995783 2.186055 3.503571 1.105141 2.799348 4.315370 5.901460 4.938804 2.514563 1.789713 0.000000 2.606233 4.079381 3.359131 2.210142 2.781938 1.104577 3.525282 3.009704 5.187386 3.900708 2.553268 1.786974 1.791979 0.000000 4.187763 2.557346 3.269404 2.195755 2.794249 3.514041 1.102524 4.685051 3.736781 4.737555 2.495957 3.815282 3.801297 4.377146 0.000000 4.702672 3.887328 3.928660 2.186990 3.509270 2.780047 1.105776 5.141202 5.221286 5.326366 2.517005 3.115698 2.570869 3.805697 1.795210 0.000000 4.160313 3.332134 2.587472 2.188073 2.807015 2.819109 1.103947 5.064432 4.352348 3.952076 3.086660 2.609247 3.181762 3.830571 1.788862 1.793466 0.000000 2.058824 3.772990 4.377951 4.089731 3.363954 4.384637 5.545661 1.101560 4.165127 4.402917 3.832211 5.003543 5.176048 3.665651 5.751022 6.211750 6.046016 0.000000 2.129716 2.484597 3.992438 3.258700 2.662775 4.138752 4.478123 1.105308 3.150028 4.548529 2.753432 4.889862 4.837761 3.828563 4.413867 5.152506 5.164849 1.810129 0.000000 2.136702 3.495242 4.144628 2.895149 2.895410 3.102397 4.382523 1.107504 4.474710 4.655579 2.397122 3.991968 3.658591 2.475733 4.727958 4.815847 5.061124 1.802062 1.808197 0.000000 2.678606 2.137675 3.142294 4.190034 2.741326 5.225280 4.908706 3.212801 1.107300 3.278708 4.374676 5.437868 6.201989 5.183298 4.628304 5.943530 5.092602 3.504633 2.887048 4.238043 0.000000 3.493002 2.125060 2.572703 4.078990 2.784618 5.209757 4.240802 4.411456 1.105027 3.029077 4.560404 5.177195 6.139801 5.513027 3.852384 5.335297 4.141665 4.964096 4.128533 5.244515 1.810748 0.000000 3.907337 2.058274 3.857799 4.454091 3.364768 5.823259 4.694305 4.229020 1.100938 4.490072 4.499802 6.109815 6.634768 6.050856 4.030715 5.672656 4.986511 4.784286 3.524833 5.075593 1.807703 1.806438 0.000000 2.487735 4.026069 2.136124 3.803342 2.845287 3.581695 4.723775 3.868890 4.180205 1.103166 4.606724 3.135208 4.646692 3.367716 5.276268 5.570370 4.398202 4.081574 4.599314 4.330620 3.897905 4.003902 5.279698 0.000000 3.675054 4.212229 2.041597 4.382363 3.377049 4.475970 4.753737 5.140140 4.071560 1.101976 5.345159 3.800797 5.478720 4.660128 5.144286 5.692262 4.108104 5.502793 5.600284 5.695734 4.087844 3.431548 5.108480 1.811469 0.000000 2.665817 3.404017 2.150763 4.269352 2.845507 4.660830 5.004178 3.981120 2.941378 1.104939 4.958230 4.381392 5.758265 4.583151 5.190917 6.035558 4.721378 4.160064 4.347731 4.794132 2.564022 2.629610 3.990686 1.796097 1.808259 0.000000 C7H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,7,8,9,10,4,5,1,2,3/E:(1,2)(3,4,5)(8,9,10)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3976438 1.0987603 1.0553609 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= 4278 NPrTT= 21168 LenC2= 4190 LenP2D= 14695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.40D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.100183856667 -501.166806903074 -0.066623046407 -501.332518448224 -0.165711545150 -501.337382356877 -0.004863908653 -501.340112301289 -0.002729944412 -501.340187093941 -0.000074792652 -501.340191303235 -0.000004209294 -501.340192400799 -0.000001097564 -501.340402186829 -0.000209786031 -501.340402618882 -0.000000432053 -501.340402591028 0.000000027854 -501.340402649047 -0.000000058019 -501.340402650771 -0.000000001723 -501.340402650968 -0.000000000197 -501.340402650993 -0.000000000025 -501.340402650998 -0.000000000005 -501.340402651 16 4.989031963211e+02 -2.440892730756e+03 8.065608251870e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714884. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.61D-15 1.23D-09 XBig12= 7.13D+01 1.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.61D-15 1.23D-09 XBig12= 1.26D+01 5.53D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 1.77D-02 1.51D-02. 78 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 2.36D-06 1.30D-04. 34 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 7.96D-11 7.62D-07. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 2.61D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.015 0.725 86.596 0.848 -0.124 84.061 127.688 -0.267 133.317 -1.268 -1.970 134.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.300S Sun May 7 04:04:42 2017 -18.76777 -18.76348 -18.76139 -10.03631 -9.93669 -9.93107 -9.93003 -9.89878 -9.87282 -9.86532 -0.98831 -0.90754 -0.90628 -0.71870 -0.65310 -0.62335 -0.61539 -0.59852 -0.54633 -0.49151 -0.45888 -0.45454 -0.42628 -0.40072 -0.38673 -0.37970 -0.37533 -0.36889 -0.36253 -0.36064 -0.33742 -0.32153 -0.31071 -0.30035 -0.28567 -0.28401 -0.26402 -0.25824 -0.22652 -0.21498 -0.20750 0.05110 0.05747 0.06556 0.09243 0.10412 0.11635 0.12342 0.12971 0.14228 0.14692 0.15117 0.15696 0.16053 0.16545 0.17237 0.17975 0.18633 0.19268 0.20022 0.20483 0.21528 0.21715 0.21920 0.23408 0.23766 0.24878 0.25512 0.27227 0.30338 0.30747 0.31385 0.32212 0.32798 0.33926 0.34597 0.35738 0.36769 0.36968 0.39574 0.42001 0.43969 0.48730 0.52005 0.53350 0.53939 0.56582 0.67907 0.70941 0.73883 0.77434 0.83034 0.84970 0.86885 0.89673 0.91649 0.92459 0.94117 0.98074 0.98926 1.00355 1.05858 1.06191 1.06858 1.07433 1.08106 1.10651 1.12273 1.13679 1.14850 1.16311 1.16770 1.18734 1.20282 1.21554 1.24790 1.30641 1.32564 1.39338 1.71805 1.77416 1.86872 22.41975 22.52690 22.53412 22.56330 22.60030 22.65808 22.68320 41.55805 41.58477 41.60838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.297977 -0.280887 -0.310443 -0.099278 0.384023 -0.711928 -0.707899 -0.527013 -0.530642 -0.502575 0.214633 0.230374 0.212171 0.220660 0.240832 0.198998 0.231947 0.225717 0.240559 0.215517 0.216444 0.236863 0.227898 0.235684 0.220205 0.216117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.297977 -0.280887 -0.310443 0.115355 0.384023 -0.048724 -0.036121 0.154780 0.150564 0.169431 0.00000 -5.25619356e-01 5.27591069e-01 1.38946661e-01 9.00153188e+01 7.24623231e-01 8.65955539e+01 8.47692071e-01 -1.24285816e-01 8.40613715e+01 -15.2168 -5.3296 -0.0014 -0.0012 -0.0008 18.9298 75.0206 92.1742 115.4963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.9153 92.1730 115.4442 123.0780 155.5896 170.6317 174.6227 196.4640 199.9972 223.2411 227.4001 247.1748 284.6081 320.5780 347.3898 395.1926 447.7526 496.5408 538.4843 593.1986 656.3234 884.0439 892.1081 906.5758 937.9356 964.1607 991.2724 995.4874 1016.0792 1076.6568 1110.1627 1114.2174 1119.3560 1134.2690 1136.6025 1149.3761 1157.3251 1177.3876 1226.2546 1305.9864 1335.6790 1376.9723 1396.1731 1417.5728 1426.8667 1432.9502 1451.6872 1459.9637 1460.5835 1463.6197 1472.5319 1474.4986 1480.2402 1482.4037 1490.2852 1498.7874 2964.5613 2967.9096 2984.4694 2985.3160 2989.2402 2995.8896 3058.1438 3062.9978 3079.3590 3081.0542 3084.7863 3087.1700 3106.0345 3108.2388 3111.3610 3113.6226 2.4496 2.7556 2.6147 2.1086 1.1211 1.5892 1.1311 1.6232 1.1127 2.3572 1.7349 1.6946 3.7460 2.7693 3.6071 4.3811 2.8936 5.1809 4.6388 3.1730 4.9076 2.8191 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