Gaussian 09 GINC-KIMIK2065 CBGUSER 000278628 EM64L-G09RevD.01 25-Mar-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 195.58079999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18471.inp" -scrdir="/scratch/" chk=000278628.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 5 8 4 6 7 5 9 8 15 8 10 11 12 13 16 14 17 13 18 14 19 20 21 1.7707 1.1977 1.4362 1.4306 1.3994 1.5032 1.3669 1.5696 1.113 1.4928 1.3693 1.4334 1.4328 1.4352 1.0885 1.433 1.0902 1.3764 1.0888 1.3785 1.09 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 5 1 1 1 4 4 8 3 3 8 3 3 11 2 2 5 4 4 13 6 6 14 7 7 13 7 7 14 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 5 9 9 4 8 15 8 15 15 8 10 10 11 12 12 5 6 6 13 16 16 14 17 17 13 18 18 14 19 19 11 20 20 12 21 21 113.051 123.516 123.4325 107.7803 118.9601 133.2595 111.3644 107.8926 108.5456 105.0874 113.091 110.7246 107.3172 119.3654 133.3162 116.254 116.0814 127.6641 124.0705 129.1804 106.7462 118.4628 122.1327 119.4029 118.2378 121.9326 119.8295 120.2375 118.8239 120.9384 120.5183 118.743 120.7386 122.5678 117.4313 120.0007 122.364 117.6775 119.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 9 9 9 3 3 5 5 1 1 4 4 15 15 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 16 16 6 6 17 17 7 7 18 18 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 9 5 9 8 10 8 10 11 12 11 12 1 8 15 1 8 15 13 16 13 16 2 6 2 6 2 6 2 5 2 5 14 17 14 17 13 18 13 18 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 21 -0.7855 179.2943 179.4699 -0.4503 -0.0853 -179.7447 179.6596 0.0002 0.1274 179.8919 -179.591 0.1734 117.8239 1.2637 -119.6247 -62.2719 -178.8321 60.2794 0.4534 -179.0825 -179.4423 1.0219 60.3423 -120.2279 179.2575 -1.3127 -58.3106 121.1192 -179.7305 0.8788 -0.1385 -179.5292 -0.2085 179.7074 -179.7616 0.1543 0.1692 -179.988 -179.5635 0.2792 -0.1346 179.9605 179.5985 -0.3064 -0.1712 179.9509 179.3776 -0.5003 0.2492 -179.9014 -179.6686 0.1809 -0.1535 179.7214 -179.9929 -0.118 -0.0717 -179.9179 179.8313 -0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4900 LenP2D= 17142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.01225 0.01548 0.01679 0.01764 0.01824 0.01893 0.01937 0.01965 0.02026 0.02054 0.02081 0.02157 0.02216 0.02310 0.02836 0.04217 0.06634 0.09682 0.12992 0.14798 0.16000 0.16000 0.16000 0.16003 0.16010 0.20081 0.22047 0.22256 0.22940 0.23336 0.23964 0.24116 0.24900 0.25025 0.25133 0.30733 0.32343 0.32700 0.34685 0.34711 0.34800 0.34844 0.34901 0.35019 0.35181 0.37956 0.38140 0.39107 0.40313 0.41450 0.43611 0.47389 0.48217 0.49562 0.50308 0.93850 RFO step: Lambda=-7.61048805D-08. 1 2 0.00015554 0.00000003 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.60626 2.36875 2.69859 2.69439 2.69422 2.85124 2.63486 2.97614 2.07937 2.81794 2.64377 2.71326 2.71341 2.71840 2.06864 2.70809 2.06846 2.65296 2.07123 2.66133 2.07202 2.07035 2.07011 1.97277 2.15959 2.15076 1.88537 2.07408 2.32374 1.95156 1.89658 1.80200 1.82749 2.02938 1.95658 1.88093 2.09243 2.30958 2.03187 2.02518 2.22613 2.18374 2.24191 1.85723 2.07032 2.12068 2.09210 2.05922 2.11402 2.10995 2.09392 2.09372 2.09554 2.10707 2.08769 2.08843 2.13659 2.06766 2.07893 2.13167 2.07415 2.07736 0.00965 -3.13151 3.13975 -0.00141 0.01810 3.13839 -3.11206 0.00822 0.00110 -3.13880 3.13005 -0.00985 2.01912 -0.03136 -2.20071 -1.12300 3.10971 0.94036 0.00214 -3.12559 -3.13888 0.01658 1.11982 -2.04629 -3.07562 0.04146 -0.86059 2.25649 3.07920 -0.03679 -0.03741 3.12979 -0.00078 -3.14122 3.11337 -0.02707 -0.00164 3.14031 3.13804 -0.00320 0.00441 -3.13823 -3.13527 0.00528 -0.00282 -3.14130 3.12515 -0.01334 -0.00446 3.13934 3.13599 -0.00339 0.00257 3.14103 -3.13938 -0.00091 0.00256 -3.14125 -3.13799 0.00139 -0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00011 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 -0.00010 -0.00010 -0.00003 0.00007 -0.00001 0.00050 0.00004 0.00008 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 -0.00007 -0.00005 0.00006 0.00005 -0.00011 0.00024 -0.00004 0.00028 -0.00013 -0.00017 -0.00020 0.00001 0.00003 -0.00004 0.00009 0.00009 -0.00018 0.00002 0.00005 -0.00007 0.00001 0.00011 -0.00012 0.00000 0.00015 -0.00016 -0.00004 -0.00008 0.00012 -0.00006 -0.00008 0.00014 -0.00004 -0.00009 0.00013 -0.00002 -0.00012 0.00014 0.00013 0.00024 -0.00003 0.00008 -0.00024 -0.00016 -0.00008 0.00001 0.00006 0.00009 -0.00012 -0.00009 0.00004 0.00003 0.00048 -0.00009 -0.00010 0.00035 -0.00018 -0.00003 -0.00004 0.00011 -0.00019 -0.00038 0.00002 -0.00018 -0.00039 -0.00059 0.00005 0.00025 -0.00006 0.00015 0.00006 -0.00002 0.00017 0.00009 -0.00007 -0.00007 -0.00011 -0.00011 0.00010 -0.00002 0.00014 0.00002 0.00017 0.00008 0.00002 -0.00007 -0.00004 -0.00009 0.00004 -0.00001 -0.00004 0.00005 -0.00004 0.00005 -0.00004 0.00001 0.00008 0.00013 0.00011 0.00000 -0.00009 -0.00002 0.00001 -0.00015 0.00003 0.00014 -0.00008 -0.00012 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00009 -0.00012 -0.00020 0.00001 0.00020 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00010 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00007 0.00002 -0.00016 -0.00007 0.00016 -0.00007 0.00024 0.00002 0.00007 -0.00007 -0.00002 -0.00017 -0.00013 -0.00004 -0.00018 -0.00023 -0.00014 -0.00029 -0.00009 0.00016 0.00003 0.00028 -0.00027 0.00007 -0.00022 0.00012 0.00004 0.00038 0.00019 -0.00017 0.00045 0.00009 0.00009 -0.00001 -0.00019 -0.00029 0.00008 -0.00017 0.00025 0.00000 0.00021 0.00014 0.00004 -0.00003 0.00025 0.00016 0.00000 -0.00008 -0.00006 -0.00011 0.00005 -0.00001 -0.00024 -0.00016 0.00000 0.00009 -0.00010 -0.00005 -0.00003 0.00002 -0.00012 0.00001 -0.00019 -0.00012 -0.00001 -0.00008 0.00002 0.00064 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00006 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00009 -0.00007 0.00005 0.00008 -0.00013 0.00034 -0.00016 0.00007 -0.00011 0.00003 -0.00018 0.00002 0.00005 -0.00008 0.00011 0.00009 -0.00020 -0.00002 0.00014 -0.00012 0.00001 0.00007 -0.00009 0.00001 0.00015 -0.00016 -0.00004 -0.00007 0.00011 -0.00005 -0.00008 0.00013 -0.00007 -0.00006 0.00013 -0.00003 -0.00013 0.00016 0.00006 0.00026 -0.00019 0.00001 -0.00009 -0.00022 0.00016 0.00003 0.00013 0.00002 -0.00015 -0.00026 -0.00008 0.00000 0.00030 -0.00032 -0.00024 0.00006 -0.00027 0.00013 -0.00001 0.00039 -0.00046 -0.00031 -0.00020 -0.00005 -0.00035 -0.00020 0.00024 0.00008 0.00039 0.00024 0.00015 -0.00003 -0.00002 -0.00020 0.00001 -0.00024 0.00014 -0.00011 0.00031 0.00012 0.00018 -0.00001 0.00042 0.00024 0.00002 -0.00015 -0.00010 -0.00020 0.00008 -0.00002 -0.00028 -0.00011 -0.00004 0.00014 -0.00014 -0.00004 0.00005 0.00015 3.60613 2.36876 2.69840 2.69427 2.69420 2.85116 2.63489 2.97678 2.07934 2.81790 2.64376 2.71324 2.71342 2.71842 2.06865 2.70815 2.06845 2.65300 2.07123 2.66132 2.07202 2.07035 2.07011 1.97293 2.15950 2.15069 1.88543 2.07415 2.32360 1.95190 1.89642 1.80207 1.82739 2.02941 1.95640 1.88095 2.09248 2.30950 2.03198 2.02527 2.22594 2.18373 2.24205 1.85711 2.07033 2.12075 2.09202 2.05922 2.11417 2.10979 2.09388 2.09365 2.09565 2.10702 2.08761 2.08856 2.13652 2.06759 2.07907 2.13164 2.07402 2.07752 0.00971 -3.13125 3.13956 -0.00140 0.01801 3.13817 -3.11190 0.00825 0.00123 -3.13878 3.12990 -0.01011 2.01903 -0.03136 -2.20041 -1.12332 3.10947 0.94042 0.00187 -3.12545 -3.13889 0.01697 1.11936 -2.04659 -3.07582 0.04141 -0.86095 2.25628 3.07944 -0.03670 -0.03702 3.13003 -0.00062 -3.14125 3.11336 -0.02727 -0.00163 3.14007 3.13818 -0.00331 0.00472 -3.13811 -3.13509 0.00527 -0.00240 -3.14106 3.12517 -0.01349 -0.00456 3.13914 3.13607 -0.00341 0.00229 3.14092 -3.13941 -0.00078 0.00242 -3.14129 -3.13794 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.000771 0.000156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.890714e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 5 8 4 6 7 5 9 8 15 8 10 11 12 13 16 14 17 13 18 14 19 20 21 1.9083 1.2535 1.428 1.4258 1.4257 1.5088 1.3943 1.5749 1.1004 1.4912 1.399 1.4358 1.4359 1.4385 1.0947 1.4331 1.0946 1.4039 1.096 1.4083 1.0965 1.0956 1.0955 -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 = 0.0001|-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 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 4 4 6 3 3 5 1 1 1 4 4 8 3 3 8 3 3 11 2 2 5 4 4 13 6 6 14 7 7 13 7 7 14 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 5 9 9 4 8 15 8 15 15 8 10 10 11 12 12 5 6 6 13 16 16 14 17 17 13 18 18 14 19 19 11 20 20 12 21 21 113.0317 123.7354 123.2295 108.0239 118.8359 133.1402 111.8163 108.6661 103.2469 104.7077 116.2749 112.1038 107.7691 119.8874 132.329 116.4173 116.0345 127.5481 125.1192 128.4521 106.4114 118.6207 121.5058 119.8688 117.9844 121.1244 120.8911 119.9728 119.9615 120.0657 120.726 119.6159 119.658 122.4178 118.468 119.114 122.1358 118.8402 119.0239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 9 9 9 3 3 5 5 1 1 4 4 15 15 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 16 16 6 6 17 17 7 7 18 18 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 9 5 9 8 10 8 10 11 12 11 12 1 8 15 1 8 15 13 16 13 16 2 6 2 6 2 6 2 5 2 5 14 17 14 17 13 18 13 18 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 0.5528 -179.4221 179.8942 -0.0807 1.0372 179.8165 -178.3081 0.4712 0.0632 -179.8399 179.3387 -0.5644 115.6869 -1.7967 -126.0911 -64.3432 178.1731 53.8787 0.1229 -179.0829 -179.8444 0.9498 64.161 -117.2435 -176.2202 2.3753 -49.3083 129.2872 176.4252 -2.1078 -2.1432 179.3237 -0.0444 -179.9788 178.3832 -1.5512 -0.0937 179.9265 179.7965 -0.1833 0.2526 -179.8072 -179.638 0.3023 -0.1614 -179.9832 179.0577 -0.7641 -0.2557 179.8709 179.6789 -0.1945 0.1472 179.9679 -179.8731 -0.0524 0.1467 -179.9802 -179.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.58079999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150142 0.000000 3.658751 3.524348 0.000000 2.708175 3.591242 1.436200 0.000000 1.770716 2.450426 2.375004 1.503161 0.000000 3.712030 2.433577 1.430649 2.391330 2.458149 0.000000 4.895619 4.832723 1.399414 2.498113 3.723952 2.492230 0.000000 2.703131 1.197729 2.355151 2.439553 1.569609 1.492831 3.704744 0.000000 3.420499 4.925495 2.415003 1.366912 2.635168 3.657615 2.870937 3.797117 0.000000 4.969783 3.189607 2.417233 3.663877 3.816616 1.369297 2.873248 2.628339 4.821338 0.000000 5.313021 5.916769 2.405710 2.827859 4.301946 3.756236 1.433351 4.730374 2.465963 4.300104 0.000000 5.926811 5.239269 2.402958 3.759960 4.747440 2.819084 1.432769 4.281872 4.296863 2.463447 2.572358 0.000000 4.710533 5.936611 2.746326 2.407913 3.878798 4.172125 2.436411 4.747947 1.435168 5.053190 1.376427 3.796007 0.000000 5.943299 4.582713 2.748908 4.179954 4.768555 2.405260 2.441098 3.866474 5.054332 1.433011 3.800540 1.378484 4.870825 0.000000 2.372283 2.814804 3.155732 2.193263 1.112956 3.224044 4.441464 2.222323 3.049962 4.530739 4.910092 5.482298 4.354851 5.503549 0.000000 3.409427 5.419133 3.423601 2.153106 2.981038 4.543420 3.958541 4.396231 1.088453 5.786680 3.433830 5.385238 2.185926 6.116463 3.156791 0.000000 5.443632 3.120062 3.424467 4.545533 4.407207 2.154690 3.962936 2.974407 5.784305 1.090206 5.390288 3.437154 6.115295 2.190044 5.048166 6.696342 0.000000 6.366526 6.918198 3.394376 3.916544 5.388533 4.655628 2.178224 5.746415 3.454145 4.981337 1.088760 2.839466 2.149618 4.201513 5.983267 4.329638 6.056900 0.000000 6.907304 6.326353 3.392857 4.660757 5.764782 3.908972 2.177794 5.369559 4.979525 3.451822 2.838388 1.089959 4.197610 2.150382 6.479635 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97405 1.01151 1.08419 0.92640 1.79743 1.80006 1.79099 0.22774 0.22762 0.22814 0.85608 0.88837 0.77602 0.83280 0.90215 0.67950 1.13245 0.85918 0.97903 0.82887 1.17301 1.26910 0.96253 0.24020 0.34245 0.32466 1.17430 0.81358 0.75225 0.52029 0.94109 0.92514 0.76455 -0.04349 0.09252 0.22336 1.17432 0.81376 0.75741 0.32520 0.89080 0.94054 0.78474 -0.24769 -0.12781 0.18885 1.17431 0.81389 0.71020 0.89117 0.87443 0.89114 0.86243 0.11462 0.19713 0.20895 1.17430 0.81375 0.75529 0.40781 0.90514 0.93980 0.79061 -0.11144 -0.13960 0.22109 1.17431 0.81381 0.75830 0.39891 0.92668 0.92872 0.77711 -0.34106 -0.12994 0.19065 1.17457 0.81366 0.79111 0.31055 0.90209 0.89492 0.69380 0.10323 0.13422 0.15606 1.17434 0.81403 0.75099 0.56820 0.91735 0.95544 0.76006 0.09652 0.16003 0.22532 1.17437 0.81400 0.75475 0.56759 0.92361 0.95825 0.73821 0.12986 0.13374 0.21093 1.17435 0.81401 0.75320 0.54084 0.94639 0.91622 0.76508 0.19780 0.08106 0.24205 1.17438 0.81398 0.75695 0.53870 0.95092 0.91998 0.74644 0.20228 0.08009 0.23414 1.17439 0.81413 0.75698 0.50682 0.91328 0.94754 0.75529 0.00093 0.10247 0.23839 1.17439 0.81413 0.75646 0.51042 0.91232 0.94811 0.75726 -0.01778 0.11388 0.24014 0.50118 0.18956 0.51706 0.21851 0.51436 0.21244 0.51782 0.23544 0.51715 0.23453 0.51745 0.25096 0.51696 0.24775 4.7315 0.6289 -0.9044 4.8580 -91.1090 -76.8251 -88.9882 -4.1193 3.4131 -3.1137 -5.4682 8.8156 -3.3474 -4.1193 3.4131 -3.1137 128.9082 -35.8230 -19.7673 39.9999 1.3660 -5.9814 7.2403 -10.7125 -6.4679 4.3395 -2008.3562 -1295.9640 -185.1882 48.6487 60.4725 90.6113 -41.3377 45.8902 -18.3918 -568.9798 -360.7767 -296.5764 -23.4194 21.3376 25.8450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.58079999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339690 0.000000 3.760774 3.576198 0.000000 2.838736 3.653024 1.428032 0.000000 1.908348 2.514541 2.376792 1.508813 0.000000 3.805133 2.473788 1.425809 2.380213 2.455812 0.000000 5.012551 4.901906 1.425720 2.516613 3.752965 2.508692 0.000000 2.836536 1.253490 2.356755 2.442015 1.574906 1.491188 3.729825 0.000000 3.559632 5.014784 2.429818 1.394310 2.664142 3.672281 2.892518 3.826887 0.000000 5.071405 3.213421 2.445024 3.684798 3.842026 1.399023 2.904310 2.643967 4.865592 0.000000 5.441288 5.997980 2.432215 2.859274 4.339726 3.773826 1.435796 4.761592 2.491084 4.334075 0.000000 6.030736 5.291926 2.427231 3.775720 4.773249 2.838977 1.435874 4.302860 4.321247 2.486781 2.576056 0.000000 4.837723 6.025580 2.772139 2.436175 3.910339 4.193467 2.458953 4.780509 1.438514 5.101829 1.403888 3.823272 0.000000 6.043219 4.610638 2.782091 4.204502 4.795908 2.427434 2.472137 3.881404 5.099213 1.433060 3.834215 1.408314 4.923119 0.000000 2.411417 2.841126 3.215401 2.226475 1.100355 3.277448 4.533956 2.235012 3.086037 4.617633 5.000431 5.580635 4.414457 5.602745 0.000000 3.537006 5.503925 3.438078 2.176622 3.002808 4.555900 3.986661 4.421331 1.094678 5.830886 3.470237 5.415841 2.199114 6.164186 3.155527 0.000000 5.520655 3.104274 3.446729 4.556803 4.416413 2.176802 3.998801 2.973688 5.822648 1.094580 5.428421 3.474926 6.162915 2.205092 5.110527 6.731603 0.000000 6.494884 7.010031 3.436306 3.955023 5.434441 4.690993 2.198796 5.790165 3.478405 5.033187 1.096048 2.864478 2.171176 4.256635 6.084064 4.364051 6.116465 0.000000 7.020659 6.382861 3.430765 4.693955 5.803788 3.935130 2.195460 5.398075 5.021370 3.471908 2.858750 1.096467 4.244383 2.171121 6.593565 6.102195 4.368901 2.712311 0.000000 5.589703 7.057428 3.867702 3.419483 4.827304 5.288356 3.448066 5.822642 2.184510 6.181037 2.160532 4.726513 1.095581 5.918507 5.224507 2.505979 7.249017 2.486069 4.977130 0.000000 7.042140 5.373561 3.877536 5.299495 5.839198 3.416393 3.457306 4.804221 6.176870 2.183615 4.731264 2.163416 5.914423 1.095455 6.629541 7.248661 2.523523 4.981821 2.482362 6.866466 0.000000 0.9019729 0.5988319 0.3844054 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4892 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -995.775659373471 -995.769635944776 0.006023428695 -995.893917862729 -0.124281917953 -995.940689156210 -0.046771293481 -995.965908069200 -0.025218912989 -995.966575229936 -0.000667160737 -995.966645837312 -0.000070607376 -995.966669718338 -0.000023881025 -995.966672300369 -0.000002582032 -995.966651115903 0.000021184467 -995.966651019178 0.000000096725 -995.966651323061 -0.000000303883 -995.966651491045 -0.000000167984 -995.966651505484 -0.000000014440 -995.966651506221 -0.000000000736 -995.966651506323 -0.000000000102 -995.966651506349 -0.000000000027 -995.966651506336 0.000000000014 -995.966651506 18 9.927819864352e+02 -4.151735209921e+03 1.257421827104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86151439e+00 2.47424774e-01 -3.55837955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.030147952 0.021638719 0.033408996 -0.070845880 -0.048983225 -0.003082799 -0.021121490 0.003365987 -0.002452528 -0.001138522 -0.025930854 -0.002754522 0.018056120 -0.007139961 -0.031157844 -0.003979070 0.026334066 -0.001100689 0.011777440 0.000979049 0.001117030 0.065865025 0.037916835 -0.003285874 0.007704009 0.015173470 -0.000609948 0.007400102 -0.020889942 0.002085556 0.011412486 -0.016925086 0.002024118 0.012392730 0.016914618 0.000057804 -0.007174454 0.018092853 -0.001486341 -0.010756320 -0.019022926 0.000075917 0.000497342 -0.002431999 0.006076627 -0.002427244 0.003583966 -0.000433094 -0.002329476 -0.002363654 -0.000002100 0.005144071 0.001517087 0.000422860 0.004343047 -0.001656277 0.000590754 0.002848308 0.002266624 0.000115009 0.002479730 -0.002439350 0.000391067 0.070845880 0.018561772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.980690892861 -995.980718828372 -0.000027935511 -995.980716646084 0.000002182288 -995.980719375919 -0.000002729835 -995.980719452244 -0.000000076325 -995.980719473344 -0.000000021100 -995.980719474512 -0.000000001168 -995.980719474612 -0.000000000100 -995.980719474628 -0.000000000015 -995.980719474647 -0.000000000020 -995.980719475 10 9.920165400166e+02 -4.121784842835e+03 1.242919690561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693160 -18.773416 -10.007936 -9.979085 -9.942546 -9.940368 -9.938093 -9.937261 -9.936381 -9.935126 -9.934667 -9.933186 -9.932213 -9.931864 -9.171484 -6.997792 -6.983484 -6.983229 -0.967971 -0.839298 -0.785569 -0.769399 -0.740163 -0.699738 -0.681028 -0.647816 -0.602723 -0.577897 -0.550838 -0.519558 -0.484678 -0.471325 -0.447527 -0.436599 -0.423945 -0.418153 -0.397666 -0.388956 -0.380383 -0.368137 -0.363933 -0.353607 -0.347711 -0.327571 -0.320163 -0.308730 -0.280717 -0.262275 -0.256290 -0.248061 -0.220696 -0.216679 -0.121547 -0.096505 -0.064423 -0.010297 -0.009093 0.042911 0.085590 0.092530 0.101739 0.105742 0.118105 0.119221 0.124881 0.138494 0.154725 0.163898 0.180715 0.191780 0.194205 0.206053 0.224770 0.231784 0.242675 0.255948 0.260131 0.273887 0.277529 0.287842 0.292770 0.309655 0.316666 0.323278 0.324862 0.330293 0.339955 0.344394 0.348314 0.364805 0.367333 0.381328 0.384812 0.394381 0.401908 0.413939 0.422801 0.431226 0.443894 0.454925 0.474593 0.486474 0.489589 0.503782 0.516593 0.524555 0.559844 0.578315 0.588463 0.597608 0.609507 0.617740 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0.69734 -0.41012 0.77889 1.15778 -0.53165 1.30645 -0.39931 0.58627 -1.22919 -1.10207 -0.28826 -0.47622 -0.47343 -0.48813 -0.50114 1.87747 -0.86631 -0.89996 -0.50636 0.56182 0.19323 -1.80818 0.83749 0.47282 0.18682 -0.15624 -0.48142 0.24937 -0.41994 1.11145 -0.31128 0.36982 -0.10129 -0.55675 -0.00094 0.03039 -0.25796 -2.40890 2.10743 -0.03160 -1.52690 1.54194 0.22743 0.24396 0.40391 2.64804 -1.70815 0.11563 -0.00089 0.01658 -0.04428 0.03215 -0.04094 0.06493 0.00884 -0.11209 -0.01140 0.01597 0.01813 0.05052 0.02979 0.07271 -0.05088 -0.01305 0.02155 0.00578 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22401 0.97442 1.01180 1.08545 0.93238 1.79676 1.79980 1.79026 0.22827 0.22807 0.22878 0.84164 0.87997 0.75942 0.86404 0.93001 0.71690 1.13256 0.85909 0.98271 0.85635 1.15158 1.25173 0.95540 0.27024 0.35871 0.33643 1.17432 0.81359 0.75280 0.52322 0.93487 0.92770 0.76021 -0.05250 0.06061 0.22482 1.17433 0.81379 0.75561 0.36356 0.88477 0.93524 0.78684 -0.25067 -0.13955 0.19260 1.17447 0.81387 0.71475 0.90133 0.86448 0.87783 0.81430 0.11828 0.20460 0.20713 1.17432 0.81378 0.75434 0.42793 0.89991 0.93360 0.78911 -0.11860 -0.13433 0.22027 1.17434 0.81384 0.75775 0.41473 0.91603 0.92552 0.77568 -0.33252 -0.13176 0.19380 1.17465 0.81371 0.78983 0.34623 0.88662 0.88148 0.68546 0.09547 0.11441 0.17005 1.17438 0.81404 0.75211 0.57798 0.91311 0.94648 0.75089 0.09914 0.15574 0.22711 1.17440 0.81402 0.75552 0.57489 0.92018 0.94831 0.73214 0.12403 0.13572 0.21222 1.17439 0.81403 0.75291 0.56098 0.94121 0.90855 0.75702 0.19265 0.07798 0.24383 1.17442 0.81401 0.75622 0.56028 0.94459 0.91164 0.74014 0.19922 0.07461 0.23721 1.17442 0.81416 0.75709 0.51922 0.90864 0.93877 0.75073 0.00373 0.10319 0.24186 1.17442 0.81415 0.75672 0.52209 0.90805 0.93930 0.75224 -0.01478 0.11322 0.24371 0.50484 0.18282 0.51377 0.22487 0.51147 0.21480 0.51412 0.24085 0.51399 0.24045 0.51488 0.25461 0.51449 0.25133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O C C C C C C C C C C C C H H H H H H H -0.035821 -0.154804 -0.119653 0.483478 -0.691029 0.239665 0.492608 0.042103 -0.410987 -0.391447 -0.423561 -0.412338 -0.211821 -0.209120 0.312336 0.261364 0.273735 0.245027 0.245557 0.230519 0.234186 0.00000 2.10679234e+00 2.86463976e-01 -3.62587922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3549 0.7281 -0.9216 5.4822 -91.8245 -76.6137 -89.8923 -4.2777 3.4187 -3.9812 -5.7143 9.4964 -3.7821 -4.2777 3.4187 -3.9812 137.7210 -35.0962 -21.9008 43.5052 2.5032 -5.7650 9.2484 -10.4266 -7.3501 6.0935 -2068.7843 -1316.6259 -211.8488 49.1284 67.4742 91.2188 -54.4019 53.6077 -25.9267 -582.2317 -378.2794 -306.8509 -33.2407 23.6881 25.1644 0 -995.9807195 4.919E-9 3.875E-5 -4.24846,7.0603527,-2.8118926,-3.1803747,2.5417044,-2.9598882 C01 [X(C12H7Cl1O1)] 2.1067923 0.286464 -0.3625879 @ -0.000015295 -0.000021922 -0.000010816 -0.000020041 -0.000000603 -0.000000369 -0.000085195 0.000018859 0.000010717 0.000036838 -0.000096834 0.000011952 0.000046307 0.000185769 0.000011979 0.000041189 0.000056464 0.000012379 -0.000030236 0.000014022 -0.000015220 0.000026729 -0.000148797 -0.000012601 -0.000011818 0.000003953 -0.000039692 -0.000033256 0.000004720 -0.000027393 0.000015457 -0.000027799 -0.000011212 0.000011128 0.000000465 0.000018243 -0.000001458 0.000019618 0.000025844 0.000025089 0.000005020 -0.000010528 -0.000000979 -0.000015465 0.000007881 0.000002165 0.000006470 0.000015006 0.000014846 -0.000009323 0.000001850 -0.000000634 -0.000006527 0.000008796 0.000001881 0.000012208 -0.000001918 -0.000011221 0.000005909 0.000006997 -0.000011497 -0.000006208 -0.000001896 195.58079999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278628 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19025.inp" -scrdir="/scratch/" chk=000278628-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 000278628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000050 0.005403 0.001376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.358987e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.8678836735 162 376 162 52 52 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 21 21 21 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 0 195.58079999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339690 0.000000 3.760775 3.576197 0.000000 2.838736 3.653024 1.428033 0.000000 1.908348 2.514541 2.376793 1.508813 0.000000 3.805133 2.473788 1.425808 2.380213 2.455812 0.000000 5.012552 4.901906 1.425720 2.516614 3.752966 2.508691 0.000000 2.836536 1.253489 2.356756 2.442016 1.574906 1.491189 3.729826 0.000000 3.559633 5.014784 2.429819 1.394309 2.664142 3.672280 2.892518 3.826887 0.000000 5.071405 3.213421 2.445023 3.684799 3.842026 1.399024 2.904310 2.643967 4.865591 0.000000 5.441288 5.997980 2.432215 2.859274 4.339727 3.773825 1.435796 4.761593 2.491084 4.334074 0.000000 6.030737 5.291926 2.427230 3.775720 4.773249 2.838977 1.435873 4.302860 4.321247 2.486781 2.576055 0.000000 4.837723 6.025580 2.772140 2.436175 3.910339 4.193467 2.458954 4.780510 1.438513 5.101829 1.403889 3.823272 0.000000 6.043219 4.610638 2.782090 4.204502 4.795908 2.427434 2.472136 3.881404 5.099213 1.433060 3.834214 1.408314 4.923119 0.000000 2.411416 2.841126 3.215402 2.226476 1.100355 3.277448 4.533957 2.235013 3.086037 4.617633 5.000431 5.580635 4.414457 5.602745 0.000000 3.537005 5.503925 3.438078 2.176621 3.002808 4.555899 3.986662 4.421331 1.094678 5.830885 3.470237 5.415840 2.199113 6.164186 3.155526 0.000000 5.520656 3.104274 3.446729 4.556804 4.416414 2.176803 3.998801 2.973689 5.822649 1.094581 5.428421 3.474927 6.162915 2.205092 5.110528 6.731603 0.000000 6.494884 7.010031 3.436306 3.955022 5.434441 4.690993 2.198796 5.790165 3.478404 5.033187 1.096047 2.864478 2.171176 4.256635 6.084063 4.364051 6.116465 0.000000 7.020659 6.382861 3.430765 4.693956 5.803788 3.935130 2.195460 5.398075 5.021370 3.471908 2.858749 1.096467 4.244383 2.171120 6.593565 6.102195 4.368901 2.712311 0.000000 5.589703 7.057428 3.867702 3.419482 4.827303 5.288356 3.448066 5.822642 2.184510 6.181037 2.160532 4.726512 1.095581 5.918507 5.224507 2.505979 7.249017 2.486069 4.977131 0.000000 7.042140 5.373560 3.877536 5.299495 5.839198 3.416393 3.457305 4.804221 6.176870 2.183615 4.731264 2.163417 5.914424 1.095455 6.629541 7.248660 2.523522 4.981821 2.482362 6.866467 0.000000 C12H7ClO 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 0 195.58079999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,4,6,3,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:21ClO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5s6;s4;s6;s7;s7;s9s11;s10s12;s5;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9019729 0.5988318 0.3844054 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= 5253 NPrTT= 26879 LenC2= 4892 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -995.797212721443 -995.714067670684 0.083145050759 -995.892480600963 -0.178412930279 -995.949535661126 -0.057055060163 -995.978828173799 -0.029292512674 -995.980246920546 -0.001418746747 -995.980642370683 -0.000395450137 -995.980707260345 -0.000064889662 -995.980717414881 -0.000010154536 -995.980742215077 -0.000024800196 -995.980741576311 0.000000638767 -995.980742435448 -0.000000859137 -995.980742471383 -0.000000035935 -995.980742527575 -0.000000056192 -995.980742530619 -0.000000003044 -995.980742530691 -0.000000000072 -995.980742530707 -0.000000000016 -995.980742530719 -0.000000000013 -995.980742531 18 9.920165631704e+02 -4.121784828379e+03 1.242919639005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337942. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.67D-15 1.52D-09 XBig12= 5.67D+02 1.37D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.67D-15 1.52D-09 XBig12= 1.50D+02 1.68D+00. 63 vectors produced by pass 2 Test12= 8.67D-15 1.52D-09 XBig12= 1.10D+00 9.93D-02. 63 vectors produced by pass 3 Test12= 8.67D-15 1.52D-09 XBig12= 9.29D-04 4.01D-03. 57 vectors produced by pass 4 Test12= 8.67D-15 1.52D-09 XBig12= 4.81D-07 5.61D-05. 12 vectors produced by pass 5 Test12= 8.67D-15 1.52D-09 XBig12= 3.48D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.52D-09 XBig12= 3.82D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.828 -0.695 175.864 8.604 -4.076 66.703 398.960 10.977 398.077 32.314 -9.240 114.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.500S 2018-03-25T07:34:35.000+02:00 -100.69316 -18.77341 -10.00794 -9.97908 -9.94254 -9.94038 -9.93809 -9.93726 -9.93639 -9.93513 -9.93466 -9.93318 -9.93221 -9.93186 -9.17148 -6.99779 -6.98348 -6.98323 -0.96797 -0.83930 -0.78557 -0.76940 -0.74016 -0.69974 -0.68103 -0.64782 -0.60272 -0.57790 -0.55084 -0.51956 -0.48468 -0.47133 -0.44753 -0.43660 -0.42394 -0.41815 -0.39767 -0.38896 -0.38038 -0.36813 -0.36393 -0.35361 -0.34771 -0.32757 -0.32016 -0.30873 -0.28072 -0.26228 -0.25630 -0.24806 -0.22070 -0.21668 -0.12154 -0.09651 -0.06443 -0.01029 -0.00909 0.04291 0.08559 0.09255 0.10174 0.10574 0.11809 0.11922 0.12488 0.13849 0.15473 0.16390 0.18070 0.19177 0.19422 0.20603 0.22475 0.23176 0.24270 0.25599 0.26014 0.27390 0.27749 0.28782 0.29272 0.30966 0.31666 0.32331 0.32489 0.33031 0.33998 0.34439 0.34832 0.36482 0.36738 0.38134 0.38478 0.39439 0.40189 0.41395 0.42283 0.43121 0.44390 0.45494 0.47460 0.48647 0.48956 0.50378 0.51659 0.52455 0.55982 0.57831 0.58847 0.59762 0.60951 0.61774 0.63024 0.66750 0.68552 0.71351 0.72159 0.73618 0.75582 0.75846 0.77948 0.80569 0.83980 0.85913 0.88548 0.92943 0.93597 0.96192 0.97534 0.98365 0.99301 1.05464 1.06303 1.11310 1.13557 1.15821 1.16620 1.19469 1.22727 1.23661 1.30172 1.40753 1.42765 1.69075 5.90640 5.91323 5.93124 8.68712 22.23219 22.46498 22.50486 22.55757 22.57038 22.58810 22.60876 22.66102 22.67503 22.69846 22.74729 22.79067 41.53581 217.56185 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 Cl O C C C C C C C C C C C C H H H H H H H -0.035818 -0.154788 -0.119749 0.483567 -0.691029 0.239719 0.492497 0.042130 -0.410983 -0.391418 -0.423555 -0.412332 -0.211800 -0.209131 0.312339 0.261370 0.273718 0.245014 0.245542 0.230518 0.234187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O C C C C C C C C C C C C -0.035818 -0.154788 -0.119749 0.483567 -0.378690 0.239719 0.492497 0.042130 -0.149612 -0.117700 -0.178541 -0.166790 0.018719 0.025056 0.00000 1.95069453e+00 8.83168416e-01 -2.59462910e-01 1.79827565e+02 -6.95102553e-01 1.75864366e+02 8.60438453e+00 -4.07633441e+00 6.67025160e+01 -7.2327 -4.0946 0.0006 0.0021 0.0027 9.2573 46.8865 116.6399 157.9959 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 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