Gaussian 09 GINC-KIMIK2102 CBGUSER 000007766 EM64L-G09RevD.01 14-Apr-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 108.0517 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000007766.chk nprocshared=8 mem=21GB #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 000007766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 5 8 8 6 9 10 7 11 12 13 14 15 16 17 18 1.4315 1.3624 1.4313 1.3624 1.2236 1.5138 1.0956 1.0957 1.5139 1.0957 1.0957 1.0936 1.095 1.095 1.0936 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 6 6 9 2 2 2 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 2 1 2 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 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 115.5711 115.5767 109.0048 109.4668 109.4639 109.7458 109.7432 109.4021 109.0071 109.4641 109.4685 109.7419 109.7472 109.3978 110.9552 110.6121 110.6073 108.8357 108.8427 106.8737 110.9577 110.6044 110.6124 108.8368 108.8416 106.8737 108.0055 126.0002 125.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 8 8 8 5 5 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 8 8 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 9 10 2 3 7 11 12 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 179.9946 -59.957 59.9512 -179.9556 0.0039 -179.9946 -59.9512 59.9529 179.9556 -0.0039 -179.9975 -59.1064 59.106 60.1266 -178.9824 -60.7699 -60.1265 60.7645 178.9769 -179.9969 -59.1081 59.1027 60.1313 -178.9798 -60.769 -60.1166 60.7722 178.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2233 LenP2D= 7905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.68D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00583 0.01275 0.01278 0.02189 0.02189 0.04504 0.05507 0.05520 0.05580 0.05617 0.05689 0.05825 0.05826 0.10148 0.10391 0.11293 0.13533 0.13640 0.15870 0.16000 0.16000 0.16000 0.16000 0.16403 0.20039 0.21920 0.22925 0.25000 0.25000 0.26590 0.30104 0.30968 0.33145 0.34157 0.34160 0.34166 0.34235 0.34242 0.34248 0.34273 0.34398 0.34593 0.37735 0.40787 0.52077 0.52464 0.86868 RFO step: Lambda=-4.74772763D-07. 1 2 0.00057442 0.00000043 0.00000085 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.82865 2.61168 2.82864 2.61168 2.36982 2.87966 2.08827 2.08827 2.87966 2.08827 2.08827 2.08852 2.08441 2.08441 2.08852 2.08441 2.08441 2.00046 2.00046 1.85767 1.89172 1.89175 1.96538 1.96538 1.88932 1.85768 1.89175 1.89172 1.96537 1.96538 1.88932 1.91442 1.93585 1.93584 1.89226 1.89226 1.89209 1.91442 1.93584 1.93585 1.89226 1.89226 1.89209 1.88000 2.20159 2.20159 -3.14154 -1.02339 1.02347 -3.14089 -0.00055 3.14152 -1.02350 1.02337 3.14089 0.00055 3.14156 -1.05184 1.05179 1.07113 -3.12227 -1.01865 -1.07115 1.01863 3.12226 -3.14157 -1.05179 1.05184 1.07114 -3.12226 -1.01864 -1.07113 1.01865 3.12228 0.00024 0.00002 0.00024 0.00002 -0.00011 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00005 0.00010 0.00010 0.00005 0.00010 0.00010 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00007 0.00006 0.00000 -0.00002 0.00002 0.00007 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00064 0.00004 0.00064 0.00004 0.00001 -0.00017 -0.00011 -0.00011 -0.00018 -0.00011 -0.00011 -0.00001 -0.00009 -0.00009 -0.00001 -0.00009 -0.00009 -0.00022 -0.00022 -0.00003 -0.00024 -0.00026 0.00015 0.00015 0.00020 -0.00003 -0.00026 -0.00024 0.00015 0.00015 0.00020 0.00019 -0.00009 -0.00009 -0.00004 -0.00004 0.00006 0.00019 -0.00009 -0.00009 -0.00004 -0.00004 0.00006 0.00022 -0.00011 -0.00011 -0.00001 0.00002 -0.00002 -0.00059 0.00050 0.00001 0.00002 -0.00002 0.00059 -0.00050 0.00001 0.00003 -0.00001 0.00024 0.00026 0.00022 -0.00024 -0.00022 -0.00026 -0.00001 0.00001 -0.00003 0.00024 0.00026 0.00022 -0.00025 -0.00022 -0.00027 0.00050 0.00001 0.00050 0.00001 -0.00009 0.00016 0.00011 0.00011 0.00016 0.00011 0.00011 0.00014 0.00032 0.00032 0.00014 0.00032 0.00032 0.00006 0.00005 -0.00047 -0.00008 -0.00010 0.00011 0.00011 0.00040 -0.00047 -0.00011 -0.00008 0.00012 0.00012 0.00040 -0.00013 0.00027 0.00027 -0.00001 -0.00001 -0.00040 -0.00013 0.00027 0.00027 -0.00001 -0.00001 -0.00040 -0.00048 0.00024 0.00024 -0.00001 -0.00019 0.00018 -0.00011 0.00005 0.00001 -0.00018 0.00019 0.00011 -0.00004 0.00001 0.00009 -0.00006 0.00035 0.00042 0.00028 -0.00035 -0.00028 -0.00042 -0.00001 0.00006 -0.00009 0.00035 0.00042 0.00028 -0.00035 -0.00028 -0.00043 0.00114 0.00005 0.00114 0.00004 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00013 0.00023 0.00023 0.00013 0.00023 0.00023 -0.00016 -0.00017 -0.00051 -0.00033 -0.00036 0.00026 0.00026 0.00059 -0.00051 -0.00037 -0.00033 0.00027 0.00026 0.00060 0.00006 0.00018 0.00018 -0.00005 -0.00004 -0.00034 0.00006 0.00018 0.00018 -0.00005 -0.00004 -0.00033 -0.00025 0.00013 0.00013 -0.00002 -0.00017 0.00016 -0.00070 0.00054 0.00002 -0.00016 0.00017 0.00070 -0.00054 0.00002 0.00012 -0.00007 0.00060 0.00069 0.00050 -0.00059 -0.00050 -0.00069 -0.00002 0.00007 -0.00012 0.00060 0.00069 0.00050 -0.00060 -0.00051 -0.00069 2.82979 2.61172 2.82978 2.61172 2.36974 2.87965 2.08827 2.08827 2.87965 2.08827 2.08827 2.08865 2.08464 2.08464 2.08865 2.08464 2.08464 2.00030 2.00030 1.85717 1.89139 1.89139 1.96564 1.96564 1.88992 1.85717 1.89139 1.89139 1.96564 1.96564 1.88992 1.91448 1.93602 1.93602 1.89222 1.89222 1.89175 1.91448 1.93602 1.93602 1.89222 1.89221 1.89175 1.87975 2.20172 2.20172 -3.14156 -1.02356 1.02363 -3.14159 -0.00001 3.14154 -1.02365 1.02354 3.14159 0.00001 3.14159 -1.05172 1.05172 1.07173 -3.12159 -1.01814 -1.07174 1.01813 3.12158 -3.14159 -1.05172 1.05172 1.07174 -3.12158 -1.01814 -1.07173 1.01815 3.12159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000056 0.001890 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.710474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 5 8 8 6 9 10 7 11 12 13 14 15 16 17 18 1.4969 1.382 1.4969 1.382 1.2541 1.5238 1.1051 1.1051 1.5239 1.1051 1.1051 1.1052 1.103 1.103 1.1052 1.103 1.103 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 5 1 1 1 6 6 9 2 2 2 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 2 1 2 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 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 114.618 114.6182 106.4369 108.3874 108.3893 112.6079 112.6077 108.2502 106.4372 108.3895 108.3877 112.6074 112.6077 108.25 109.6883 110.9158 110.9156 108.4185 108.4185 108.4086 109.6883 110.9156 110.9159 108.4187 108.4184 108.4085 107.7159 126.1421 126.142 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 8 4 4 8 8 8 5 5 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 8 8 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 9 10 2 3 7 11 12 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -179.9972 -58.6359 58.6406 -179.9599 -0.0316 179.9959 -58.642 58.6345 179.9597 0.0314 179.9984 -60.266 60.263 61.3713 -178.8932 -58.3642 -61.3722 58.3634 178.8924 -179.9985 -60.2629 60.2661 61.3718 -178.8926 -58.3636 -61.371 58.3646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.204500 0.000000 2.305003 2.304963 0.000000 1.431528 3.529794 2.716279 0.000000 3.529617 1.431305 2.716192 4.722100 0.000000 2.398381 4.591101 4.205329 1.513796 5.926141 0.000000 4.590994 2.398297 4.205329 5.926239 1.513870 6.952000 0.000000 1.362397 1.362419 1.223600 2.364112 2.364012 3.659196 3.659196 0.000000 2.072466 3.877778 2.691422 1.095646 4.920347 2.147724 6.203904 2.644454 0.000000 2.072506 3.877288 2.691372 1.095746 4.919506 2.147765 6.202909 2.644413 1.788501 0.000000 3.877139 2.072314 2.691281 4.919506 1.095746 6.202814 2.147813 2.644320 5.189718 4.870900 0.000000 3.877663 2.072337 2.691305 4.920360 1.095704 6.203835 2.147849 2.644381 4.872700 5.189718 1.788501 0.000000 3.355839 5.559092 4.835070 2.161417 6.836974 1.093618 7.945875 4.502897 2.496653 2.496663 7.044969 7.046120 0.000000 2.655792 4.696774 4.631588 2.158165 6.066345 1.094995 6.965722 3.945885 3.062297 2.496371 6.275954 6.522737 1.779960 0.000000 2.655715 4.697106 4.631562 2.158102 6.066945 1.094993 6.966520 3.945854 2.496322 3.062316 6.522369 6.277568 1.780035 1.759000 0.000000 5.558994 3.355735 4.835070 6.837074 2.161514 7.945875 1.093618 4.502897 7.046188 7.045079 2.496780 2.496744 8.909800 7.988582 7.989469 0.000000 4.697007 2.655699 4.631581 6.067055 2.158191 6.966532 1.095073 3.945876 6.277624 6.522486 3.062405 2.496453 7.989491 7.031399 6.808600 1.780035 0.000000 4.696638 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-0.93405 -0.71842 0.16293 -0.89526 1.11363 -1.32738 0.75034 -0.92873 -0.18005 -0.50190 0.21179 0.20031 0.07441 -0.06468 0.06916 0.09626 -0.03159 -0.07287 -0.05812 -0.10059 0.10070 -0.00439 -0.00633 0.00790 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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.13228 0.85938 0.94946 0.86297 0.98142 1.19546 1.28504 0.11765 0.37575 0.45711 1.13228 0.85938 0.94944 0.86291 0.98145 1.19553 1.28506 0.11757 0.37575 0.45710 1.13248 0.85923 0.97331 0.83978 1.29815 1.04974 1.05741 0.43260 0.21474 0.39845 1.17433 0.81426 0.74989 0.57544 0.73229 0.89946 0.98719 0.02112 0.09675 0.19896 1.17433 0.81426 0.74988 0.57542 0.73236 0.89947 0.98718 0.02109 0.09676 0.19896 1.17418 0.81434 0.72714 0.67257 0.89474 0.90250 0.94080 0.15572 0.16548 0.23281 1.17418 0.81434 0.72714 0.67259 0.89473 0.90248 0.94079 0.15574 0.16550 0.23280 1.17441 0.81432 0.80529 0.11418 0.83137 0.85957 0.80369 0.03550 0.11768 0.15135 0.51822 0.25715 0.51818 0.25723 0.51818 0.25725 0.51820 0.25721 0.51147 0.27373 0.51222 0.25571 0.51222 0.25572 0.51147 0.27373 0.51219 0.25579 0.51225 0.25566 -0.0011 -0.2614 -0.0018 0.2614 -34.4446 -55.2563 -46.7104 -0.0005 0.0000 0.0034 11.0258 -9.7859 -1.2400 -0.0005 0.0000 0.0034 -0.0137 -4.9442 0.0078 -0.0011 4.8864 -0.0075 -0.0013 2.0687 0.0022 0.0005 -1515.9163 -255.2225 -67.8440 -0.0051 0.0003 -0.0006 0.0114 -0.0036 -0.0045 -311.4407 -283.4666 -46.2390 0.0013 -0.0018 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.232153 0.000000 2.350973 2.350972 0.000000 1.496858 3.613040 2.767187 0.000000 3.613036 1.496852 2.767187 4.844411 0.000000 2.419412 4.640465 4.255573 1.523850 6.029342 0.000000 4.640465 2.419412 4.255576 6.029346 1.523851 7.024770 0.000000 1.382039 1.382041 1.254053 2.423660 2.423659 3.695440 3.695443 0.000000 2.122570 3.935495 2.707652 1.105064 5.005699 2.199542 6.277083 2.677448 0.000000 2.122595 3.935128 2.707370 1.105064 5.005049 2.199539 6.276341 2.677512 1.790864 0.000000 3.935133 2.122592 2.707393 5.005063 1.105064 6.276343 2.199537 2.677524 5.235449 4.918951 0.000000 3.935492 2.122569 2.707636 5.005694 1.105065 6.277084 2.199541 2.677441 4.920274 5.235421 1.790862 0.000000 3.393102 5.623926 4.897230 2.162956 6.952304 1.105199 8.032825 4.554545 2.548205 2.548208 7.128905 7.129737 0.000000 2.671433 4.741204 4.677120 2.176897 6.167363 1.103021 7.035672 3.976899 3.113055 2.546886 6.347947 6.596215 1.791217 0.000000 2.671404 4.741498 4.677279 2.176893 6.167881 1.103021 7.036324 3.976849 2.546889 3.113050 6.596017 6.349186 1.791217 1.789337 0.000000 5.623924 3.393100 4.897229 6.952306 2.162956 8.032824 1.105199 4.554545 7.129737 7.128898 2.548202 2.548201 9.011655 8.071500 8.072231 0.000000 4.741495 2.671406 4.677272 6.167879 2.176895 7.036325 1.103021 3.976847 6.349171 6.596011 3.113049 2.546891 8.072230 7.103122 6.874702 1.791219 0.000000 4.741210 2.671436 4.677135 6.167378 2.176898 7.035676 1.103021 3.976911 6.596225 6.347965 2.546884 3.113055 8.071507 6.873400 7.103117 1.791215 1.789337 0.000000 5.9513935 0.8477554 0.7563999 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= 97 97 97 97 97 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2231 LenP2D= 7853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.30D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.440174315026 -421.414497637291 0.025676677736 -421.601590851409 -0.187093214119 -421.558302170923 0.043288680486 -421.653076948723 -0.094774777800 -421.681669343556 -0.028592394833 -421.681945559373 -0.000276215816 -421.681947788563 -0.000002229191 -421.682005064516 -0.000057275953 -421.682005083262 -0.000000018745 -421.682005102835 -0.000000019573 -421.682005122126 -0.000000019291 -421.682005125119 -0.000000002993 -421.682005125207 -0.000000000088 -421.682005125213 -0.000000000006 -421.682005125217 -0.000000000004 -421.682005125 16 4.203056687437e+02 -1.765921789688e+03 5.348403148882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13733574. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48228468e-04 -1.02828014e-01 -7.05459972e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012176980 -0.025716735 0.000043185 -0.012299986 -0.025785690 0.000045518 -0.000006589 0.044067903 0.000007522 -0.026100900 0.011974971 -0.000068356 0.026219805 0.012031429 -0.000045059 0.004129958 -0.009153965 0.000006945 -0.004151337 -0.009127018 0.000103699 0.000014273 -0.024118034 -0.000068467 0.000910951 0.007335888 0.003575008 0.000921604 0.007297921 -0.003531083 -0.000908866 0.007302374 -0.003534598 -0.000899875 0.007314630 0.003548365 -0.005108520 0.003949958 0.000001390 -0.000953870 -0.002834148 -0.005719844 -0.000971283 -0.002829250 0.005723185 0.005105476 0.003952914 -0.000006390 0.000969502 -0.002801096 0.005681693 0.000952676 -0.002862052 -0.005762711 0.044067903 0.010992813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.688356232989 -421.689255527889 -0.000899294900 -421.689203209296 0.000052318592 -421.689267069819 -0.000063860523 -421.689268397384 -0.000001327565 -421.689282622662 -0.000014225277 -421.689282643193 -0.000000020531 -421.689282657780 -0.000000014588 -421.689282674226 -0.000000016446 -421.689282678428 -0.000000004202 -421.689282678521 -0.000000000093 -421.689282678536 -0.000000000015 -421.689282679 12 4.197647947174e+02 -1.752574613385e+03 5.286369199518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13732628. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 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 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 -18.806943 -18.806938 -18.759402 -10.063854 -9.959486 -9.959478 -9.895947 -9.895945 -1.038726 -0.957557 -0.932008 -0.717396 -0.692660 -0.599369 -0.560468 -0.515550 -0.483374 -0.449136 -0.426847 -0.413334 -0.384185 -0.371664 -0.368132 -0.351724 -0.344636 -0.330420 -0.316404 -0.316226 -0.299606 -0.258380 -0.252097 -0.235798 -0.022218 0.027582 0.077214 0.085931 0.098453 0.104452 0.113511 0.145778 0.161872 0.161932 0.162882 0.166940 0.185860 0.187937 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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 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 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 H 1S|2S|10 H 1S|2S|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 1.13241 0.85927 0.95548 0.88586 0.96534 1.17136 1.27940 0.14751 0.38031 0.46550 1.13241 0.85927 0.95547 0.88586 0.96534 1.17136 1.27940 0.14750 0.38031 0.46550 1.13254 0.85918 0.97516 0.85482 1.29337 1.02696 1.05934 0.44477 0.22615 0.40993 1.17445 0.81422 0.75134 0.60435 0.70531 0.88598 0.98001 0.03298 0.09596 0.19934 1.17445 0.81422 0.75134 0.60435 0.70532 0.88598 0.98001 0.03298 0.09596 0.19934 1.17421 0.81436 0.72644 0.68194 0.88901 0.89474 0.93813 0.15687 0.16024 0.23373 1.17421 0.81436 0.72644 0.68194 0.88901 0.89474 0.93813 0.15687 0.16024 0.23373 1.17452 0.81431 0.80822 0.13497 0.81758 0.84720 0.78572 0.02732 0.11033 0.16191 0.51328 0.25669 0.51327 0.25668 0.51327 0.25668 0.51328 0.25669 0.50701 0.28197 0.50844 0.25801 0.50844 0.25801 0.50701 0.28197 0.50844 0.25801 0.50844 0.25801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.242445 -0.242444 -0.282230 -0.243947 -0.243947 -0.669672 -0.669672 0.317911 0.230038 0.230047 0.230045 0.230037 0.211024 0.233558 0.233558 0.211024 0.233557 0.233558 0.00000 -1.06411849e-05 -7.92634852e-02 -3.25177675e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2015 -0.0008 0.2015 -32.9759 -55.1975 -46.8662 0.0001 0.0000 0.0033 12.0373 -10.1843 -1.8530 0.0001 0.0000 0.0033 0.0008 -4.1309 0.0159 0.0007 5.0567 -0.0029 0.0005 2.2088 0.0062 0.0000 -1545.1042 -263.0164 -68.4828 -0.0022 -0.0054 -0.0025 0.0142 -0.0057 0.0013 -317.4893 -289.8589 -47.0665 -0.0009 -0.0019 -0.0009 0 -421.6892827 9.208E-9 9.771E-5 8.9494608,-7.5718147,-1.3776461,0.0000621,0.0000351,0.0024234 C01 [X(C5H10O3)] -0.0000106 -0.0792635 -0.0003252 @ 0.000206689 -0.000171328 0.000041567 -0.000208650 -0.000172388 0.000041552 -0.000000111 -0.000105515 0.000060788 -0.000235391 0.000220554 0.000011080 0.000237569 0.000222096 0.000011285 0.000056917 0.000091931 0.000001037 -0.000057190 0.000091762 0.000001054 0.000000790 0.000184638 -0.000163223 0.000009734 -0.000010197 0.000041922 0.000017657 -0.000011738 -0.000043920 -0.000017913 -0.000011801 -0.000043940 -0.000009963 -0.000010507 0.000041730 -0.000040610 0.000020673 -0.000000534 -0.000004960 -0.000089765 -0.000056121 -0.000005231 -0.000089728 0.000056182 0.000040544 0.000020667 -0.000000252 0.000005362 -0.000089450 0.000056063 0.000004757 -0.000089903 -0.000056269 108.0517 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000007766 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30146.inp" -scrdir="/scratch/" chk=000007766-Freq.chk nprocshared=8 mem=21GB #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 000007766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 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 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 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 (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| 0.000237 0.000098 0.001911 0.000815 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.563816e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.4835954429 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.232153 0.000000 2.350973 2.350973 0.000000 1.496858 3.613040 2.767187 0.000000 3.613036 1.496852 2.767187 4.844411 0.000000 2.419413 4.640466 4.255574 1.523850 6.029343 0.000000 4.640464 2.419411 4.255575 6.029346 1.523850 7.024770 0.000000 1.382040 1.382041 1.254053 2.423661 2.423659 3.695441 3.695442 0.000000 2.122571 3.935495 2.707653 1.105064 5.005700 2.199542 6.277083 2.677448 0.000000 2.122595 3.935129 2.707370 1.105064 5.005049 2.199539 6.276341 2.677512 1.790864 0.000000 3.935133 2.122592 2.707393 5.005063 1.105064 6.276342 2.199536 2.677524 5.235450 4.918951 0.000000 3.935492 2.122570 2.707637 5.005694 1.105065 6.277085 2.199540 2.677441 4.920275 5.235421 1.790862 0.000000 3.393102 5.623926 4.897230 2.162956 6.952304 1.105199 8.032825 4.554545 2.548205 2.548208 7.128905 7.129738 0.000000 2.671432 4.741203 4.677120 2.176897 6.167362 1.103021 7.035671 3.976899 3.113055 2.546886 6.347946 6.596215 1.791217 0.000000 2.671404 4.741499 4.677280 2.176894 6.167882 1.103021 7.036324 3.976850 2.546889 3.113051 6.596017 6.349187 1.791217 1.789337 0.000000 5.623923 3.393100 4.897229 6.952305 2.162956 8.032824 1.105200 4.554545 7.129737 7.128898 2.548202 2.548200 9.011655 8.071499 8.072231 0.000000 4.741495 2.671406 4.677272 6.167879 2.176895 7.036324 1.103021 3.976846 6.349171 6.596011 3.113049 2.546891 8.072230 7.103121 6.874702 1.791219 0.000000 4.741210 2.671436 4.677135 6.167378 2.176898 7.035677 1.103022 3.976911 6.596226 6.347965 2.546884 3.113055 8.071508 6.873400 7.103118 1.791215 1.789337 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 5.9513924 0.8477554 0.7563999 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= 2346 NPrTT= 11826 LenC2= 2231 LenP2D= 7853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.30D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.453205835193 -421.394431386088 0.058774449105 -421.594019835390 -0.199588449302 -421.549086042752 0.044933792638 -421.665875930717 -0.116789887965 -421.688708631264 -0.022832700547 -421.689263264524 -0.000554633259 -421.689267880353 -0.000004615829 -421.689282593356 -0.000014713003 -421.689282311878 0.000000281478 -421.689282674881 -0.000000363003 -421.689282673893 0.000000000988 -421.689282678866 -0.000000004973 -421.689282679017 -0.000000000151 -421.689282679033 -0.000000000016 -421.689282679 15 4.197647920093e+02 -1.752574576003e+03 5.286369058715e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13732796. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13725909. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 7.35D+01 5.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 7.86D+01 4.11D+00. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 9.30D-01 2.35D-01. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 3.53D-04 4.81D-03. 26 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 1.30D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 7.90D-13 2.24D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.830 0.000 60.556 0.000 0.004 48.257 115.234 0.000 113.920 0.000 0.023 73.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.100S 2017-04-14T20:59:45.000+02:00 -18.80694 -18.80694 -18.75940 -10.06385 -9.95949 -9.95948 -9.89595 -9.89595 -1.03873 -0.95756 -0.93201 -0.71740 -0.69266 -0.59937 -0.56047 -0.51555 -0.48337 -0.44914 -0.42685 -0.41333 -0.38418 -0.37166 -0.36813 -0.35172 -0.34464 -0.33042 -0.31640 -0.31623 -0.29961 -0.25838 -0.25210 -0.23580 -0.02222 0.02758 0.07721 0.08593 0.09845 0.10445 0.11351 0.14578 0.16187 0.16193 0.16288 0.16694 0.18586 0.18794 0.18938 0.19447 0.22790 0.23811 0.24338 0.26982 0.27051 0.27913 0.28226 0.29211 0.29223 0.30699 0.34157 0.34757 0.38953 0.41931 0.44171 0.47596 0.47623 0.58576 0.62979 0.66645 0.77351 0.77524 0.81292 0.83091 0.83462 0.84045 0.86485 0.87862 0.93727 0.94811 0.99286 1.04650 1.05519 1.06871 1.07198 1.07732 1.08333 1.09145 1.24727 1.26767 1.31124 1.62273 1.66477 1.74466 22.34524 22.47282 22.50291 22.61495 22.61657 41.48794 41.51168 41.52817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.242445 -0.242445 -0.282230 -0.243946 -0.243946 -0.669672 -0.669672 0.317911 0.230038 0.230046 0.230045 0.230037 0.211024 0.233558 0.233558 0.211024 0.233557 0.233558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.242445 -0.242445 -0.282230 0.216138 0.216136 0.008468 0.008467 0.317911 0.00000 1.05494976e-05 -7.92626107e-02 3.25265222e-04 9.08296302e+01 -8.64431031e-06 6.05563430e+01 2.12308777e-04 3.93093097e-03 4.82572554e+01 -29.0714 -12.4223 -4.7906 -0.0011 -0.0008 -0.0007 25.3049 44.9248 97.4852 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 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 23.1629 43.1786 97.3229 114.0667 156.2451 235.1679 245.9512 252.0211 328.5274 361.9977 465.6706 675.6864 700.8815 799.0950 800.2221 813.2315 837.3723 976.8570 1021.1906 1063.2021 1111.1433 1117.2205 1136.0953 1139.7470 1188.5813 1250.4609 1252.7907 1353.3530 1368.9532 1400.9309 1401.9460 1461.3367 1461.4804 1473.8055 1474.5213 1487.0728 1487.6351 1618.7426 2998.5843 2998.6904 3009.8940 3010.4029 3069.5694 3070.0815 3095.2851 3095.4281 3111.4884 3111.7593 1.8566 3.9662 2.1902 3.4808 2.7657 4.2095 1.1711 1.3229 3.4407 3.9393 4.1202 7.7591 11.0048 1.0931 1.1023 3.6544 3.9733 3.1749 2.3015 4.7381 2.2986 2.2438 1.4586 1.4710 5.1448 1.1333 1.1258 1.3256 1.4123 1.2603 1.2914 1.0399 1.0400 1.0577 1.0565 1.0732 1.0723 10.1332 1.0360 1.0360 1.0579 1.0581 1.1071 1.1072 1.0984 1.0984 1.1025 1.1026 0.0006 0.0044 0.0122 0.0267 0.0398 0.1372 0.0417 0.0495 0.2188 0.3041 0.5264 2.0871 3.1851 0.4113 0.4159 1.4239 1.6415 1.7850 1.4141 3.1556 1.6721 1.6501 1.1092 1.1258 4.2823 1.0441 1.0411 1.4305 1.5594 1.4573 1.4955 1.3084 1.3088 1.3537 1.3534 1.3983 1.3981 15.6441 5.4883 5.4887 5.6465 5.6497 6.1460 6.1486 6.2004 6.2007 6.2889 6.2904 0.0000 0.2815 10.2295 3.2681 0.0000 6.8081 0.8962 0.0000 0.2015 24.5344 0.4430 6.1973 21.6046 0.0000 7.2258 33.3465 6.5252 9.3080 150.5453 0.1498 29.7601 6.0276 0.0000 11.4010 898.3375 0.0000 0.0000 6.7067 13.0981 22.2382 18.3407 0.0001 24.0237 9.2458 0.1878 33.2406 1.4414 245.5256 23.6677 13.9861 14.4879 28.2221 0.0002 20.9853 22.6626 34.8196 0.0028 85.7509 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 -0.03 0.19 0.29 0.03 -0.19 0.29 0.03 0.19 -0.29 -0.03 -0.19 -0.29 0.00 0.00 -0.02 0.02 -0.20 -0.26 -0.02 0.20 -0.26 0.00 0.00 0.02 -0.02 -0.20 0.26 0.02 0.20 0.26 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.07 0.14 -0.09 -0.13 -0.14 0.09 -0.13 0.14 0.09 -0.13 -0.14 -0.09 -0.13 0.00 0.00 0.30 -0.13 0.10 0.28 0.13 -0.10 0.28 0.00 0.00 0.30 -0.13 -0.10 0.28 0.13 0.10 0.28 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