Gaussian 09 GINC-KIMIK2064 CBGUSER 000296900 EM64L-G09RevD.01 22-Apr-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 104.063 0 1 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18312.inp" -scrdir="/scratch/" chk=000296900.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 000296900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 8 14 8 4 5 6 9 5 7 10 8 11 7 12 13 1.3831 0.9936 1.2062 1.5515 1.5312 1.5292 1.0729 1.5343 1.5276 1.0731 1.4871 1.1067 1.3485 1.0625 1.0616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 6 3 3 5 5 7 3 3 4 4 8 3 3 7 4 4 6 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 14 6 9 6 9 9 7 10 7 10 10 8 11 8 11 11 7 12 12 6 13 13 2 5 5 112.5659 86.1214 132.1051 110.9981 123.2583 123.8631 86.2639 132.1467 111.0408 123.0755 123.9822 122.3616 116.5008 122.0194 115.6798 111.1863 93.8191 128.8298 137.3336 93.7956 128.9265 137.2743 119.143 108.3179 132.5261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 9 9 6 6 9 9 4 4 5 5 9 9 7 7 10 10 3 3 5 5 10 10 3 3 4 4 11 11 3 3 12 12 1 1 3 3 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 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 2 5 7 10 7 10 8 11 8 11 7 12 7 12 7 12 8 11 8 11 6 13 6 13 6 13 1 2 1 2 1 2 4 13 4 13 1.3019 -179.8468 0.0277 134.164 -133.7208 0.4155 -39.3617 178.0736 125.5396 -17.025 -0.0313 178.6436 -55.4366 123.2384 139.7707 -41.5543 39.8673 -179.4501 -124.9754 15.7072 -0.0314 -179.4391 55.2089 -124.1988 -140.112 40.4803 -172.3345 6.3041 114.2081 -67.1533 -28.0267 150.6119 0.0318 179.3528 -178.4451 0.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1795 LenP2D= 6944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00992 0.01452 0.01855 0.01911 0.02090 0.02160 0.03492 0.03979 0.04306 0.05086 0.06431 0.07862 0.10055 0.14613 0.14934 0.15982 0.16943 0.18544 0.20770 0.22996 0.24043 0.26636 0.27215 0.27864 0.30343 0.32986 0.35193 0.36862 0.37225 0.38314 0.39728 0.47053 0.48793 0.49576 0.96037 RFO step: Lambda=-9.58887038D-08. 1 2 0.00061941 0.00000043 0.00000041 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.66320 1.88205 2.36201 2.93895 2.91153 2.92147 2.06197 2.97217 2.90955 2.06196 2.82953 2.07553 2.59084 2.06091 2.06263 1.89860 1.50641 2.21690 1.93050 2.11694 2.21611 1.51571 2.23316 1.92917 2.09434 2.23795 2.15473 2.01707 2.15247 1.95980 1.96482 1.63120 2.29454 2.34278 1.62984 2.29811 2.34062 2.12658 1.91898 2.23762 0.00222 -3.14009 0.00466 2.41280 -2.35030 0.05785 -0.67853 3.06137 2.26540 -0.27789 -0.00523 2.96919 -1.00290 1.97152 2.35032 -0.95844 0.68950 3.13306 -2.24748 0.19608 -0.00525 -2.97947 0.95752 -2.01670 -2.40999 0.89897 3.02312 -0.11925 1.74068 -1.40169 -0.70113 2.43969 0.00528 2.97269 -2.96141 0.00600 0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00010 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 0.00002 0.00007 0.00001 0.00002 0.00004 0.00002 -0.00037 0.00015 0.00003 0.00008 0.00002 0.00003 0.00006 0.00007 -0.00022 0.00002 0.00016 -0.00007 0.00022 -0.00016 -0.00001 0.00021 -0.00010 0.00047 -0.00041 -0.00004 0.00004 0.00024 0.00012 -0.00023 0.00002 -0.00010 0.00003 -0.00003 -0.00009 0.00009 0.00006 -0.00004 -0.00002 -0.00010 -0.00012 -0.00010 -0.00055 0.00000 -0.00045 -0.00036 0.00014 -0.00041 0.00009 0.00011 -0.00017 0.00025 -0.00003 0.00025 -0.00003 -0.00021 -0.00011 0.00000 0.00010 0.00011 0.00025 0.00023 0.00036 0.00013 0.00027 -0.00048 -0.00051 -0.00067 -0.00070 -0.00089 -0.00092 -0.00011 -0.00028 0.00020 0.00003 0.00005 0.00006 0.00000 0.00008 0.00005 -0.00017 -0.00004 -0.00039 0.00003 -0.00003 -0.00008 0.00004 -0.00002 -0.00004 -0.00004 0.00022 0.00001 -0.00014 -0.00009 -0.00017 0.00030 -0.00005 -0.00001 -0.00007 0.00018 -0.00011 0.00012 -0.00018 0.00020 0.00004 -0.00014 0.00006 0.00018 -0.00020 -0.00002 0.00019 -0.00017 -0.00025 0.00026 -0.00001 0.00003 -0.00006 -0.00002 -0.00025 -0.00036 -0.00059 -0.00028 0.00015 -0.00006 0.00036 0.00002 0.00025 0.00019 0.00042 0.00003 0.00027 0.00009 0.00018 0.00007 0.00016 0.00002 0.00010 0.00011 0.00018 0.00018 0.00026 -0.00056 -0.00066 -0.00084 -0.00095 -0.00099 -0.00110 -0.00002 -0.00004 -0.00033 -0.00035 0.00017 0.00008 0.00007 0.00009 0.00007 -0.00013 -0.00002 -0.00077 0.00019 0.00000 -0.00001 0.00007 0.00001 0.00002 0.00003 0.00000 0.00004 0.00002 -0.00016 0.00005 0.00013 -0.00006 0.00020 -0.00016 0.00066 -0.00052 0.00007 -0.00015 0.00043 0.00016 -0.00036 0.00008 0.00008 -0.00017 -0.00005 0.00010 -0.00008 -0.00019 0.00022 -0.00003 -0.00007 -0.00019 -0.00012 -0.00080 -0.00036 -0.00104 -0.00063 0.00030 -0.00048 0.00045 0.00013 0.00008 0.00044 0.00039 0.00029 0.00024 -0.00012 0.00007 0.00007 0.00026 0.00013 0.00034 0.00034 0.00055 0.00031 0.00052 -0.00104 -0.00117 -0.00151 -0.00164 -0.00188 -0.00201 -0.00013 -0.00032 -0.00013 -0.00031 2.66337 1.88213 2.36209 2.93904 2.91160 2.92134 2.06196 2.97140 2.90974 2.06196 2.82952 2.07560 2.59085 2.06093 2.06265 1.89860 1.50645 2.21693 1.93034 2.11699 2.21624 1.51565 2.23335 1.92901 2.09500 2.23744 2.15480 2.01693 2.15291 1.95996 1.96446 1.63128 2.29463 2.34262 1.62978 2.29821 2.34054 2.12639 1.91920 2.23760 0.00216 -3.14027 0.00454 2.41200 -2.35065 0.05681 -0.67916 3.06167 2.26492 -0.27744 -0.00510 2.96927 -1.00246 1.97192 2.35061 -0.95820 0.68939 3.13313 -2.24741 0.19633 -0.00512 -2.97912 0.95786 -2.01615 -2.40968 0.89950 3.02208 -0.12042 1.73917 -1.40333 -0.70301 2.43767 0.00515 2.97237 -2.96153 0.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.002414 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 8 14 8 4 5 6 9 5 7 10 8 11 7 12 13 1.4093 0.9959 1.2499 1.5552 1.5407 1.546 1.0911 1.5728 1.5397 1.0911 1.4973 1.0983 1.371 1.0906 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 5 5 6 3 3 5 5 7 3 3 4 4 8 3 3 7 4 4 6 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 14 6 9 6 9 9 7 10 7 10 10 8 11 8 11 11 7 12 12 6 13 13 2 5 5 108.7815 86.311 127.0193 110.6093 121.2918 126.9735 86.8437 127.9506 110.5332 119.9969 128.2253 123.4569 115.5697 123.3277 112.2883 112.576 93.461 131.4676 134.2316 93.3828 131.672 134.1078 121.8439 109.9497 128.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 6 6 9 9 6 6 9 9 4 4 5 5 9 9 7 7 10 10 3 3 5 5 10 10 3 3 4 4 11 11 3 3 12 1 1 3 3 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 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 2 5 7 10 7 10 8 11 8 11 7 12 7 12 7 12 8 11 8 11 6 13 6 13 6 13 1 2 1 2 1 2 4 13 4 0.1274 -179.9137 0.2668 138.2432 -134.662 3.3144 -38.8767 175.4036 129.7979 -15.9218 -0.2997 170.1221 -57.4618 112.96 134.6637 -54.9146 39.5056 179.5109 -128.7709 11.2344 -0.3008 -170.711 54.8618 -115.5485 -138.0824 51.5073 173.2119 -6.8326 99.7337 -80.3108 -40.1718 139.7837 0.3026 170.3226 -169.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.234435 0.000000 3.778660 3.150340 0.000000 3.507011 3.360621 1.551507 0.000000 2.327497 2.468079 1.531234 1.534347 0.000000 4.347185 2.993278 1.529221 2.103499 2.522171 0.000000 4.145049 3.187165 2.105174 1.527563 2.524020 1.348529 0.000000 1.383066 1.206216 2.644600 2.642981 1.487119 3.018252 3.017809 0.000000 4.521788 4.014253 1.072948 2.406389 2.301719 2.306132 3.057673 3.492006 0.000000 4.073885 4.328684 2.406856 1.073055 2.302767 3.058258 2.305919 3.486708 2.990969 0.000000 2.405704 3.279731 2.254300 2.247394 1.106726 3.530751 3.526644 2.150810 2.629998 2.614249 0.000000 5.035185 3.317390 2.346224 3.164299 3.399370 1.062456 2.248196 3.655576 2.859616 4.109286 4.389781 0.000000 4.660756 3.694896 3.165273 2.344857 3.405879 2.246979 1.061614 3.662076 4.106173 2.857338 4.385694 2.909659 0.000000 0.993597 2.355806 4.591410 4.355801 3.225870 4.960053 4.772407 1.988668 5.363547 4.966272 3.381914 5.529095 5.169515 0.000000 4.3214728 1.7384544 1.5255063 -9.92345 -9.90701 -9.90428 -1.03048 -0.94135 -0.85317 -0.69626 -0.62119 -0.58082 -0.52118 -0.48510 -0.47126 -0.44623 -0.42402 -0.40552 -0.38903 -0.34984 -0.33000 -0.30483 -0.29520 -0.28911 -0.27309 -0.23592 -0.19018 -0.05961 -0.02621 0.04357 0.07150 0.08392 0.11174 0.12028 0.12662 0.14329 0.16859 0.18805 0.19365 0.21575 0.23786 0.25289 0.25549 0.26737 0.27618 0.29345 0.30176 0.31290 0.33353 0.36100 0.37770 0.38084 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0.22004 0.18893 0.19918 0.06479 0.67374 -0.27678 -0.43699 0.03817 -1.64758 2.33053 1.33974 1.00001 -2.81965 -0.86353 -0.19155 -0.05302 -0.06382 -0.05479 -0.01012 -0.02280 0.01746 -0.02349 -0.03347 0.00034 -0.00005 0.00026 -0.00006 -0.00013 -0.00002 -0.00004 -0.00008 0.07554 0.10263 -0.00895 -0.06012 -0.13842 -0.00222 -0.16707 0.00223 0.00196 0.06707 0.00329 -0.05615 0.06700 0.09920 0.08960 -0.00610 -0.04722 0.01752 -0.00621 0.02216 -0.02571 0.01318 0.01131 0.19542 -0.00707 -0.00913 -0.02489 -0.04156 0.00926 -0.00942 -0.00960 -0.07011 0.06174 0.02904 0.02699 -0.03743 -0.02704 0.01570 -0.02183 0.04041 0.00642 -0.01025 -0.03421 0.02096 0.01962 0.05057 -0.04203 0.12805 -0.02347 -0.01036 0.02281 -0.12274 0.06390 -0.04846 -0.15567 -0.18959 -0.20095 -0.08595 -0.04044 0.44598 -0.02957 0.29015 -0.47898 0.22846 -0.50084 -0.28965 -0.01446 -0.27627 0.86499 0.09743 0.25984 0.00205 -0.02042 0.08848 -0.49042 0.43137 -0.00214 0.00691 0.00609 0.00761 0.00316 -0.00012 -0.02417 0.01422 0.00045 -0.00009 -0.00076 0.00138 0.00016 0.00049 0.00063 0.00048 0.01081 -0.00368 -0.00808 -0.01926 -0.05998 -0.00292 -0.09443 -0.00522 0.00236 0.04349 -0.00683 -0.02753 0.04930 0.06345 0.06120 -0.00663 -0.04979 0.02218 -0.00493 0.00432 -0.05793 0.06275 0.04279 1.32836 -0.06601 -0.16650 -0.10034 -0.60688 0.17704 0.06432 0.00481 -0.26433 0.78824 0.17800 0.20434 -0.20612 -0.30959 0.20311 -0.29267 0.14817 -0.00441 -0.17801 -0.23223 0.11942 -0.08424 -0.20351 0.03988 0.41278 -0.43978 0.14488 0.25150 -0.09476 0.09526 -0.23146 0.09247 -0.13594 0.16777 0.17424 0.12383 -0.98005 0.15688 -0.84744 1.13358 -1.11819 0.72704 -0.08598 -0.14717 -0.46521 -0.20941 0.31251 0.41234 -0.01118 -0.48226 -0.06392 0.26745 -0.29208 -0.01644 -0.03482 -0.05000 -0.00765 -0.05788 -0.00751 -0.00839 0.00648 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13232 0.85944 0.95016 0.87681 1.03458 1.22433 1.20539 0.25438 0.46275 0.42904 1.13245 0.85922 0.97606 0.82556 1.25925 1.07720 1.07525 0.42669 0.34242 0.21819 1.17428 0.81420 0.74158 0.54314 0.87009 0.84590 0.91722 0.11695 0.10288 0.14642 1.17430 0.81417 0.74428 0.54218 0.84519 0.87640 0.90251 0.10404 0.13601 0.13069 1.17428 0.81411 0.74311 0.55670 0.85366 0.87628 0.92213 0.01818 0.11026 0.19257 1.17447 0.81409 0.76633 0.47968 0.77658 0.95164 0.84885 0.20570 0.10011 0.09825 1.17444 0.81413 0.76103 0.48186 0.79680 0.92809 0.86635 0.22201 0.07151 0.13572 1.17461 0.81392 0.81223 0.21894 0.82974 0.75496 0.87989 0.10023 0.13661 0.11907 0.51829 0.21023 0.51832 0.20614 0.50524 0.21537 0.52487 0.20915 0.52533 0.20746 0.47294 0.15358 0.1981 0.6825 -1.3807 1.5529 -42.1318 -44.6053 -46.2495 -1.2727 -0.7947 2.9425 2.1971 -0.2764 -1.9207 -1.2727 -0.7947 2.9425 -48.4933 -9.7692 -13.8573 1.8958 3.2900 9.6144 0.8920 0.5015 -0.2949 -6.0523 -591.5840 -171.9058 -231.1856 13.9718 -19.0242 32.5044 14.0639 21.7686 19.5843 -125.2884 -143.2184 -59.9453 19.5950 1.6240 7.2249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.325346 0.000000 3.845031 3.137369 0.000000 3.485585 3.475988 1.555226 0.000000 2.380776 2.473734 1.540714 1.572803 0.000000 4.343231 3.019934 1.545974 2.121171 2.537847 0.000000 4.072609 3.339315 2.127350 1.539668 2.557935 1.371012 0.000000 1.409307 1.249922 2.675717 2.702496 1.497323 3.051266 3.078597 0.000000 4.640048 4.001494 1.091149 2.377559 2.304512 2.368499 3.087264 3.538820 0.000000 4.041342 4.469742 2.386740 1.091141 2.319545 3.102276 2.374905 3.547998 2.883676 0.000000 2.547440 3.280483 2.245185 2.233909 1.098324 3.532951 3.527051 2.170484 2.595848 2.543128 0.000000 4.979318 3.200537 2.410886 3.205650 3.400846 1.090588 2.270474 3.615401 3.026723 4.191555 4.400422 0.000000 4.475863 3.815209 3.213454 2.407613 3.435917 2.270271 1.091495 3.668251 4.176098 3.029214 4.393949 2.891459 0.000000 0.995938 2.392383 4.615313 4.328400 3.247405 4.905544 4.676017 1.970237 5.445500 4.952535 3.498576 5.389573 4.945434 0.000000 4.0582183 1.7114894 1.5151431 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1794 LenP2D= 6924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -381.912731250248 -381.883209228110 0.029522022138 -382.016335854951 -0.133126626841 -382.029000080468 -0.012664225517 -382.079232012534 -0.050231932065 -382.080749035723 -0.001517023190 -382.080842949772 -0.000093914048 -382.080913078242 -0.000070128470 -382.080914902611 -0.000001824369 -382.080951341474 -0.000036438863 -382.080951390776 -0.000000049302 -382.080951384907 0.000000005869 -382.080951400716 -0.000000015809 -382.080951402714 -0.000000001998 -382.080951402796 -0.000000000082 -382.080951402801 -0.000000000005 -382.080951402803 -0.000000000001 -382.080951403 17 3.808658960140e+02 -1.597325672814e+03 4.825011172607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.79283518e-02 2.68500237e-01 -5.43223552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.019082254 0.020529776 -0.018381371 0.010703731 -0.037808668 0.059846970 -0.001029121 0.000759678 0.000779935 0.005234828 0.001183674 -0.000910467 -0.011613937 -0.005591892 -0.004565815 0.001343559 -0.006809444 -0.006725627 0.003265857 0.008235883 -0.005352485 -0.008848343 0.021970459 -0.039941702 0.002871759 -0.002590722 -0.013827460 0.002878626 0.005670731 -0.012778015 0.005692673 0.000398473 0.004743899 0.002052623 -0.013971670 0.015559629 0.003550561 0.010622625 0.018988155 0.002979437 -0.002598903 0.002564355 0.059846970 0.015614129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.091526382713 -382.091647276856 -0.000120894143 -382.091647786853 -0.000000509998 -382.091647839198 -0.000000052345 -382.091647090816 0.000000748383 -382.091646152216 0.000000938600 -382.091647246037 -0.000001093821 -382.091647260077 -0.000000014040 -382.091647265834 -0.000000005758 -382.091647266381 -0.000000000547 -382.091647266433 -0.000000000051 -382.091647266433 0.000000000000 -382.091647266437 -0.000000000004 -382.091647266 13 3.803461341925e+02 -1.587222922931e+03 4.777491786874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 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 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 -18.809500 -18.767639 -10.040331 -9.943158 -9.933773 -9.929154 -9.914833 -9.912975 -1.014832 -0.935549 -0.845323 -0.692482 -0.618762 -0.573069 -0.519306 -0.481100 -0.467459 -0.441516 -0.423945 -0.408440 -0.380716 -0.352013 -0.330537 -0.308427 -0.289151 -0.287712 -0.274283 -0.237301 -0.199280 -0.067441 -0.040084 0.037682 0.071110 0.074970 0.102623 0.113620 0.120409 0.133046 0.160726 0.167703 0.193741 0.204499 0.230189 0.243430 0.250526 0.261948 0.276052 0.286766 0.297690 0.316501 0.332984 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0.58026 0.62444 0.66701 0.67973 0.75350 0.81058 0.82016 0.85421 0.89992 0.92065 0.94282 0.95534 1.01813 1.07636 1.12267 1.15615 1.18259 1.28150 1.33666 1.57736 1.68489 22.32146 22.46709 22.53910 22.54926 22.60032 22.69364 41.44760 41.52928 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 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 -18.80950 -18.76764 -10.04033 -9.94316 -9.93377 -9.92915 -9.91483 -9.91297 -1.01483 -0.93555 -0.84532 -0.69248 -0.61876 -0.57307 -0.51931 -0.48110 -0.46746 -0.44152 -0.42395 -0.40844 -0.38072 -0.35201 -0.33054 -0.30843 -0.28915 -0.28771 -0.27428 -0.23730 -0.19928 -0.06744 -0.04008 0.03768 0.07111 0.07497 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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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13239 0.85936 0.95525 0.89187 1.06185 1.18732 1.18915 0.29166 0.42888 0.42182 1.13255 0.85914 0.97980 0.84970 1.22352 1.08227 1.06564 0.42789 0.33434 0.26511 1.17433 0.81419 0.73990 0.56695 0.86014 0.84252 0.90856 0.11291 0.09777 0.14416 1.17437 0.81417 0.74286 0.56713 0.82413 0.87034 0.89792 0.10629 0.12267 0.14167 1.17432 0.81412 0.74238 0.56515 0.84252 0.87030 0.92169 0.01718 0.11555 0.17766 1.17454 0.81412 0.76580 0.50039 0.75822 0.93448 0.85088 0.21457 0.08926 0.10109 1.17450 0.81416 0.76042 0.50014 0.77841 0.91564 0.86459 0.23026 0.07016 0.13085 1.17470 0.81394 0.81119 0.26119 0.81104 0.75758 0.85188 0.12035 0.11581 0.12819 0.51125 0.22677 0.51124 0.22167 0.50941 0.21106 0.51213 0.23314 0.51257 0.23576 0.47380 0.14948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.419547 -0.219964 -0.261441 -0.261545 -0.240859 -0.203340 -0.239136 0.154132 0.261973 0.267091 0.279522 0.254724 0.251666 0.376723 0.00000 4.22080633e-02 3.62214210e-01 -5.01849408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1073 0.9207 -1.2756 1.5768 -43.5314 -46.6967 -44.1747 -1.7172 -1.0726 3.3339 1.2696 -1.8958 0.6262 -1.7172 -1.0726 3.3339 -49.2728 -7.2547 -11.0577 2.1466 4.3023 8.6410 0.2093 2.2123 0.0299 -7.4772 -614.9735 -198.2165 -222.0922 9.2859 -17.3299 29.9202 16.9041 23.5592 21.2967 -134.6664 -137.8625 -62.2049 22.8910 3.6078 3.8425 0 -382.0916473 3.631E-9 5.925E-5 0.9438912,-1.4094697,0.4655785,-1.2767322,-0.797439,2.4786529 C01 [X(C6H6O2)] 0.0422081 0.3622142 -0.5018494 @ -0.000029400 0.000020979 0.000005657 -0.000027883 -0.000005281 0.000029604 0.000060626 -0.000063714 0.000036048 -0.000162840 -0.000071344 -0.000137677 0.000144046 0.000083099 0.000159677 -0.000045548 -0.000001939 -0.000056168 0.000014804 0.000028547 0.000026166 0.000063784 -0.000010775 -0.000118352 -0.000023004 0.000016465 -0.000001156 0.000034626 0.000004604 0.000033867 -0.000018242 -0.000015455 -0.000013579 0.000019667 0.000028992 0.000011930 -0.000008030 -0.000017740 0.000008083 -0.000022605 0.000003562 0.000015900 104.063 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000296900 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18833.inp" -scrdir="/scratch/" chk=000296900-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 000296900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000188 0.000060 0.022318 0.007494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.0359439693 92 216 92 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.325346 0.000000 3.845031 3.137370 0.000000 3.485585 3.475989 1.555226 0.000000 2.380775 2.473735 1.540715 1.572804 0.000000 4.343230 3.019935 1.545974 2.121171 2.537847 0.000000 4.072609 3.339315 2.127350 1.539668 2.557936 1.371012 0.000000 1.409306 1.249923 2.675718 2.702496 1.497324 3.051266 3.078597 0.000000 4.640047 4.001494 1.091149 2.377560 2.304512 2.368498 3.087263 3.538819 0.000000 4.041342 4.469743 2.386739 1.091140 2.319544 3.102275 2.374905 3.547998 2.883676 0.000000 2.547440 3.280483 2.245185 2.233909 1.098323 3.532950 3.527050 2.170484 2.595847 2.543128 0.000000 4.979318 3.200538 2.410886 3.205650 3.400847 1.090588 2.270473 3.615402 3.026722 4.191554 4.400422 0.000000 4.475863 3.815210 3.213454 2.407613 3.435917 2.270271 1.091495 3.668250 4.176098 3.029213 4.393948 2.891459 0.000000 0.995939 2.392383 4.615313 4.328400 3.247405 4.905544 4.676017 1.970236 5.445500 4.952535 3.498577 5.389573 4.945433 0.000000 C6H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,3,4,5,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,6.3,8.1/rA:14OO1CCCC3C3C3HHHHHH/rB:;;s3;s3s4;s3;s4s6;s1s2s5;s3;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 4.0582174 1.7114893 1.5151429 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= 1830 NPrTT= 9502 LenC2= 1794 LenP2D= 6924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -381.926403082693 -381.862275583577 0.064127499116 -382.015392784125 -0.153117200548 -382.001020767583 0.014372016542 -382.072835906722 -0.071815139139 -382.091233399745 -0.018397493023 -382.091461924022 -0.000228524277 -382.091638947352 -0.000177023331 -382.091643386437 -0.000004439084 -382.091659703532 -0.000016317095 -382.091659686753 0.000000016779 -382.091659770979 -0.000000084226 -382.091659775486 -0.000000004507 -382.091659786188 -0.000000010702 -382.091659786510 -0.000000000323 -382.091659786515 -0.000000000004 -382.091659786512 0.000000000003 -382.091659787 17 3.803460391692e+02 -1.587222610731e+03 4.777489678064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10105049. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 9.58D+01 4.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 5.50D+01 2.04D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 2.39D-01 8.07D-02. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 1.89D-04 1.67D-03. 29 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 5.28D-08 3.02D-05. 4 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 2.49D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 3.70D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.299 -3.298 63.814 1.294 -2.353 56.926 104.813 -11.569 131.558 3.879 -20.901 112.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.900S 2018-04-22T02:36:49.000+02:00 -18.80950 -18.76764 -10.04033 -9.94316 -9.93378 -9.92916 -9.91484 -9.91299 -1.01483 -0.93555 -0.84533 -0.69249 -0.61877 -0.57307 -0.51931 -0.48110 -0.46746 -0.44152 -0.42395 -0.40844 -0.38072 -0.35202 -0.33054 -0.30843 -0.28916 -0.28772 -0.27428 -0.23730 -0.19929 -0.06745 -0.04009 0.03768 0.07109 0.07496 0.10261 0.11362 0.12041 0.13305 0.16072 0.16770 0.19374 0.20448 0.23019 0.24342 0.25050 0.26193 0.27604 0.28677 0.29765 0.31649 0.33297 0.35798 0.36699 0.37625 0.38528 0.39531 0.42936 0.43501 0.44811 0.46611 0.50853 0.51467 0.52887 0.58023 0.62443 0.66700 0.67971 0.75351 0.81054 0.82018 0.85421 0.89992 0.92065 0.94281 0.95534 1.01814 1.07638 1.12266 1.15615 1.18259 1.28151 1.33666 1.57735 1.68487 22.32145 22.46708 22.53910 22.54925 22.60032 22.69363 41.44759 41.52928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.419538 -0.219941 -0.261423 -0.261553 -0.240848 -0.203319 -0.239158 0.154081 0.261922 0.267128 0.279537 0.254713 0.251677 0.376723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.042815 -0.219941 0.000499 0.005575 0.038689 0.051394 0.012519 0.154081 0.00000 -3.45254087e-02 -6.18342900e-01 3.55092933e-02 6.82988978e+01 -3.29767644e+00 6.38139505e+01 1.29404360e+00 -2.35336838e+00 5.69262696e+01 -2.4122 -0.0005 -0.0003 -0.0001 8.1715 12.0626 49.1488 160.2382 177.8004 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 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 49.0952 160.2360 177.7945 356.9268 412.6409 463.2684 598.9367 621.9049 681.1076 725.9228 770.4317 795.4787 827.1111 855.3415 886.2880 893.3566 926.0435 997.9179 1002.0227 1027.0136 1046.3285 1098.0062 1129.3581 1185.1148 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