Gaussian 09 GINC-KIMIK2029 CBGUSER 000251507 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28388.inp" -scrdir="/scratch/" chk=000251507.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251507 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 6 8 8 10 5 19 9 22 6 7 12 9 13 8 14 15 16 17 18 11 20 21 23 24 25 1.458 1.4358 1.4298 1.4572 1.4239 0.9931 1.4307 0.9815 1.5581 1.5416 1.1087 1.5317 1.1117 1.5303 1.1081 1.102 1.1006 1.105 1.1098 1.5165 1.1035 1.1048 1.0959 1.0974 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 8 5 9 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 14 1 1 1 2 2 7 4 4 4 6 6 17 2 2 2 11 11 20 10 10 10 23 23 24 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 19 22 6 7 12 7 12 12 5 9 13 9 13 13 8 14 15 14 15 15 2 7 16 7 16 16 6 17 18 17 18 18 11 20 21 20 21 21 23 24 25 24 25 25 110.3691 115.1942 110.0248 109.9927 111.4022 110.7001 103.0992 104.6463 112.8931 114.2963 106.5625 108.2954 103.8317 113.9962 112.407 111.0455 103.6939 110.9903 112.2342 111.8025 111.6039 106.6294 108.6858 106.5834 105.4267 104.5721 111.9527 119.2113 110.1182 109.8522 103.3855 111.3466 111.7856 110.0688 104.2398 107.6858 108.618 112.7403 112.9251 110.2552 111.3881 111.5359 111.0402 108.0257 107.9703 106.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 6 6 6 10 10 10 8 8 8 19 19 19 22 22 22 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 1 1 1 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 8 8 8 10 10 10 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 9 13 2 7 16 1 7 16 11 20 21 6 7 12 6 17 18 1 9 13 1 9 13 1 9 13 8 14 15 8 14 15 8 14 15 4 17 18 4 17 18 4 17 18 1 2 16 1 2 16 1 2 16 23 24 25 23 24 25 23 24 25 -8.5321 114.506 -127.3994 -88.2937 23.9064 151.5263 -61.7495 -175.2793 54.2956 169.7648 -70.2674 49.1301 -69.5358 46.4676 169.1192 -63.8508 59.1337 176.5812 109.6945 -9.7037 -137.2009 -9.9646 -129.3628 103.1399 -134.8541 105.7477 -21.7496 -96.8729 23.3213 142.5293 23.2564 143.4505 -97.3414 147.2522 -92.5537 26.6544 88.3218 -33.7825 -157.3531 -153.2653 84.6303 -38.9403 -25.0698 -147.1741 89.2553 -29.0988 85.9132 -148.0786 -148.7399 -33.7279 92.2803 91.9242 -153.0638 -27.0555 174.2785 -64.9355 53.9027 57.7776 178.5636 -62.5982 -68.0141 52.7719 171.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4308 LenP2D= 15063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.42D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00305 0.00544 0.00680 0.00905 0.01009 0.01312 0.01557 0.02975 0.03699 0.03959 0.04977 0.05178 0.05266 0.05370 0.05657 0.05721 0.05746 0.05763 0.05871 0.06051 0.06382 0.06504 0.07821 0.08367 0.08651 0.09561 0.11160 0.11581 0.12390 0.13566 0.13984 0.15329 0.15939 0.16002 0.16014 0.16430 0.17498 0.19828 0.20065 0.21468 0.22106 0.22431 0.25305 0.25688 0.28348 0.29235 0.29628 0.30881 0.32456 0.32712 0.32841 0.32888 0.33139 0.33194 0.33279 0.33588 0.33666 0.33769 0.33968 0.34188 0.35871 0.37345 0.37791 0.40843 0.42625 0.46803 0.49642 0.51259 RFO step: Lambda=-7.11318889D-08. 1 2 3 0.00226772 0.00000268 0.00000000 0.00000203 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.86583 2.77030 2.77894 2.80321 2.76767 1.89072 2.77469 1.87531 2.93679 2.93458 2.08034 2.89068 2.09203 2.89893 2.07984 2.08598 2.08929 2.09209 2.08334 2.88587 2.09872 2.09214 2.08837 2.08638 2.08524 1.88697 1.98789 1.85748 1.86955 1.97880 1.94385 1.83989 1.78331 1.94510 1.97726 1.84057 1.88257 1.84152 2.03858 1.93332 1.91484 1.77000 1.95537 1.93785 1.96776 1.91363 1.91539 1.95183 1.83445 1.85881 1.85582 1.91868 2.04433 1.92827 1.94714 1.84618 1.91869 1.92703 1.89518 1.87834 1.89220 1.90403 1.94308 1.95092 1.89412 1.92152 1.93472 1.93308 1.88833 1.89344 1.89153 0.02412 2.21443 -2.02309 -1.58112 0.42520 2.60570 -1.15287 3.13715 0.90809 -3.12820 -1.02454 1.03510 -1.28087 0.71889 2.87008 -0.91894 1.22101 -3.00458 1.64130 -0.44877 -2.65779 -0.45247 -2.54255 1.53162 -2.56932 1.62380 -0.58523 -1.42285 0.67988 2.82832 0.69519 2.79793 -1.33681 2.78970 -1.39075 0.75769 1.03892 -1.11758 3.07503 3.10641 0.94991 -1.14066 -0.95865 -3.11515 1.07747 -0.70111 1.37088 -2.75997 -2.79509 -0.72309 1.42924 1.34856 -2.86263 -0.71029 3.12027 -1.07415 1.02619 1.04899 3.13775 -1.04509 -1.07256 1.01620 3.11654 -0.00008 0.00007 -0.00003 0.00001 0.00006 0.00000 0.00002 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00013 0.00020 -0.00012 0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00010 0.00001 0.00006 0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00008 -0.00021 0.00012 -0.00001 -0.00006 -0.00009 -0.00001 0.00008 0.00009 0.00004 0.00027 0.00005 -0.00032 0.00007 -0.00007 -0.00001 0.00001 -0.00007 -0.00001 -0.00009 0.00015 -0.00003 -0.00003 -0.00009 0.00016 -0.00003 0.00001 0.00009 0.00003 0.00000 0.00009 -0.00018 -0.00003 0.00002 0.00004 -0.00003 0.00004 0.00003 -0.00010 -0.00016 0.00002 0.00005 0.00001 0.00004 0.00003 0.00023 0.00003 0.00010 -0.00034 -0.00019 -0.00023 -0.00005 -0.00010 -0.00020 0.00136 0.00144 0.00133 0.00032 0.00026 0.00029 -0.00152 -0.00133 -0.00136 -0.00027 -0.00046 -0.00015 -0.00019 -0.00038 -0.00007 -0.00034 -0.00052 -0.00022 0.00013 0.00012 0.00027 0.00008 0.00007 0.00022 0.00022 0.00020 0.00036 0.00084 0.00068 0.00078 0.00089 0.00073 0.00084 0.00066 0.00050 0.00061 0.00008 0.00011 0.00020 0.00008 0.00011 0.00020 -0.00005 -0.00002 0.00007 0.00044 0.00038 0.00047 0.00036 0.00029 0.00038 0.00044 0.00037 0.00046 -0.00021 0.00018 -0.00017 0.00001 0.00010 0.00000 -0.00001 -0.00004 0.00007 -0.00007 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00007 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00016 0.00045 0.00008 0.00008 -0.00002 0.00005 -0.00009 0.00001 -0.00003 -0.00001 0.00007 0.00013 0.00010 -0.00016 -0.00011 -0.00001 0.00006 -0.00003 0.00001 -0.00004 0.00000 -0.00009 -0.00001 -0.00003 0.00003 0.00013 -0.00004 0.00008 -0.00004 -0.00013 -0.00007 0.00016 0.00000 0.00005 -0.00005 -0.00001 0.00003 0.00004 -0.00007 0.00012 -0.00006 0.00008 -0.00005 -0.00001 -0.00008 0.00057 0.00072 0.00069 -0.00040 -0.00041 -0.00048 -0.00014 -0.00011 -0.00015 0.00189 0.00193 0.00182 -0.00045 -0.00052 -0.00054 -0.00056 -0.00062 -0.00072 -0.00054 -0.00068 -0.00047 -0.00050 -0.00065 -0.00043 -0.00041 -0.00056 -0.00034 0.00023 0.00027 0.00029 0.00027 0.00030 0.00033 0.00020 0.00024 0.00026 0.00072 0.00076 0.00070 0.00082 0.00086 0.00081 0.00058 0.00063 0.00057 0.00008 -0.00001 0.00015 0.00001 -0.00009 0.00008 0.00002 -0.00007 0.00009 0.00086 0.00084 0.00075 0.00087 0.00085 0.00076 0.00091 0.00088 0.00079 -0.00033 0.00038 -0.00029 0.00001 0.00006 0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00001 -0.00010 -0.00002 0.00004 -0.00004 0.00003 0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00009 0.00024 0.00020 0.00007 -0.00007 -0.00003 -0.00010 0.00009 0.00006 0.00003 0.00034 0.00018 -0.00022 -0.00009 -0.00018 -0.00002 0.00007 -0.00011 0.00001 -0.00013 0.00016 -0.00012 -0.00003 -0.00012 0.00019 0.00009 -0.00003 0.00018 -0.00001 -0.00014 0.00001 -0.00002 -0.00003 0.00007 -0.00001 -0.00004 0.00007 0.00007 -0.00016 -0.00004 -0.00004 0.00013 -0.00003 0.00003 -0.00005 0.00080 0.00075 0.00079 -0.00074 -0.00060 -0.00071 -0.00020 -0.00020 -0.00035 0.00325 0.00337 0.00314 -0.00013 -0.00027 -0.00026 -0.00209 -0.00195 -0.00208 -0.00081 -0.00114 -0.00062 -0.00069 -0.00102 -0.00050 -0.00075 -0.00108 -0.00056 0.00036 0.00039 0.00057 0.00034 0.00037 0.00055 0.00042 0.00044 0.00062 0.00155 0.00144 0.00148 0.00172 0.00160 0.00164 0.00125 0.00113 0.00117 0.00016 0.00010 0.00035 0.00009 0.00003 0.00028 -0.00002 -0.00009 0.00016 0.00131 0.00121 0.00121 0.00124 0.00114 0.00114 0.00135 0.00125 0.00125 2.86549 2.77068 2.77865 2.80323 2.76773 1.89078 2.77471 1.87525 2.93684 2.93452 2.08035 2.89058 2.09201 2.89897 2.07980 2.08601 2.08930 2.09204 2.08339 2.88584 2.09874 2.09215 2.08839 2.08635 2.08521 1.88698 1.98798 1.85772 1.86975 1.97887 1.94378 1.83985 1.78321 1.94519 1.97733 1.84060 1.88292 1.84170 2.03836 1.93324 1.91466 1.76997 1.95544 1.93775 1.96777 1.91350 1.91555 1.95171 1.83442 1.85869 1.85601 1.91877 2.04430 1.92845 1.94713 1.84605 1.91870 1.92700 1.89515 1.87841 1.89219 1.90399 1.94315 1.95100 1.89395 1.92148 1.93468 1.93321 1.88830 1.89347 1.89148 0.02492 2.21518 -2.02230 -1.58186 0.42461 2.60499 -1.15306 3.13694 0.90773 -3.12494 -1.02117 1.03825 -1.28100 0.71862 2.86983 -0.92103 1.21906 -3.00666 1.64049 -0.44991 -2.65841 -0.45317 -2.54357 1.53111 -2.57006 1.62272 -0.58578 -1.42249 0.68027 2.82889 0.69554 2.79830 -1.33627 2.79011 -1.39031 0.75831 1.04048 -1.11614 3.07651 3.10813 0.95151 -1.13902 -0.95740 -3.11402 1.07864 -0.70095 1.37098 -2.75962 -2.79500 -0.72307 1.42952 1.34854 -2.86271 -0.71013 3.12157 -1.07294 1.02740 1.05022 3.13890 -1.04395 -1.07122 1.01746 3.11779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.009955 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 6 8 8 10 5 19 9 22 6 7 12 9 13 8 14 15 16 17 18 11 20 21 23 24 25 1.5165 1.466 1.4706 1.4834 1.4646 1.0005 1.4683 0.9924 1.5541 1.5529 1.1009 1.5297 1.1071 1.534 1.1006 1.1039 1.1056 1.1071 1.1025 1.5271 1.1106 1.1071 1.1051 1.1041 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 8 5 9 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 14 1 1 1 2 2 7 4 4 4 6 6 17 2 2 2 11 11 20 10 10 10 23 23 24 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 19 22 6 7 12 7 12 12 5 9 13 9 13 13 8 14 15 14 15 15 2 7 16 7 16 16 6 17 18 17 18 18 11 20 21 20 21 21 23 24 25 24 25 25 108.1154 113.8977 106.4258 107.1173 113.377 111.3745 105.4177 102.1761 111.4461 113.2889 105.4567 107.8633 105.5111 116.8021 110.7713 109.7121 101.4134 112.0344 111.0307 112.7445 109.643 109.744 111.8315 105.1064 106.5019 106.3307 109.9324 117.1316 110.482 111.5631 105.7785 109.9328 110.4105 108.5858 107.6207 108.4149 109.0931 111.3304 111.7797 108.525 110.095 110.8514 110.7574 108.1936 108.4861 108.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 8 8 8 6 6 6 10 10 10 8 8 8 19 19 19 22 22 22 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 1 1 1 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 6 6 6 8 8 8 8 8 8 10 10 10 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 9 13 2 7 16 1 7 16 11 20 21 6 7 12 6 17 18 1 9 13 1 9 13 1 9 13 8 14 15 8 14 15 8 14 15 4 17 18 4 17 18 4 17 18 1 2 16 1 2 16 1 2 16 23 24 25 23 24 25 23 24 1.382 126.8777 -115.9146 -90.5914 24.3624 149.2956 -66.0543 179.7453 52.0297 -179.2325 -58.7019 59.307 -73.3886 41.1893 164.4436 -52.6514 69.959 -172.1499 94.0398 -25.7126 -152.2803 -25.9247 -145.6771 87.7552 -147.211 93.0366 -33.5311 -81.5236 38.9543 162.051 39.8316 160.3095 -76.5938 159.8379 -79.6842 43.4125 59.5257 -64.0326 176.1864 177.9844 54.426 -65.355 -54.9263 -178.4847 61.7343 -40.1708 78.5457 -158.1347 -160.1467 -41.4302 81.8894 77.2671 -164.0164 -40.6968 178.7781 -61.5444 58.7962 60.1025 179.78 -59.8794 -61.4534 58.2241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328370 0.000000 3.343011 3.134231 0.000000 3.125759 4.662035 4.082047 0.000000 2.418374 2.991302 1.423879 3.782721 0.000000 1.458009 3.059264 2.464582 2.429174 1.558077 0.000000 2.378616 2.342485 2.440437 4.833741 1.541594 2.453318 0.000000 1.435830 1.429782 3.202082 4.397269 2.415666 2.375862 1.530339 0.000000 2.423672 3.504430 2.711405 1.430746 2.591328 1.531748 3.665956 3.390826 0.000000 2.862046 1.457151 4.327517 4.822744 4.227944 3.852316 3.708704 2.437483 3.944606 0.000000 4.105820 2.347368 4.628107 5.431261 4.973363 4.771399 4.645802 3.677652 4.484214 1.516488 0.000000 3.285370 4.071160 1.993031 4.254873 1.108686 2.236239 2.238787 3.365844 3.255960 5.328448 6.070174 0.000000 2.033916 4.045873 3.327256 2.495521 2.232522 1.111749 3.098819 3.112315 2.192101 4.769947 5.797682 2.443931 0.000000 3.302008 2.429562 2.505232 5.634314 2.197334 3.359917 1.108118 2.197619 4.337265 3.873979 4.540298 2.814114 4.117542 0.000000 2.922551 3.280762 3.321479 5.460292 2.208297 3.039797 1.102001 2.190478 4.449277 4.558816 5.624013 2.459722 3.341920 1.772362 0.000000 2.028233 2.105290 4.279832 5.139644 3.394907 3.247078 2.279764 1.100625 4.314339 2.696052 4.101804 4.226260 3.764424 2.864560 2.517209 0.000000 2.515407 2.956095 2.932296 2.083687 3.066542 2.190757 3.820080 3.254183 1.104972 3.124493 3.474370 3.949064 3.061750 4.327631 4.747629 4.150949 0.000000 3.373077 4.151982 2.439773 2.003440 2.729187 2.199910 4.068753 4.142976 1.109767 4.745685 5.052076 3.156508 2.756762 4.590420 4.859886 5.155534 1.814973 0.000000 3.245192 2.446159 0.993132 4.210827 1.995544 2.732975 2.535258 2.928053 2.780903 3.554921 3.688276 2.841968 3.767154 2.425730 3.581258 3.998270 2.609050 2.711504 0.000000 3.390828 2.077998 5.183342 5.702536 4.924510 4.596170 4.109052 2.761465 4.902175 1.103527 2.193466 5.988090 5.409843 4.238854 4.780570 2.573706 4.160160 5.756133 4.447839 0.000000 2.445525 2.090920 4.474557 4.010516 4.236193 3.461939 3.988510 2.616599 3.394534 1.104849 2.196753 5.303654 4.261064 4.412297 4.792307 2.893478 2.602694 4.334030 3.831677 1.811813 0.000000 2.882078 4.587900 4.636970 0.981461 4.158876 2.647394 4.952762 4.249395 1.992614 4.539203 5.306644 4.727836 2.644949 5.818037 5.522657 4.817184 2.352341 2.845632 4.654943 5.302924 3.595206 0.000000 4.867869 3.328319 5.673541 5.985577 5.989951 5.629389 5.660804 4.561525 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85939 0.94263 0.88732 1.03669 1.17237 1.23205 0.20584 0.39088 0.40145 1.13234 0.85939 0.93988 0.90459 1.17267 1.10415 1.16190 0.32413 0.30958 0.37119 1.13228 0.85952 0.94245 0.89596 1.10895 1.30233 1.05547 0.31062 0.49353 0.32281 1.13230 0.85953 0.94438 0.89194 1.18508 1.11112 1.16407 0.43990 0.33575 0.36386 1.17443 0.81412 0.74631 0.53796 0.91204 0.90483 0.74024 0.17586 0.12692 0.02755 1.17447 0.81394 0.75225 0.53639 0.82379 0.88550 0.84424 0.07901 0.06707 0.12914 1.17425 0.81414 0.72839 0.63559 0.88568 0.88795 0.91625 0.14334 0.12514 0.22074 1.17456 0.81402 0.77146 0.49140 0.77855 0.82971 0.88730 0.04742 0.06048 0.16551 1.17438 0.81420 0.74836 0.59738 0.89250 0.78979 0.91976 0.18248 0.09833 0.14139 1.17440 0.81421 0.74936 0.58847 0.89669 0.76630 0.93162 0.11807 0.07797 0.09705 1.17420 0.81432 0.72790 0.67541 0.91848 0.93359 0.87742 0.20598 0.22594 0.14217 0.51605 0.22557 0.51229 0.23778 0.50344 0.23428 0.51175 0.26002 0.52106 0.24015 0.51626 0.28044 0.50897 0.23486 0.47950 0.16724 0.51830 0.27867 0.51384 0.26957 0.49341 0.16556 0.51179 0.27558 0.51212 0.26598 0.51005 0.25680 -2.7184 -0.2140 2.2981 3.5660 -69.4655 -66.6816 -68.7109 -6.1478 4.4580 -2.7921 -1.1795 1.6044 -0.4249 -6.1478 4.4580 -2.7921 -27.1289 13.0116 10.8611 -10.6253 -8.0664 15.6025 -11.9506 4.3806 21.8539 3.0000 -1257.3797 -714.9696 -416.3862 -41.2639 46.8533 30.2772 52.8315 18.4477 28.7591 -343.9770 -271.5772 -210.1980 37.6080 44.0274 19.9162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432079 0.000000 3.266361 2.817699 0.000000 2.873142 4.674890 4.316844 0.000000 2.443618 2.922287 1.464588 3.893629 0.000000 1.516529 3.186495 2.523174 2.463265 1.554084 0.000000 2.382135 2.405090 2.492872 4.788892 1.552913 2.417592 0.000000 1.465980 1.470552 3.038095 4.243296 2.389073 2.414847 1.534047 0.000000 2.462311 3.830486 2.888648 1.468304 2.626586 1.529681 3.768782 3.529461 0.000000 3.006648 1.483397 4.049296 4.871670 4.221706 4.074697 3.776752 2.475962 4.387393 0.000000 4.369852 2.429838 4.510329 5.843176 5.110686 5.185569 4.821766 3.781298 5.247557 1.527134 0.000000 3.358237 3.986647 2.052855 4.425211 1.100869 2.208652 2.230528 3.374954 3.172601 5.318330 6.165939 0.000000 2.103184 4.129746 3.425239 2.678032 2.204774 1.107055 2.902533 3.086100 2.169763 4.997545 6.209785 2.423185 0.000000 3.349470 2.550542 2.642896 5.737555 2.214787 3.395231 1.100603 2.206843 4.607172 3.991322 4.778007 2.731110 3.950694 0.000000 2.768839 3.356952 3.429256 5.153580 2.204626 2.797766 1.103856 2.170317 4.302288 4.607258 5.779697 2.501059 2.860234 1.802958 0.000000 2.071766 2.119768 4.124790 4.916076 3.401007 3.301248 2.263310 1.105602 4.440222 2.679502 4.083294 4.295962 3.759906 2.790467 2.510504 0.000000 2.734756 3.368271 2.584298 2.139257 2.851055 2.172613 3.907790 3.511682 1.107088 3.791836 4.402541 3.577074 3.088468 4.563652 4.669221 4.472567 0.000000 3.433443 4.704386 3.102830 2.061955 2.938391 2.175219 4.330789 4.406927 1.102455 5.385867 6.130057 3.125232 2.523246 5.104984 4.798931 5.366516 1.794175 0.000000 3.057186 1.982505 1.000527 4.415530 1.993690 2.786101 2.505132 2.613842 3.119369 3.145351 3.518976 2.858659 3.818324 2.559490 3.578234 3.654573 2.564415 3.605722 0.000000 3.392625 2.115359 4.898914 5.547437 4.854726 4.684138 4.093967 2.711222 5.199536 1.110597 2.190756 5.927240 5.469698 4.280489 4.746088 2.441432 4.746004 6.236520 4.033207 0.000000 2.668447 2.121454 4.206933 4.022263 4.281165 3.747201 4.109547 2.725067 3.798809 1.107113 2.193736 5.370532 4.627261 4.567698 4.870465 2.998670 3.245591 4.851808 3.422620 1.800120 0.000000 2.404909 4.270761 4.532543 0.992372 4.037036 2.563964 4.626142 3.802763 1.999613 4.271494 5.364791 4.732348 2.840629 5.587926 4.976367 4.311356 2.446910 2.874514 4.443778 4.823369 3.356161 0.000000 5.068759 3.400002 5.538727 6.321521 6.098276 5.998155 5.803960 4.625688 5.936520 2.170970 1.105117 7.171485 6.988889 5.819130 6.709540 4.778955 5.083259 6.856687 4.562610 2.533144 2.546687 5.761751 0.000000 4.498265 2.699300 4.051921 5.541340 4.900809 5.017105 4.938333 4.087012 4.835444 2.179765 1.104062 5.900403 6.100545 4.908304 5.976566 4.637036 3.858489 5.597136 3.112900 3.109805 2.537207 5.230508 1.789455 0.000000 4.947420 2.675045 4.738114 6.717291 5.383237 5.730256 4.901873 4.060722 5.980065 2.178126 1.103462 6.384064 6.742034 4.616598 5.853995 4.286675 5.166054 6.811353 3.746192 2.540893 3.109152 6.263612 1.792269 1.790181 0.000000 1.3187606 0.8055063 0.6675489 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4295 LenP2D= 14936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.064965335070 -575.111392561761 -0.046427226691 -575.280593097323 -0.169200535562 -575.288945027110 -0.008351929787 -575.291480687291 -0.002535660181 -575.291516781336 -0.000036094045 -575.291527171883 -0.000010390548 -575.291619507903 -0.000092336020 -575.291619616554 -0.000000108651 -575.291619697149 -0.000000080596 -575.291619729321 -0.000000032172 -575.291619736482 -0.000000007161 -575.291619736594 -0.000000000112 -575.291619736591 0.000000000003 -575.291619736586 0.000000000004 -575.291619737 15 5.731848198404e+02 -2.766027722205e+03 9.085965258091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06949966e+00 -8.42015019e-02 9.04128708e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002623781 0.012126851 0.023953518 -0.009820286 -0.011883058 -0.014338596 -0.008742172 -0.004176964 -0.031755428 0.016492805 0.021346852 0.000869615 0.006872639 -0.002033193 0.008703932 0.007820371 -0.006023176 -0.001219453 -0.001285414 -0.012815910 0.012946661 0.001553796 -0.004700162 -0.000244010 0.011390511 -0.008654301 -0.011742605 -0.000323210 -0.000730867 -0.003339843 -0.006169844 0.004275136 -0.003076134 -0.003450366 0.004090255 0.004923088 0.001247223 -0.000361575 -0.009105173 0.002265941 0.003721050 0.001471750 0.002286311 0.002616225 0.002679456 -0.002985410 -0.003968319 0.003289164 -0.004524796 -0.006131130 -0.001163827 -0.006108551 -0.001784531 0.005000516 0.000107030 0.000049241 0.002039284 -0.003737059 0.004042361 0.002859429 -0.002202364 0.003365733 0.000937339 -0.002483834 0.003713511 0.006250875 -0.003334215 0.005350615 0.000124343 0.004779543 0.001413154 -0.001998040 -0.002272429 -0.002847797 0.001934138 0.031755428 0.007787657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.308270496732 -575.308282732412 -0.000012235681 -575.308282697927 0.000000034486 -575.308282776174 -0.000000078247 -575.308282779073 -0.000000002899 -575.308282779868 -0.000000000795 -575.308282779923 -0.000000000055 -575.308282779920 0.000000000003 -575.308282780 8 5.726423728926e+02 -2.745931111628e+03 8.988498429889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.785937 -18.779908 -18.749493 -18.748928 -10.010139 -9.963744 -9.956355 -9.954505 -9.939085 -9.916091 -9.898389 -0.981618 -0.928986 -0.920054 -0.911689 -0.723057 -0.705882 -0.678773 -0.606966 -0.566108 -0.555104 -0.524864 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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 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 -18.78594 -18.77991 -18.74949 -18.74893 -10.01014 -9.96374 -9.95636 -9.95451 -9.93909 -9.91609 -9.89839 -0.98162 -0.92899 -0.92005 -0.91169 -0.72306 -0.70588 -0.67877 -0.60697 -0.56611 -0.55510 -0.52486 -0.48448 -0.47357 -0.45041 -0.43380 -0.42022 -0.40224 -0.38814 -0.38240 -0.36883 -0.35804 -0.35357 -0.34655 -0.32901 -0.32719 -0.32031 -0.29015 -0.27229 -0.26888 -0.24105 -0.23575 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85930 0.94789 0.90926 1.00124 1.16033 1.23599 0.21408 0.39995 0.42168 1.13240 0.85937 0.94118 0.91897 1.14555 1.11194 1.15237 0.33041 0.33557 0.37770 1.13234 0.85948 0.94362 0.91664 1.08477 1.29367 1.06370 0.29290 0.49630 0.36520 1.13237 0.85948 0.94735 0.90705 1.17338 1.09524 1.16523 0.41438 0.36948 0.38013 1.17446 0.81411 0.74280 0.55556 0.88238 0.90363 0.75594 0.14800 0.13020 0.04115 1.17451 0.81396 0.75067 0.54879 0.81014 0.86995 0.85378 0.05112 0.06027 0.14908 1.17426 0.81415 0.72805 0.64390 0.89354 0.88584 0.90429 0.17528 0.12899 0.17739 1.17463 0.81402 0.76850 0.51266 0.77171 0.82882 0.86306 0.04395 0.06161 0.17944 1.17440 0.81422 0.74747 0.58904 0.95815 0.75263 0.87951 0.23156 0.07589 0.09477 1.17444 0.81422 0.74805 0.59297 0.87465 0.76746 0.93287 0.09870 0.08597 0.10922 1.17422 0.81435 0.72634 0.68409 0.90204 0.92918 0.88729 0.18559 0.21758 0.15946 0.51775 0.22819 0.51442 0.24791 0.50695 0.22083 0.50979 0.26372 0.51765 0.24301 0.51228 0.28442 0.51409 0.26202 0.46955 0.17030 0.51535 0.28787 0.51374 0.26787 0.48469 0.16653 0.50746 0.27940 0.50878 0.26459 0.50855 0.26101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C H H H H H H H H H H H H H H -0.282172 -0.305456 -0.448617 -0.444087 -0.148240 -0.082267 -0.525691 -0.018384 -0.317657 -0.198552 -0.680148 0.254064 0.237666 0.272224 0.226490 0.239335 0.203301 0.223886 0.360151 0.196777 0.218390 0.348782 0.213140 0.226632 0.230435 0.00000 -1.12787661e+00 -3.68737654e-01 9.26831692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8668 -0.9372 2.3558 3.8271 -66.8916 -69.0760 -69.2554 -10.5503 1.1061 -4.6778 1.5161 -0.6683 -0.8477 -10.5503 1.1061 -4.6778 -29.9169 -2.6067 19.3074 -19.3140 -17.6354 4.0931 -8.4693 7.9196 19.1785 0.3186 -1394.6245 -715.3543 -405.0468 -78.2568 -14.7162 -21.2529 34.5665 -9.2686 3.2663 -388.9777 -285.0738 -197.1764 16.8954 17.8178 15.6100 0 -575.3082828 5.318E-9 3.042E-5 1.1271583,-0.4968907,-0.6302676,-7.8438772,0.8223568,-3.477851 C01 [X(C7H14O4)] -1.1278766 -0.3687377 0.9268317 @ 0.000105907 0.000008732 -0.000057791 0.000062180 0.000010456 0.000013705 -0.000047710 0.000002971 -0.000012468 -0.000001782 -0.000005918 0.000030734 0.000033184 -0.000019872 0.000054827 -0.000042734 0.000061734 0.000084488 -0.000035673 0.000004204 -0.000059656 -0.000096740 -0.000070730 -0.000028772 -0.000017119 -0.000021160 0.000000945 -0.000015679 -0.000006690 -0.000019086 0.000000869 -0.000004688 0.000028040 -0.000011804 -0.000011960 -0.000006094 -0.000003735 0.000003749 -0.000023175 0.000013143 0.000015729 0.000016599 0.000029115 0.000005765 0.000029454 0.000012479 -0.000000952 0.000013223 0.000008395 -0.000009773 0.000014105 0.000007999 0.000006901 -0.000026152 -0.000011754 -0.000006216 -0.000022319 0.000007388 0.000002679 0.000006326 -0.000002243 0.000008245 0.000000535 0.000018530 0.000014517 -0.000032655 -0.000004650 0.000012164 -0.000007133 -0.000003379 -0.000007988 0.000003512 -0.000004188 0.000008100 -0.000001194 148.0725 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000251507 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28972.inp" -scrdir="/scratch/" chk=000251507-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251507 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000086 0.072293 0.021410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.503864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.1305868427 138 320 138 44 44 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432079 0.000000 3.266362 2.817699 0.000000 2.873142 4.674890 4.316843 0.000000 2.443619 2.922288 1.464588 3.893629 0.000000 1.516530 3.186496 2.523175 2.463264 1.554085 0.000000 2.382136 2.405090 2.492873 4.788892 1.552914 2.417593 0.000000 1.465980 1.470552 3.038096 4.243295 2.389073 2.414847 1.534047 0.000000 2.462311 3.830487 2.888649 1.468304 2.626586 1.529680 3.768782 3.529461 0.000000 3.006648 1.483397 4.049296 4.871670 4.221706 4.074698 3.776752 2.475962 4.387393 0.000000 4.369851 2.429837 4.510329 5.843176 5.110685 5.185568 4.821765 3.781298 5.247557 1.527134 0.000000 3.358236 3.986647 2.052855 4.425210 1.100868 2.208652 2.230528 3.374953 3.172601 5.318330 6.165938 0.000000 2.103184 4.129747 3.425239 2.678032 2.204775 1.107055 2.902533 3.086100 2.169763 4.997545 6.209785 2.423185 0.000000 3.349470 2.550542 2.642896 5.737555 2.214788 3.395232 1.100603 2.206843 4.607173 3.991323 4.778007 2.731110 3.950694 0.000000 2.768840 3.356953 3.429256 5.153580 2.204626 2.797766 1.103856 2.170318 4.302288 4.607259 5.779697 2.501058 2.860234 1.802959 0.000000 2.071767 2.119769 4.124791 4.916076 3.401008 3.301249 2.263310 1.105603 4.440222 2.679502 4.083293 4.295962 3.759906 2.790467 2.510505 0.000000 2.734756 3.368271 2.584298 2.139257 2.851055 2.172613 3.907790 3.511681 1.107088 3.791836 4.402540 3.577073 3.088468 4.563652 4.669221 4.472568 0.000000 3.433443 4.704386 3.102829 2.061955 2.938391 2.175218 4.330789 4.406927 1.102455 5.385867 6.130057 3.125231 2.523245 5.104984 4.798931 5.366516 1.794175 0.000000 3.057186 1.982506 1.000527 4.415530 1.993690 2.786102 2.505133 2.613842 3.119369 3.145351 3.518975 2.858659 3.818325 2.559490 3.578234 3.654574 2.564415 3.605722 0.000000 3.392626 2.115359 4.898915 5.547437 4.854726 4.684138 4.093967 2.711222 5.199537 1.110597 2.190756 5.927240 5.469698 4.280489 4.746088 2.441432 4.746004 6.236520 4.033208 0.000000 2.668446 2.121454 4.206934 4.022263 4.281165 3.747201 4.109547 2.725067 3.798809 1.107113 2.193736 5.370532 4.627261 4.567699 4.870466 2.998670 3.245591 4.851808 3.422620 1.800120 0.000000 2.404908 4.270761 4.532543 0.992372 4.037036 2.563964 4.626143 3.802763 1.999613 4.271494 5.364790 4.732348 2.840629 5.587927 4.976368 4.311356 2.446910 2.874514 4.443778 4.823369 3.356161 0.000000 5.068759 3.400002 5.538727 6.321521 6.098276 5.998155 5.803960 4.625688 5.936520 2.170970 1.105117 7.171485 6.988889 5.819130 6.709541 4.778955 5.083259 6.856687 4.562610 2.533144 2.546688 5.761751 0.000000 4.498265 2.699299 4.051921 5.541341 4.900809 5.017106 4.938333 4.087012 4.835445 2.179765 1.104062 5.900402 6.100545 4.908304 5.976566 4.637036 3.858489 5.597137 3.112900 3.109804 2.537207 5.230509 1.789455 0.000000 4.947420 2.675044 4.738114 6.717291 5.383238 5.730256 4.901873 4.060722 5.980065 2.178126 1.103462 6.384064 6.742034 4.616598 5.853995 4.286676 5.166054 6.811352 3.746192 2.540893 3.109152 6.263612 1.792268 1.790179 0.000000 C7H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,7,9,5,6,8,4,3,2,1/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s1s2s7;s4s6;s2;s10;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3187607 0.8055062 0.6675489 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= 4465 NPrTT= 22428 LenC2= 4295 LenP2D= 14936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.095852518870 -575.136810302015 -0.040957783144 -575.295062447414 -0.158252145399 -575.304978982215 -0.009916534801 -575.308064658767 -0.003085676552 -575.308124399190 -0.000059740423 -575.308137229311 -0.000012830121 -575.308138768683 -0.000001539372 -575.308266865008 -0.000128096325 -575.308267176264 -0.000000311255 -575.308267164875 0.000000011389 -575.308267189516 -0.000000024641 -575.308267190480 -0.000000000965 -575.308267190558 -0.000000000077 -575.308267190560 -0.000000000002 -575.308267190562 -0.000000000002 -575.308267191 16 5.726424320226e+02 -2.745931157135e+03 8.988498710793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 7.80D+01 1.40D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 8.01D+00 4.41D-01. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 2.45D-02 1.66D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 6.62D-06 2.13D-04. 39 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 3.50D-10 3.67D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 3.41D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.439 3.327 85.241 -1.606 1.500 79.294 141.707 1.764 129.433 -1.821 -3.569 132.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882S Fri Feb 9 05:17:11 2018 -18.78595 -18.77990 -18.74949 -18.74893 -10.01014 -9.96374 -9.95635 -9.95451 -9.93908 -9.91609 -9.89838 -0.98162 -0.92899 -0.92006 -0.91169 -0.72306 -0.70588 -0.67877 -0.60696 -0.56611 -0.55511 -0.52486 -0.48448 -0.47357 -0.45042 -0.43379 -0.42021 -0.40224 -0.38814 -0.38240 -0.36883 -0.35805 -0.35357 -0.34655 -0.32901 -0.32719 -0.32031 -0.29015 -0.27229 -0.26887 -0.24105 -0.23575 -0.21794 -0.20448 0.03271 0.04312 0.06858 0.07586 0.08474 0.09307 0.09330 0.09768 0.11356 0.12030 0.12958 0.13650 0.14225 0.15414 0.16262 0.16803 0.17124 0.17800 0.18629 0.18736 0.19117 0.20641 0.21823 0.23744 0.24071 0.26905 0.27080 0.28419 0.29029 0.30295 0.31237 0.33110 0.34751 0.35450 0.36936 0.37733 0.39286 0.40075 0.40598 0.41859 0.42443 0.44430 0.47392 0.50830 0.52409 0.55055 0.64291 0.65878 0.68669 0.74254 0.76974 0.80579 0.81428 0.84051 0.86558 0.88052 0.88518 0.89823 0.91624 0.93738 0.96715 0.98400 1.00855 1.02960 1.03515 1.04658 1.06015 1.07847 1.08469 1.09420 1.11619 1.13705 1.16545 1.17966 1.20507 1.21944 1.25862 1.29655 1.40362 1.65008 1.70867 1.72521 1.80603 22.40064 22.46954 22.52029 22.56122 22.61013 22.61917 22.63974 41.49163 41.50432 41.53332 41.54841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C H H H H H H H H H H H H H H -0.282131 -0.305511 -0.448604 -0.444110 -0.148230 -0.082520 -0.525666 -0.018356 -0.317507 -0.198340 -0.680111 0.254088 0.237703 0.272202 0.226467 0.239331 0.203281 0.223868 0.360146 0.196731 0.218331 0.348793 0.213120 0.226615 0.230410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.282131 -0.305511 -0.088458 -0.095317 0.105858 0.155183 -0.026997 0.220975 0.109641 0.216722 -0.009966 0.00000 1.09578657e+00 -5.18771620e-01 -8.92993077e-01 9.74390899e+01 3.32675016e+00 8.52413058e+01 -1.60623767e+00 1.50027695e+00 7.92940859e+01 -10.2581 -2.3289 -0.0005 0.0003 0.0005 7.2830 33.0325 61.3354 93.1293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4491 61.1088 93.0651 102.8851 130.4208 177.9813 212.7557 245.9481 297.3846 332.5064 374.7389 402.4181 437.3933 456.5528 485.6209 523.8211 629.2327 729.5687 745.7411 768.8437 793.9083 813.6759 834.0401 887.8668 904.3307 956.2905 961.2404 967.5620 1023.7120 1025.5353 1045.0938 1066.7996 1097.9366 1115.0731 1138.8135 1167.5061 1181.5706 1193.8298 1250.1951 1255.5026 1276.4947 1294.1724 1296.1184 1305.5597 1313.9685 1337.4473 1371.3044 1383.5397 1397.4740 1416.9610 1443.2111 1457.1566 1463.0259 1479.5333 1492.4971 2958.9373 2994.0156 2999.2667 3015.3269 3026.2850 3027.9320 3041.8818 3082.6423 3091.1762 3091.7340 3101.0691 3117.8228 3395.8773 3545.9299 3.0745 3.1000 2.6474 3.3655 3.3665 4.7362 2.6926 1.3840 4.0946 4.7371 3.8178 2.5300 1.1783 2.3499 3.4598 4.8087 1.1027 5.4881 3.3712 3.6892 3.0099 1.2178 3.2624 2.4297 3.5202 2.2380 3.9681 2.2054 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