Gaussian 09 GINC-KIMIK2078 CBGUSER 000253156 EM64L-G09RevD.01 15-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 132.0731 0 1 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1967.inp" -scrdir="/scratch/" chk=000253156.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 000253156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 4 6 5 6 7 24 5 7 11 8 12 9 10 13 14 15 16 17 18 19 20 21 22 23 1.4454 1.4517 1.4481 1.4447 1.4314 0.9851 1.5513 1.5347 1.1142 1.5185 1.1135 1.5152 1.519 1.1047 1.1059 1.095 1.101 1.0963 1.0996 1.0955 1.0977 1.0967 1.0961 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 9 3 3 3 4 4 13 5 5 5 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 24 5 7 11 7 11 11 4 8 12 8 12 12 2 9 10 9 10 10 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.7755 111.0111 109.597 105.2187 107.5585 104.0739 116.5584 112.2653 110.1618 104.4625 108.5603 103.4741 116.5049 111.5988 111.1378 104.6969 107.9423 109.7781 107.771 110.5258 115.5373 109.5914 109.2599 103.007 111.6368 112.5616 110.4083 112.1674 109.8307 112.4659 107.5512 108.5722 105.9528 110.6513 111.8131 110.8453 107.4545 107.2613 108.6416 110.9971 111.4286 111.2063 107.6748 108.233 107.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 4 4 4 6 6 6 5 5 5 24 24 24 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 2 2 2 4 4 4 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 7 11 2 9 10 4 8 12 1 9 10 4 13 14 2 8 12 2 8 12 2 8 12 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -9.8257 115.0698 -128.0562 18.2647 132.8846 -100.39 14.1257 -110.8176 131.0433 -20.0861 -134.8261 98.0612 -59.2261 63.3855 -179.2389 -2.4976 117.2347 -113.6539 -121.5433 -1.811 127.3004 110.0653 -130.2024 -1.091 77.6762 -43.5116 -168.3341 -164.5504 74.2619 -50.5606 -35.1469 -156.3346 78.8428 -172.9932 -53.4497 64.2794 69.5014 -170.955 -53.226 -59.8309 59.7126 177.4417 -43.2815 76.4617 -162.1517 69.2889 -170.9679 -49.5813 -166.5726 -46.8294 74.5572 -52.2271 67.7724 -172.7842 -167.2207 -47.2212 72.2223 70.091 -169.9095 -50.466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3815 LenP2D= 13575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00300 0.00418 0.00538 0.00618 0.00874 0.01370 0.03569 0.04083 0.04486 0.05131 0.05457 0.05605 0.05695 0.05727 0.05769 0.05804 0.05839 0.05904 0.06244 0.08252 0.08650 0.08970 0.10227 0.11660 0.12121 0.12988 0.13578 0.14967 0.15659 0.15858 0.15990 0.16024 0.16054 0.16108 0.16405 0.16414 0.17287 0.18288 0.20817 0.21354 0.21981 0.25710 0.29690 0.30574 0.30921 0.31180 0.32234 0.32353 0.32608 0.32980 0.33600 0.33753 0.33951 0.34016 0.34063 0.34104 0.34198 0.34296 0.34435 0.34992 0.35943 0.36938 0.39504 0.43778 0.50890 RFO step: Lambda=-1.52419759D-07. 1 2 3 0.00130989 0.00000136 0.00000000 0.00000176 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.82542 2.84911 2.81085 2.78867 2.76656 1.88009 2.92592 2.90774 2.08734 2.88594 2.09878 2.90087 2.88700 2.09891 2.08560 2.08800 2.08462 2.08360 2.08497 2.08524 2.08600 2.08493 2.08289 2.08560 1.88893 1.85946 1.85283 1.80421 1.88156 1.85401 2.02432 1.96596 1.92027 1.78365 1.89147 1.90362 2.05336 1.89901 1.92415 1.83487 1.87966 1.91715 1.94782 1.88672 1.99125 1.91534 1.93999 1.84433 1.91829 1.93998 1.90501 1.93077 1.91626 1.94148 1.88799 1.90007 1.88591 1.93195 1.91879 1.92398 1.88808 1.89865 1.90169 1.92189 1.92115 1.92119 1.90324 1.89806 1.89789 -0.32752 1.82487 -2.40046 -0.07261 2.00636 -2.09873 -0.66621 -2.84600 1.34207 0.46813 -1.56467 2.51506 -0.80318 1.32244 -2.89627 0.59857 2.66692 -1.41307 -1.45647 0.61188 2.81507 2.59225 -1.62260 0.58060 0.93073 -1.20782 2.96447 2.94248 0.80393 -1.30697 -1.08393 3.06070 0.94981 3.12429 -1.07643 1.01020 1.11422 -3.08650 -0.99987 -1.07665 1.00581 3.09244 -1.08349 1.00145 3.09823 0.92187 3.00681 -1.17960 3.06677 -1.13147 0.96531 -1.10168 0.99721 3.08902 -3.09483 -0.99593 1.09587 1.01054 3.10944 -1.08194 0.00000 0.00006 0.00012 0.00007 0.00000 0.00001 0.00006 0.00004 -0.00002 -0.00006 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00011 0.00023 0.00003 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00002 -0.00008 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00035 0.00016 -0.00012 0.00031 -0.00023 -0.00011 0.00007 0.00007 0.00001 -0.00003 -0.00008 -0.00003 0.00000 0.00011 0.00010 -0.00012 0.00030 -0.00003 -0.00018 -0.00004 0.00011 -0.00003 0.00001 0.00000 -0.00007 -0.00002 -0.00003 0.00006 0.00005 0.00002 -0.00009 -0.00001 -0.00007 0.00007 -0.00003 0.00000 0.00005 -0.00001 0.00012 0.00015 -0.00019 0.00002 -0.00002 -0.00008 -0.00192 -0.00196 -0.00185 0.00252 0.00247 0.00253 0.00095 0.00100 0.00092 -0.00211 -0.00201 -0.00180 0.00048 0.00053 0.00050 0.00058 0.00053 0.00066 0.00033 0.00029 0.00042 0.00027 0.00023 0.00036 0.00030 0.00026 0.00033 0.00030 0.00026 0.00033 0.00036 0.00032 0.00040 0.00019 0.00022 0.00028 0.00022 0.00025 0.00031 0.00014 0.00018 0.00024 0.00043 0.00042 0.00044 0.00046 0.00046 0.00047 0.00016 0.00016 0.00017 -0.00089 -0.00070 -0.00083 -0.00107 -0.00088 -0.00100 -0.00086 -0.00067 -0.00079 -0.00008 0.00013 0.00023 0.00010 -0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00013 -0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00024 -0.00012 0.00001 0.00006 0.00007 -0.00010 -0.00015 0.00012 -0.00013 0.00017 -0.00013 -0.00015 0.00003 0.00017 0.00003 0.00011 0.00013 -0.00010 -0.00014 -0.00002 -0.00005 -0.00009 0.00003 -0.00007 0.00006 0.00012 -0.00004 0.00012 0.00002 -0.00001 -0.00013 0.00004 0.00012 0.00007 -0.00021 -0.00002 0.00007 -0.00003 0.00015 0.00003 -0.00026 0.00013 0.00003 -0.00008 -0.00019 -0.00027 -0.00006 -0.00017 -0.00022 -0.00008 -0.00050 -0.00034 -0.00057 0.00042 0.00032 0.00052 0.00020 0.00002 0.00014 0.00046 0.00050 0.00065 0.00043 0.00047 0.00062 0.00048 0.00052 0.00067 -0.00023 -0.00004 -0.00019 -0.00023 -0.00004 -0.00019 -0.00042 -0.00023 -0.00037 0.00038 0.00041 0.00056 0.00050 0.00054 0.00069 0.00042 0.00046 0.00061 0.00154 0.00164 0.00151 0.00158 0.00168 0.00156 0.00130 0.00140 0.00127 0.00015 0.00043 0.00018 0.00013 0.00041 0.00016 0.00038 0.00066 0.00042 -0.00010 0.00010 0.00034 0.00033 0.00000 0.00001 0.00008 0.00005 -0.00004 -0.00018 -0.00009 -0.00011 0.00011 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00011 0.00004 -0.00011 0.00037 -0.00015 -0.00022 -0.00008 0.00019 -0.00012 0.00014 -0.00020 -0.00017 0.00003 0.00028 0.00013 -0.00001 0.00044 -0.00014 -0.00032 -0.00006 0.00007 -0.00012 0.00004 -0.00007 -0.00001 0.00010 -0.00007 0.00018 0.00007 0.00001 -0.00022 0.00003 0.00005 0.00014 -0.00025 -0.00002 0.00012 -0.00003 0.00027 0.00017 -0.00045 0.00015 0.00001 -0.00016 -0.00210 -0.00223 -0.00191 0.00235 0.00225 0.00245 0.00046 0.00066 0.00035 -0.00170 -0.00169 -0.00128 0.00068 0.00055 0.00064 0.00103 0.00102 0.00131 0.00076 0.00075 0.00103 0.00076 0.00075 0.00103 0.00006 0.00021 0.00014 0.00006 0.00021 0.00014 -0.00006 0.00009 0.00002 0.00056 0.00064 0.00084 0.00072 0.00080 0.00100 0.00056 0.00064 0.00084 0.00197 0.00206 0.00195 0.00204 0.00214 0.00203 0.00146 0.00155 0.00144 -0.00074 -0.00027 -0.00064 -0.00094 -0.00047 -0.00084 -0.00047 0.00000 -0.00037 2.82532 2.84922 2.81119 2.78900 2.76656 1.88009 2.92600 2.90779 2.08730 2.88575 2.09870 2.90076 2.88711 2.09888 2.08560 2.08803 2.08459 2.08363 2.08495 2.08527 2.08597 2.08491 2.08288 2.08565 1.88888 1.85957 1.85287 1.80411 1.88193 1.85386 2.02410 1.96588 1.92046 1.78352 1.89161 1.90342 2.05319 1.89904 1.92444 1.83499 1.87965 1.91758 1.94768 1.88639 1.99119 1.91541 1.93987 1.84436 1.91821 1.93997 1.90511 1.93069 1.91643 1.94155 1.88800 1.89985 1.88595 1.93200 1.91893 1.92374 1.88806 1.89877 1.90165 1.92217 1.92133 1.92074 1.90340 1.89807 1.89773 -0.32963 1.82264 -2.40236 -0.07027 2.00862 -2.09628 -0.66575 -2.84534 1.34242 0.46643 -1.56636 2.51378 -0.80250 1.32300 -2.89563 0.59960 2.66794 -1.41176 -1.45571 0.61263 2.81611 2.59300 -1.62185 0.58163 0.93079 -1.20760 2.96461 2.94254 0.80414 -1.30683 -1.08399 3.06080 0.94983 3.12485 -1.07579 1.01104 1.11494 -3.08570 -0.99887 -1.07609 1.00645 3.09329 -1.08152 1.00351 3.10018 0.92391 3.00895 -1.17757 3.06823 -1.12992 0.96675 -1.10242 0.99694 3.08838 -3.09577 -0.99641 1.09503 1.01007 3.10943 -1.08232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.004644 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.320833e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 4 6 5 6 7 24 5 7 11 8 12 9 10 13 14 15 16 17 18 19 20 21 22 23 1.4951 1.5077 1.4874 1.4757 1.464 0.9949 1.5483 1.5387 1.1046 1.5272 1.1106 1.5351 1.5277 1.1107 1.1037 1.1049 1.1031 1.1026 1.1033 1.1035 1.1039 1.1033 1.1022 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 5 7 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 9 3 3 3 4 4 13 5 5 5 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 24 5 7 11 7 11 11 4 8 12 8 12 12 2 9 10 9 10 10 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.2276 106.5392 106.1595 103.3737 107.8056 106.2271 115.9848 112.6411 110.0236 102.1953 108.373 109.0696 117.6488 108.8053 110.2458 105.1302 107.6964 109.8444 111.6017 108.1009 114.0903 109.7409 111.153 105.672 109.9098 111.1528 109.1489 110.6248 109.7934 111.2385 108.1737 108.8662 108.0549 110.6924 109.9386 110.2361 108.1793 108.7849 108.9585 110.1164 110.0739 110.076 109.0479 108.7508 108.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 6 4 4 4 6 6 6 5 5 5 24 24 24 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 2 2 2 4 4 4 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 7 11 2 9 10 4 8 12 1 9 10 4 13 14 2 8 12 2 8 12 2 8 12 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -18.7657 104.5575 -137.5361 -4.1605 114.9561 -120.2483 -38.1708 -163.064 76.8948 26.8219 -89.6487 144.1024 -46.0188 75.7705 -165.9442 34.2958 152.8032 -80.9629 -83.4494 35.058 161.2919 148.5247 -92.9679 33.266 53.327 -69.2029 169.8516 168.5916 46.0618 -74.8837 -62.1047 175.3654 54.4199 179.0085 -61.6749 57.8803 63.8399 -176.8434 -57.2883 -61.6878 57.6288 177.184 -62.0795 57.3788 177.5154 52.8192 172.2775 -67.5859 175.713 -64.8287 55.3079 -63.1216 57.1361 176.9877 -177.3204 -57.0628 62.7889 57.8999 178.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293168 0.000000 2.988325 4.695412 0.000000 1.445357 2.371798 2.424328 0.000000 2.381742 1.448066 3.832198 1.551287 0.000000 1.451684 1.444676 4.291610 2.384311 2.384143 0.000000 2.404730 3.552452 1.431388 1.534702 2.625019 3.396827 0.000000 3.511398 2.408851 4.313351 2.610525 1.518499 3.357147 2.915486 0.000000 2.399705 2.391503 5.380061 3.530748 3.542128 1.515241 4.715066 4.694021 0.000000 2.430453 2.435850 4.665910 3.272373 3.259265 1.519008 3.702655 3.635772 2.566677 0.000000 2.028242 3.078017 2.521832 1.114216 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6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85939 0.93901 0.91273 0.96561 1.13367 1.34463 0.16764 0.37697 0.45946 1.13233 0.85937 0.94128 0.91189 1.05906 1.08012 1.30220 0.29422 0.27466 0.41909 1.13230 0.85952 0.94395 0.89396 1.13481 0.97014 1.35443 0.40551 0.19325 0.54022 1.17444 0.81398 0.75026 0.54351 0.84255 0.79365 0.92379 0.06342 0.10418 0.12964 1.17444 0.81403 0.74849 0.53855 0.70814 0.89583 0.95233 0.03172 0.05691 0.16329 1.17464 0.81388 0.78090 0.36261 0.78595 0.74478 0.91217 -0.02239 0.02123 0.04652 1.17438 0.81416 0.74826 0.59591 0.86312 0.82141 0.91761 0.14194 0.11513 0.13104 1.17421 0.81429 0.72857 0.67932 0.93267 0.89712 0.90344 0.23238 0.17281 0.16784 1.17420 0.81425 0.72976 0.67739 0.91160 0.91399 0.91258 0.19024 0.18892 0.20285 1.17420 0.81425 0.73034 0.67181 0.93276 0.93410 0.87114 0.22886 0.22207 0.12458 0.51194 0.23594 0.51616 0.25085 0.51591 0.27967 0.51525 0.27505 0.51279 0.27196 0.50941 0.24592 0.51478 0.27008 0.50885 0.25039 0.51215 0.27133 0.50924 0.26214 0.51045 0.26131 0.51506 0.26830 0.51100 0.26068 0.48819 0.16252 -1.1548 0.7186 0.4837 1.4435 -70.3483 -58.9750 -59.8989 5.4269 -3.1877 -0.2797 -7.2743 4.0991 3.1752 5.4269 -3.1877 -0.2797 -40.8089 -4.0836 -1.4440 8.7040 3.8285 -3.8723 2.3793 -0.8703 2.5155 -1.4474 -1186.7346 -579.8685 -311.4498 6.8515 -77.3336 -63.0519 -7.5746 -55.2676 6.7817 -262.1493 -234.8345 -152.4440 11.2622 -15.6909 -11.6013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369024 0.000000 2.790021 4.273112 0.000000 1.495146 2.362796 2.456152 0.000000 2.388243 1.487436 3.866327 1.548330 0.000000 1.507687 1.475702 3.994168 2.432854 2.374843 0.000000 2.451548 3.162740 1.464000 1.538711 2.617747 3.345419 0.000000 3.771088 2.444735 4.488362 2.631376 1.527172 3.705577 3.044941 0.000000 2.456951 2.490403 5.230407 3.445467 3.180870 1.535073 4.666645 4.590257 0.000000 2.484132 2.431576 4.290981 3.515350 3.623717 1.527735 3.886644 4.696029 2.570003 0.000000 2.092498 3.303783 2.729947 1.104572 2.221294 3.254811 2.179824 3.194754 3.935856 4.444263 0.000000 2.795185 2.127305 4.630662 2.177033 1.110628 2.753966 3.525927 2.177069 2.999291 4.204275 2.405919 0.000000 2.774512 2.863743 2.133188 2.182949 2.783222 3.207853 1.110693 3.031432 4.688420 3.407983 3.097718 3.846393 0.000000 3.420894 3.861410 2.057734 2.193465 3.014868 4.296701 1.103652 2.969217 5.549028 4.926613 2.500701 3.859819 1.804407 0.000000 4.296358 3.416194 4.658799 2.939805 2.177585 4.522757 3.302131 1.104923 5.315614 5.614512 3.147018 2.535016 3.572726 2.899554 0.000000 4.499918 2.700829 5.534220 3.558323 2.165669 4.109501 4.090190 1.103134 4.782252 5.073762 4.119789 2.495293 3.937746 4.059347 1.788320 0.000000 3.990967 2.691513 4.204919 2.900054 2.183555 3.929839 2.754202 1.102592 5.079004 4.598667 3.641033 3.101850 2.440023 2.632711 1.795675 1.785090 0.000000 2.723935 2.707080 5.442745 3.347736 2.918744 2.184189 4.774338 4.310141 1.103317 3.517999 3.601378 2.370438 4.974750 5.505072 4.874610 4.459728 5.008829 0.000000 2.673577 3.435780 5.364851 3.933756 4.031139 2.174708 5.094294 5.510700 1.103461 2.866438 4.281556 3.846957 5.205409 6.041975 6.166331 5.807464 5.957479 1.787348 0.000000 3.427803 2.814961 6.129208 4.334704 3.790731 2.178803 5.468515 5.021213 1.103862 2.797770 4.922292 3.614169 5.315655 6.339726 5.854058 4.994561 5.477996 1.794489 1.796551 0.000000 2.758180 3.397104 4.506772 4.063023 4.438626 2.170403 4.439020 5.639210 2.813206 1.103295 4.842785 4.909261 4.104402 5.531838 6.484067 6.078679 5.576846 3.837382 2.666878 3.113297 0.000000 2.708432 2.655408 3.733808 3.434632 3.701119 2.169053 3.354177 4.530596 3.514241 1.102217 4.447028 4.512589 2.670869 4.362758 5.429915 5.025597 4.188593 4.338766 3.846295 3.815651 1.796077 0.000000 3.445339 2.702928 5.313970 4.354491 4.117800 2.170157 4.762974 5.040643 2.844452 1.103655 5.314848 4.632090 4.153744 5.737311 6.055304 5.194756 4.942733 3.823103 3.274484 2.625164 1.793921 1.792935 0.000000 2.251765 4.083906 0.994899 2.489769 3.916421 3.477313 1.985916 4.818761 4.628225 3.667804 2.829807 4.599692 2.467061 2.858320 5.129511 5.791621 4.627271 4.962491 4.615997 5.538075 3.701169 3.249556 4.746936 0.000000 1.6084086 1.1603300 0.8399348 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= 126 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3816 LenP2D= 13511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.904724712582 -499.974593205221 -0.069868492640 -500.144009580252 -0.169416375031 -500.152809849217 -0.008800268965 -500.155869431322 -0.003059582105 -500.155887719207 -0.000018287884 -500.155894004661 -0.000006285454 -500.155900218015 -0.000006213354 -500.155900355546 -0.000000137531 -500.155900420420 -0.000000064874 -500.155900458434 -0.000000038014 -500.155900462430 -0.000000003997 -500.155900462534 -0.000000000104 -500.155900462559 -0.000000000025 -500.155900462558 0.000000000001 -500.155900463 15 4.983180142658e+02 -2.391093596723e+03 7.820846190550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54314099e-01 2.82699831e-01 1.90295824e-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 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001600638 -0.027349649 0.001517724 -0.023753937 0.008390349 -0.008975738 0.018794197 -0.016991506 -0.000216713 0.010508733 0.005995848 -0.003439704 0.003717652 0.007916883 -0.010295566 -0.005786775 -0.004291258 -0.000244416 0.006390926 0.010549139 -0.004485968 0.000456372 0.011195804 0.001984827 -0.007989818 -0.005402763 -0.004486783 -0.005427132 -0.001109648 0.010032130 0.004216027 0.007726657 0.005759470 0.006637401 0.000469824 0.005725772 -0.005768238 0.005704892 0.000356454 -0.004805820 0.001633652 0.000283330 0.006497216 0.002677239 -0.000747328 -0.001192530 0.000884820 -0.002907025 0.001378531 -0.003076658 0.004138038 0.003342692 0.001645439 -0.000901451 -0.000995795 -0.004216981 0.004079951 -0.003367674 0.002646140 0.002261148 -0.000097548 -0.005242438 0.000708261 0.003755875 0.003002933 0.000563445 -0.005122548 0.001192314 -0.000626414 -0.002988445 -0.003951033 -0.000083445 0.027349649 0.007066312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.171135239672 -500.171182599854 -0.000047360182 -500.171182601616 -0.000000001762 -500.171183201959 -0.000000600343 -500.171254214338 -0.000071012380 -500.171254371166 -0.000000156828 -500.171254358231 0.000000012935 -500.171254400795 -0.000000042564 -500.171254402815 -0.000000002020 -500.171254402829 -0.000000000014 -500.171254402854 -0.000000000025 -500.171254403 11 4.977763476124e+02 -2.378896527890e+03 7.763358550360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.773855 -18.772826 -18.748020 -10.008443 -9.966300 -9.958748 -9.940923 -9.900798 -9.891988 -9.891969 -0.985188 -0.920410 -0.893821 -0.746011 -0.682281 -0.652806 -0.635325 -0.588101 -0.535457 -0.518854 -0.469036 -0.441583 -0.428536 -0.407515 -0.405572 -0.392767 -0.373979 -0.368372 -0.362241 -0.351914 -0.336446 -0.336090 -0.328969 -0.323140 -0.296497 -0.282666 -0.269807 -0.232683 -0.217753 -0.204304 0.027900 0.053392 0.077637 0.083279 0.085745 0.097523 0.114900 0.118820 0.122897 0.129545 0.135066 0.144826 0.147075 0.155756 0.160605 0.173448 0.179247 0.187418 0.192667 0.196906 0.203889 0.208604 0.216174 0.251772 0.258401 0.267035 0.287706 0.295149 0.299710 0.313402 0.329682 0.333674 0.356144 0.365117 0.383098 0.392199 0.400556 0.414007 0.418511 0.437039 0.455887 0.467418 0.508795 0.537449 0.612290 0.648543 0.675026 0.749681 0.793928 0.823823 0.837847 0.859639 0.883233 0.909545 0.932214 0.947800 0.964180 1.002330 1.006608 1.019621 1.048082 1.062352 1.066874 1.083861 1.094197 1.111523 1.125725 1.134980 1.160600 1.169382 1.198677 1.240158 1.275772 1.301379 1.378513 1.663133 1.717101 1.811042 22.404484 22.486795 22.568703 22.595463 22.624890 22.633050 22.642143 41.501213 41.533904 41.571883 29.116893 29.117551 29.118806 15.962446 15.959135 15.958354 15.958782 15.955955 15.954138 15.956178 2.228300 2.515308 2.788803 1.523670 1.566685 1.668928 1.362944 1.554376 1.613479 1.741746 1.303105 1.320043 1.364842 1.366454 1.375725 1.400703 1.175930 1.067643 1.281936 1.055900 1.399998 1.310750 1.395680 1.310725 1.871659 2.228268 2.263634 2.238603 2.267037 2.267062 2.010323 2.039201 1.580587 1.232745 1.741219 1.516069 1.221970 1.670150 1.127058 1.277575 1.153872 1.716690 1.454836 1.393820 1.322322 1.070262 1.551383 1.134940 1.321039 1.204117 1.357263 1.283841 1.617172 1.260193 1.612923 1.710847 1.734710 1.491673 1.946354 1.107280 1.590470 1.971649 2.058621 2.329283 2.161023 2.603624 2.017682 1.981193 2.007907 2.067682 1.862967 1.977485 1.946517 1.945604 1.941395 2.472000 2.345137 2.657512 2.621205 2.772716 2.960511 2.796911 3.044270 3.000778 2.982717 2.902409 2.813484 2.945585 3.081858 2.708985 2.604682 2.765883 2.661562 2.715231 2.668515 2.733026 2.665198 2.924040 2.630446 2.759997 2.795347 2.838991 2.830100 2.875726 3.146180 4.726107 5.151574 5.411616 57.412205 57.415624 57.404895 57.384614 57.381820 57.375501 57.398142 105.850101 105.843004 105.846636 4.977763476124D+02 PT2898.400S 2018-02-15T09:24:04.000+01:00 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.291441 -0.274222 -0.428096 -0.139432 -0.083730 0.379709 -0.322961 -0.702633 -0.715776 -0.704112 0.252122 0.232984 0.204423 0.209704 0.215254 0.244674 0.215138 0.240756 0.216518 0.228620 0.228246 0.216639 0.228325 0.349290 0.00000 -9.95875 -9.94092 -9.90080 -9.89199 -9.89197 -0.98519 -0.92041 -0.89382 -0.74601 -0.68228 -0.65281 -0.63532 -0.58810 -0.53546 -0.51885 -0.46904 -0.44158 -0.42854 -0.40752 -0.40557 -0.39277 -0.37398 -0.36837 -0.36224 -0.35191 -0.33645 -0.33609 -0.32897 -0.32314 -0.29650 -0.28267 -0.26981 -0.23268 -0.21775 -0.20430 0.02790 0.05339 0.07764 0.08328 0.08574 0.09752 0.11490 0.11882 0.12290 0.12954 0.13507 0.14483 0.14707 0.15576 0.16060 0.17345 0.17925 0.18742 0.19267 0.19691 0.20389 0.20860 0.21617 0.25177 0.25840 0.26704 0.28771 0.29515 0.29971 0.31340 0.32968 0.33367 0.35614 0.36512 0.38310 0.39220 0.40056 0.41401 0.41851 0.43704 0.45589 0.46742 0.50879 0.53745 0.61229 0.64854 0.67503 0.74968 0.79393 0.82382 0.83785 0.85964 0.88323 0.90954 0.93221 0.94780 0.96418 1.00233 1.00661 1.01962 1.04808 1.06235 1.06687 1.08386 1.09420 1.11152 1.12573 1.13498 1.16060 1.16938 1.19868 1.24016 1.27577 1.30138 1.37851 1.66313 1.71710 1.81104 22.40448 22.48680 22.56870 22.59546 22.62489 22.63305 22.64214 41.50121 41.53390 41.57188 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 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0.01076 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85929 0.94561 0.93399 0.96447 1.10031 1.32604 0.21669 0.37767 0.46671 1.13245 0.85926 0.94798 0.93801 1.15455 1.01331 1.22864 0.37461 0.24703 0.38654 1.13236 0.85947 0.94737 0.90692 1.13727 0.95765 1.33999 0.40335 0.22053 0.54026 1.17448 0.81401 0.74998 0.53645 0.84657 0.76490 0.92903 0.06023 0.08360 0.15471 1.17447 0.81402 0.74453 0.56487 0.76488 0.90116 0.87370 0.06286 0.04006 0.10433 1.17472 0.81382 0.77463 0.41269 0.76337 0.70640 0.93453 -0.00098 0.01207 0.03880 1.17440 0.81423 0.74457 0.59709 0.90546 0.77823 0.90791 0.16292 0.08422 0.14210 1.17420 0.81432 0.72465 0.70573 0.92554 0.86891 0.93117 0.21474 0.14741 0.22256 1.17423 0.81429 0.72911 0.67574 0.90263 0.92746 0.89148 0.17688 0.21413 0.17515 1.17422 0.81426 0.72869 0.69054 0.93158 0.92631 0.86820 0.22039 0.20528 0.13958 0.51521 0.24269 0.51793 0.27014 0.51368 0.28857 0.51576 0.26662 0.50794 0.27684 0.50817 0.25226 0.50951 0.25604 0.51060 0.26407 0.50721 0.26469 0.50798 0.27327 0.50762 0.27450 0.50880 0.25582 0.50738 0.26861 0.47958 0.16832 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.323235 -0.282393 -0.445179 -0.113967 -0.044872 0.369948 -0.311123 -0.729224 -0.681095 -0.699043 0.242098 0.211933 0.197755 0.217621 0.215216 0.239569 0.234458 0.225331 0.228092 0.218749 0.217880 0.235375 0.224013 0.352094 0.00000 -7.23395358e-01 4.95482845e-01 -5.41611417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8387 1.2594 -1.3766 2.6195 -68.3161 -60.0914 -60.4511 8.2512 -3.8507 -1.9638 -5.3632 2.8615 2.5017 8.2512 -3.8507 -1.9638 -33.8164 -0.3600 -23.5854 1.7863 9.8940 -20.4043 -4.0268 2.2425 -5.6842 5.1393 -1055.2539 -643.6199 -360.8820 -17.0500 -106.0987 -78.4048 50.5044 -63.4454 67.4869 -278.4119 -237.8679 -172.6629 35.6096 -15.5935 -18.8996 0 -500.1712544 9.379E-9 4.313E-5 -3.9874262,2.1274508,1.8599754,6.1345541,-2.8628841,-1.4600241 C01 [X(C7H14O3)] -0.7233954 0.4954828 -0.5416114 @ 0.000037165 0.000023597 -0.000087439 -0.000126547 0.000040084 0.000084392 -0.000001726 0.000000335 0.000047482 0.000038096 -0.000079531 0.000049737 0.000086296 0.000152652 -0.000128726 -0.000017035 -0.000105184 -0.000028568 0.000026385 0.000042345 0.000020028 -0.000046140 -0.000072015 -0.000030161 -0.000000659 0.000039428 0.000013411 0.000020055 -0.000036749 0.000026129 -0.000019514 0.000013254 0.000010318 -0.000029162 -0.000020712 0.000041234 0.000020578 -0.000024404 -0.000017261 0.000001215 -0.000005966 -0.000008891 0.000020415 -0.000000292 -0.000000563 0.000018637 -0.000000023 0.000002730 0.000032884 0.000000979 0.000006899 0.000003015 -0.000022986 0.000000092 -0.000021842 -0.000007480 0.000007569 0.000011983 0.000015584 0.000011597 -0.000015450 0.000006528 0.000014419 -0.000026591 0.000021048 0.000008323 -0.000003895 0.000029036 -0.000017566 -0.000008161 -0.000009526 -0.000025185 132.0731 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000253156 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3289.inp" -scrdir="/scratch/" chk=000253156-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 000253156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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| 0.000232 0.000068 0.046524 0.012323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.548453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.6130810344 128 296 128 40 40 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 24 24 24 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 0 132.0731 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369023 0.000000 2.790022 4.273112 0.000000 1.495146 2.362796 2.456152 0.000000 2.388243 1.487436 3.866327 1.548331 0.000000 1.507686 1.475702 3.994168 2.432854 2.374843 0.000000 2.451549 3.162741 1.463999 1.538712 2.617748 3.345419 0.000000 3.771087 2.444736 4.488361 2.631377 1.527172 3.705577 3.044941 0.000000 2.456950 2.490403 5.230407 3.445467 3.180870 1.535073 4.666646 4.590258 0.000000 2.484132 2.431576 4.290981 3.515350 3.623717 1.527734 3.886644 4.696029 2.570003 0.000000 2.092498 3.303783 2.729946 1.104572 2.221295 3.254811 2.179823 3.194754 3.935857 4.444263 0.000000 2.795185 2.127305 4.630663 2.177034 1.110629 2.753967 3.525928 2.177069 2.999292 4.204275 2.405920 0.000000 2.774512 2.863743 2.133188 2.182949 2.783222 3.207853 1.110694 3.031432 4.688420 3.407983 3.097717 3.846394 0.000000 3.420894 3.861411 2.057733 2.193467 3.014868 4.296701 1.103652 2.969217 5.549028 4.926614 2.500700 3.859820 1.804407 0.000000 4.296357 3.416194 4.658798 2.939805 2.177585 4.522757 3.302131 1.104923 5.315615 5.614512 3.147018 2.535016 3.572727 2.899554 0.000000 4.499917 2.700829 5.534220 3.558323 2.165668 4.109501 4.090191 1.103134 4.782252 5.073762 4.119788 2.495293 3.937746 4.059347 1.788321 0.000000 3.990967 2.691514 4.204919 2.900055 2.183555 3.929839 2.754203 1.102591 5.079005 4.598667 3.641033 3.101850 2.440024 2.632712 1.795674 1.785090 0.000000 2.723934 2.707080 5.442745 3.347735 2.918745 2.184189 4.774338 4.310142 1.103318 3.517999 3.601379 2.370438 4.974750 5.505072 4.874609 4.459728 5.008829 0.000000 2.673576 3.435779 5.364851 3.933755 4.031139 2.174707 5.094294 5.510700 1.103460 2.866438 4.281556 3.846956 5.205409 6.041975 6.166330 5.807463 5.957478 1.787348 0.000000 3.427802 2.814960 6.129208 4.334704 3.790731 2.178804 5.468516 5.021213 1.103862 2.797771 4.922293 3.614170 5.315656 6.339727 5.854058 4.994561 5.477997 1.794490 1.796552 0.000000 2.758180 3.397104 4.506771 4.063022 4.438625 2.170402 4.439019 5.639209 2.813205 1.103295 4.842785 4.909261 4.104402 5.531838 6.484066 6.078679 5.576846 3.837382 2.666877 3.113297 0.000000 2.708432 2.655408 3.733808 3.434633 3.701119 2.169053 3.354178 4.530596 3.514242 1.102218 4.447029 4.512589 2.670869 4.362758 5.429915 5.025597 4.188594 4.338766 3.846296 3.815652 1.796078 0.000000 3.445339 2.702928 5.313969 4.354490 4.117799 2.170157 4.762974 5.040643 2.844452 1.103654 5.314848 4.632090 4.153744 5.737311 6.055303 5.194755 4.942733 3.823103 3.274484 2.625164 1.793922 1.792935 0.000000 2.251766 4.083906 0.994899 2.489769 3.916421 3.477313 1.985915 4.818762 4.628225 3.667804 2.829807 4.599693 2.467061 2.858320 5.129511 5.791621 4.627272 4.962491 4.615997 5.538076 3.701169 3.249556 4.746936 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:8,9,10,7,5,4,6,3,2,1/E:(2,3)/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s3s4;s5;s6;s6;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6084087 1.1603299 0.8399347 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= 3916 NPrTT= 19558 LenC2= 3816 LenP2D= 13511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.932954082683 -499.994820994394 -0.061866911710 -500.156681319461 -0.161860325067 -500.168311390185 -0.011630070725 -500.171085907375 -0.002774517190 -500.171160471509 -0.000074564134 -500.171167258134 -0.000006786625 -500.171168288884 -0.000001030750 -500.171223420781 -0.000055131897 -500.171223645563 -0.000000224782 -500.171223633753 0.000000011810 -500.171223708812 -0.000000075059 -500.171223710172 -0.000000001360 -500.171223710256 -0.000000000084 -500.171223710276 -0.000000000020 -500.171223710 15 4.977764936132e+02 -2.378896778989e+03 7.763359806315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35177040. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 7.67D+01 2.18D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 1.36D+01 4.14D-01. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 3.47D-02 1.91D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 6.99D-06 2.53D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 2.38D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 2.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.330 5.542 85.933 -0.666 -1.346 72.244 139.311 5.971 134.088 -5.271 3.445 118.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702S 2018-02-15T09:27:06.000+01:00 -18.77383 -18.77283 -18.74802 -10.00844 -9.96629 -9.95875 -9.94092 -9.90080 -9.89199 -9.89197 -0.98518 -0.92041 -0.89382 -0.74601 -0.68228 -0.65281 -0.63532 -0.58810 -0.53546 -0.51885 -0.46904 -0.44158 -0.42854 -0.40752 -0.40557 -0.39277 -0.37398 -0.36837 -0.36224 -0.35191 -0.33645 -0.33609 -0.32897 -0.32314 -0.29650 -0.28267 -0.26981 -0.23268 -0.21774 -0.20431 0.02790 0.05341 0.07763 0.08329 0.08575 0.09750 0.11490 0.11882 0.12290 0.12955 0.13507 0.14482 0.14708 0.15575 0.16061 0.17344 0.17925 0.18743 0.19266 0.19691 0.20390 0.20860 0.21617 0.25177 0.25839 0.26704 0.28770 0.29514 0.29971 0.31341 0.32968 0.33368 0.35615 0.36513 0.38310 0.39221 0.40059 0.41404 0.41848 0.43705 0.45584 0.46742 0.50878 0.53745 0.61228 0.64855 0.67502 0.74969 0.79392 0.82383 0.83788 0.85965 0.88323 0.90955 0.93222 0.94781 0.96418 1.00234 1.00661 1.01960 1.04808 1.06235 1.06687 1.08385 1.09419 1.11152 1.12572 1.13499 1.16060 1.16938 1.19867 1.24016 1.27577 1.30139 1.37851 1.66314 1.71709 1.81104 22.40449 22.48680 22.56871 22.59546 22.62489 22.63305 22.64214 41.50121 41.53391 41.57189 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.323176 -0.282423 -0.445199 -0.114197 -0.044783 0.369969 -0.311010 -0.729267 -0.681011 -0.699074 0.242170 0.211935 0.197726 0.217596 0.215225 0.239582 0.234449 0.225305 0.228075 0.218729 0.217889 0.235362 0.224030 0.352099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.323176 -0.282423 -0.093100 0.127973 0.167152 0.369969 0.104312 -0.040010 -0.008902 -0.021793 0.00000 -5.92478709e-01 8.27778636e-01 -1.60052400e-01 9.53300130e+01 5.54169257e+00 8.59329972e+01 -6.66286135e-01 -1.34633307e+00 7.22444512e+01 -18.5361 -12.9326 -0.0002 0.0007 0.0010 10.1784 57.0903 109.9462 128.5317 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 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 57.0226 109.9360 128.5278 162.6784 177.2382 211.6316 217.7156 244.0566 289.5969 316.9185 342.4670 393.3847 465.9842 473.5439 502.2308 510.0778 601.6535 665.9847 708.2006 770.9576 821.3600 856.4557 913.5418 922.1297 956.1424 968.7855 983.2099 1008.7383 1020.4402 1067.7520 1124.1989 1139.7714 1161.5628 1180.0540 1207.6168 1239.6387 1256.9424 1287.4968 1312.7083 1342.6895 1357.8831 1378.1393 1386.5379 1388.9590 1394.3718 1450.2610 1452.1713 1462.4574 1465.6727 1470.2956 1471.5533 1483.2763 2959.0487 2961.0817 2997.0145 2998.5252 3003.1010 3041.9325 3069.3067 3094.4353 3098.2311 3101.8854 3106.9345 3107.1419 3113.6258 3506.8024 4.5414 3.1735 2.8609 1.0493 3.1846 1.1023 1.0519 2.3850 2.8013 2.9112 3.1000 2.6449 3.4872 2.9277 2.5121 1.3068 3.7691 3.2350 5.5534 3.3954 3.1138 4.3860 2.0637 1.5965 2.4669 2.1917 1.3103 2.1342 2.4542 2.2170 1.8117 2.4117 1.4592 1.4925 2.7113 2.0422 2.1583 1.2714 1.2163 1.2900 1.4172 1.3003 1.3119 1.2258 1.2574 1.0502 1.0500 1.0572 1.0731 1.0658 1.0512 1.0492 1.0843 1.0669 1.0352 1.0365 1.0355 1.0863 1.0974 1.0988 1.1002 1.1000 1.0999 1.1001 1.1005 1.0648 0.0087 0.0226 0.0278 0.0164 0.0589 0.0291 0.0294 0.0837 0.1384 0.1723 0.2142 0.2412 0.4461 0.3868 0.3733 0.2003 0.8039 0.8454 1.6410 1.1891 1.2377 1.8955 1.0148 0.7998 1.3288 1.2119 0.7463 1.2795 1.5057 1.4892 1.3490 1.8459 1.1600 1.2245 2.3296 1.8490 2.0090 1.2418 1.2349 1.3702 1.5395 1.4550 1.4860 1.3933 1.4404 1.3014 1.3046 1.3323 1.3582 1.3575 1.3412 1.3600 5.5938 5.5113 5.4782 5.4910 5.5021 5.9222 6.0909 6.1992 6.2223 6.2356 6.2556 6.2574 6.2862 7.7151 0.5910 8.5760 3.5870 0.3408 0.5933 0.5255 0.5509 0.4157 2.2410 1.4730 2.0464 4.6136 2.1334 1.4057 11.0588 144.7101 1.2754 1.5593 27.9396 22.8745 35.1900 8.2684 1.5194 3.7844 78.3554 63.5562 0.9371 41.2679 56.7995 34.6899 9.9080 8.5636 51.5325 4.3022 130.5199 28.6590 20.4770 27.0843 1.8874 9.2019 17.3019 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