Gaussian 09 GINC-KIMIK2023 CBGUSER 000089938 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1146999999999 0 1 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16870.inp" -scrdir="/scratch/" chk=000089938.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089938 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 10 10 11 14 14 14 15 15 15 16 16 16 7 14 12 15 13 16 12 13 7 9 12 10 9 11 13 17 11 18 19 20 21 22 23 24 25 26 27 28 1.3628 1.4259 1.3674 1.4316 1.3683 1.4316 1.237 1.2382 1.3949 1.3949 1.4564 1.395 1.395 1.3948 1.4542 1.0877 1.3949 1.0845 1.087 1.0954 1.0954 1.0951 1.094 1.094 1.0932 1.0932 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 7 7 9 1 1 6 9 9 11 6 6 8 7 7 11 8 8 10 2 2 4 3 3 5 1 1 1 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 9 12 12 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 4 6 6 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.0148 116.7854 116.8671 119.9929 120.8813 119.1258 120.9114 119.0914 119.9971 120.0026 120.0245 119.973 120.0042 120.8732 119.119 120.0081 124.1709 115.8207 119.9951 121.5972 118.4033 124.1467 111.4975 124.3557 123.9803 111.5785 124.4412 111.6576 111.6719 107.071 112.4671 106.7876 106.7861 110.1538 110.154 108.1564 110.6981 108.8099 108.8073 108.1484 110.1512 110.1524 108.8138 108.8145 110.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 12 12 12 16 16 13 13 13 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 14 14 14 12 12 15 15 15 13 13 16 16 16 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 6 10 20 21 22 4 6 23 24 25 5 8 26 27 28 1 10 1 10 8 17 8 17 2 4 2 4 11 18 11 18 6 17 6 17 10 19 10 19 3 5 3 5 8 19 8 19 -179.9982 -0.0107 63.4893 -63.3986 -179.9576 0.0079 -179.9371 61.223 -61.172 -179.973 0.0152 -179.9435 -179.9928 61.2048 -61.1889 179.9821 -0.0053 -0.0144 179.9981 0.0049 -179.299 -179.9985 0.6976 -150.0586 29.9964 29.9447 -150.0002 -179.9775 -0.1775 0.0102 179.8101 -0.0093 179.3068 -179.9532 -0.6371 0.0142 -179.2069 179.9581 0.737 -150.1031 29.9384 29.953 -150.0055 -0.0146 179.2312 -179.8308 -0.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6478 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.60D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00539 0.01187 0.01274 0.01333 0.01902 0.01914 0.02090 0.02114 0.02132 0.02140 0.02150 0.02155 0.02157 0.02162 0.02188 0.02502 0.05960 0.06053 0.09542 0.10168 0.10249 0.10723 0.10730 0.10788 0.13262 0.14595 0.15995 0.16000 0.16001 0.16019 0.16023 0.16033 0.16049 0.16074 0.16159 0.16331 0.21837 0.22390 0.23596 0.24449 0.24849 0.24960 0.24996 0.25001 0.25084 0.25141 0.26097 0.27386 0.33006 0.34136 0.34202 0.34270 0.34354 0.34357 0.34357 0.34408 0.34448 0.34634 0.34927 0.35125 0.35359 0.36340 0.37807 0.39387 0.40760 0.41429 0.42563 0.43607 0.46316 0.46397 0.48771 0.48950 0.49791 0.51559 0.56528 0.86997 0.87942 RFO step: Lambda=-9.97624714D-09. 1 2 0.00035834 0.00000015 0.00000012 0.00000006 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 R26 R27 R28 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 2.61691 2.77694 2.66429 2.79435 2.65216 2.79700 2.36621 2.37394 2.71532 2.67106 2.82404 2.68864 2.67201 2.67938 2.80787 2.06500 2.65261 2.06558 2.06625 2.09067 2.09123 2.07657 2.08520 2.08480 2.07704 2.07706 2.08456 2.08462 2.07147 2.00783 2.01063 2.06689 2.12737 2.08876 2.04805 2.14539 2.08961 2.07957 2.06666 2.13695 2.12579 2.07849 2.07890 2.10454 2.09756 2.08109 2.09988 2.08128 2.10203 2.12471 1.92545 2.23292 2.13627 1.95259 2.19433 1.94072 1.94237 1.82259 1.92034 1.91715 1.91854 1.92768 1.92621 1.82788 1.90139 1.93995 1.94024 1.82981 1.92581 1.92546 1.94024 1.93987 1.90212 3.13736 0.01325 1.07040 -1.07717 3.13697 0.01996 -3.10772 1.05789 -1.04567 -3.13527 -0.00062 3.14100 3.13582 1.04532 -1.05747 -3.11161 0.01308 0.04910 -3.10939 -0.01304 3.13274 3.10986 -0.02754 -2.90166 0.25493 0.25929 -2.86731 3.11901 -0.01965 -0.00470 3.13983 0.00436 -3.14142 -3.13548 0.00192 0.00446 -3.13913 -3.13896 0.00064 -3.13872 0.00290 0.00468 -3.13688 -0.00421 3.13941 3.13448 -0.00509 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00007 0.00005 0.00003 -0.00003 0.00000 0.00004 0.00004 0.00003 -0.00002 0.00001 -0.00005 -0.00005 0.00004 0.00007 0.00002 0.00005 0.00007 0.00010 0.00012 -0.00007 -0.00005 -0.00012 -0.00010 0.00074 0.00074 0.00079 0.00079 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00005 0.00007 0.00009 -0.00014 -0.00014 -0.00018 -0.00018 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00007 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00034 -0.00039 0.00027 0.00031 0.00029 0.00005 0.00012 -0.00056 -0.00056 -0.00054 -0.00001 0.00001 0.00020 0.00022 0.00021 -0.00012 -0.00008 -0.00010 -0.00005 0.00005 0.00005 0.00003 0.00002 0.00006 0.00014 0.00009 0.00016 0.00011 0.00008 0.00006 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00006 -0.00005 0.00007 0.00009 0.00011 0.00013 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00007 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00010 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00009 0.00002 0.00006 -0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00007 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00006 -0.00027 -0.00034 0.00030 0.00028 0.00029 0.00009 0.00016 -0.00053 -0.00058 -0.00053 -0.00006 -0.00004 0.00025 0.00029 0.00023 -0.00007 -0.00001 0.00000 0.00007 -0.00002 0.00000 -0.00009 -0.00007 0.00080 0.00088 0.00088 0.00095 0.00010 0.00007 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00003 -0.00006 -0.00001 -0.00003 2.61692 2.77695 2.66432 2.79439 2.65217 2.79704 2.36619 2.37392 2.71531 2.67106 2.82411 2.68862 2.67203 2.67936 2.80789 2.06499 2.65265 2.06559 2.06625 2.09066 2.09123 2.07659 2.08519 2.08479 2.07706 2.07708 2.08455 2.08461 2.07137 2.00780 2.01061 2.06691 2.12735 2.08877 2.04807 2.14539 2.08960 2.07954 2.06667 2.13697 2.12580 2.07848 2.07890 2.10454 2.09764 2.08100 2.09990 2.08134 2.10195 2.12469 1.92547 2.23292 2.13625 1.95259 2.19434 1.94069 1.94235 1.82262 1.92038 1.91713 1.91853 1.92768 1.92616 1.82789 1.90145 1.93996 1.94022 1.82983 1.92578 1.92547 1.94021 1.93985 1.90218 3.13708 0.01291 1.07071 -1.07688 3.13726 0.02005 -3.10757 1.05736 -1.04625 -3.13580 -0.00068 3.14096 3.13607 1.04560 -1.05723 -3.11168 0.01308 0.04910 -3.10933 -0.01306 3.13273 3.10978 -0.02761 -2.90085 0.25581 0.26016 -2.86636 3.11911 -0.01957 -0.00466 3.13983 0.00438 -3.14142 -3.13547 0.00192 0.00447 -3.13909 -3.13894 0.00068 -3.13879 0.00285 0.00461 -3.13694 -0.00424 3.13935 3.13448 -0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002517 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 10 10 11 14 14 14 15 15 15 16 16 16 7 14 12 15 13 16 12 13 7 9 12 10 9 11 13 17 11 18 19 20 21 22 23 24 25 26 27 28 1.3848 1.4695 1.4099 1.4787 1.4035 1.4801 1.2521 1.2562 1.4369 1.4135 1.4944 1.4228 1.414 1.4179 1.4859 1.0928 1.4037 1.0931 1.0934 1.1063 1.1066 1.0989 1.1034 1.1032 1.0991 1.0991 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 13 7 7 9 1 1 6 9 9 11 6 6 8 7 7 11 8 8 10 2 2 4 3 3 5 1 1 1 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 9 12 12 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 4 6 6 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.6864 115.0399 115.2006 118.4243 121.8894 119.6773 117.3446 122.9219 119.7259 119.1506 118.4111 122.4382 121.7989 119.0886 119.1121 120.5812 120.1811 119.2376 120.3143 119.2483 120.4373 121.7371 110.3204 127.9369 122.3994 111.8749 125.7257 111.1952 111.2894 104.4268 110.0274 109.8444 109.9243 110.4479 110.3638 104.73 108.9414 111.1512 111.1678 104.8405 110.3409 110.3209 111.1675 111.1466 108.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 15 15 12 12 12 16 16 13 13 13 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 7 7 14 14 14 12 12 15 15 15 13 13 16 16 16 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 6 10 20 21 22 4 6 23 24 25 5 8 26 27 28 1 10 1 10 8 17 8 17 2 4 2 4 11 18 11 18 6 17 6 17 10 19 10 19 3 5 3 5 8 19 8 179.7572 0.7589 61.3296 -61.7172 179.7352 1.1438 -178.0594 60.6129 -59.9123 -179.6379 -0.0354 179.9663 179.6695 59.8922 -60.5883 -178.2823 0.7495 2.8132 -178.1551 -0.7474 179.4926 178.1821 -1.5779 -166.2528 14.6063 14.856 -164.2848 178.7064 -1.1258 -0.2691 179.8988 0.25 -179.99 -179.6497 0.1102 0.2556 -179.8588 -179.8489 0.0368 -179.8357 0.166 0.2681 -179.7302 -0.241 179.8747 179.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 212.1146999999999 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095802 0.000000 6.237152 6.090589 0.000000 2.740094 2.301885 7.066851 0.000000 6.392027 5.086481 2.302020 6.322607 0.000000 2.399181 2.334598 4.706009 2.384247 4.289883 0.000000 1.362759 3.583134 4.914824 2.932226 5.048636 1.394940 0.000000 4.152466 4.083259 2.334631 4.759347 2.384228 2.416167 2.789824 0.000000 3.667261 2.714338 3.576790 3.565310 2.915567 1.394939 2.416019 1.394951 0.000000 2.377316 4.705707 4.100170 4.305569 4.761443 2.416102 1.394974 2.415880 2.789687 0.000000 3.653042 4.905249 2.731287 5.056161 3.573517 2.789980 2.416160 1.394834 2.416056 1.394853 0.000000 2.843669 1.367359 5.990918 1.236998 5.231628 1.456405 2.480414 3.741577 2.458585 3.755923 4.246272 0.000000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13224 0.85940 0.94444 0.88224 1.13776 1.03441 1.29209 0.30212 0.15815 0.45366 1.13229 0.85938 0.94603 0.87169 1.18390 1.03444 1.24024 0.36947 0.17964 0.43673 1.13229 0.85938 0.94600 0.87203 1.00468 1.22097 1.23237 0.15207 0.41004 0.42609 1.13251 0.85916 0.97592 0.85466 1.09575 1.26043 1.02948 0.23743 0.41889 0.35189 1.13249 0.85919 0.97286 0.85621 1.29470 1.05083 1.04516 0.43463 0.24868 0.34654 1.17418 0.81382 0.75196 0.40724 0.92587 0.91087 0.83988 -0.10534 -0.12916 0.23582 1.17438 0.81377 0.77885 0.28758 0.81893 0.94523 0.80403 0.05266 -0.07714 0.17719 1.17422 0.81388 0.75452 0.39683 0.91134 0.93022 0.82521 -0.09980 -0.24870 0.22804 1.17436 0.81383 0.75398 0.59551 0.91818 0.97632 0.72867 0.09906 0.20835 0.19819 1.17425 0.81405 0.74743 0.50954 0.91901 0.94671 0.80390 -0.00337 0.15933 0.28855 1.17438 0.81390 0.75480 0.57205 0.95370 0.93624 0.72876 0.15037 0.08542 0.21087 1.17449 0.81380 0.80080 0.22475 0.90816 0.82207 0.76746 0.09337 0.09624 0.15055 1.17451 0.81379 0.80242 0.22542 0.89294 0.83295 0.76805 0.08224 0.13029 0.14220 1.17427 0.81429 0.74914 0.68146 0.99269 0.70511 0.97330 0.24589 0.05326 0.17617 1.17428 0.81435 0.75129 0.65400 0.82700 0.85270 0.98647 0.11098 0.14208 0.20045 1.17428 0.81435 0.75134 0.65401 0.72181 0.95777 0.98671 0.07145 0.18209 0.20028 0.51011 0.18941 0.51855 0.22394 0.51625 0.21888 0.51587 0.25700 0.51633 0.25974 0.51522 0.22477 0.51418 0.24516 0.51415 0.24577 0.51604 0.24832 0.51624 0.24937 0.51428 0.24544 0.51409 0.24475 -1.3603 2.8524 -1.9489 3.7127 -86.0217 -73.3416 -95.1361 -5.6672 -0.7917 3.3523 -1.1885 11.4915 -10.3030 -5.6672 -0.7917 3.3523 -111.6236 23.3395 4.0761 67.0652 2.8142 -34.0247 3.8225 -1.6470 -8.7885 -7.4030 -3338.4241 -1468.0786 -180.7597 -41.5081 8.7041 -29.7784 15.1489 -1.0460 -3.4675 -792.6501 -659.5017 -319.5129 48.9046 1.6704 -5.6183 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 0 0 0 212.1146999999999 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225039 0.000000 6.412260 6.288205 0.000000 2.751939 2.326557 7.305190 0.000000 6.491166 4.842481 2.331782 6.454138 0.000000 2.410465 2.384200 4.864511 2.470219 4.314077 0.000000 1.384810 3.727567 5.050412 3.045045 5.142413 1.436885 0.000000 4.227051 4.113648 2.394036 4.917869 2.442481 2.470516 2.843211 0.000000 3.695186 2.705637 3.697707 3.688341 2.900786 1.413464 2.448674 1.413965 0.000000 2.466501 4.844973 4.175010 4.454440 4.887990 2.473115 1.422767 2.447422 2.815229 0.000000 3.737633 4.997807 2.771317 5.216521 3.713837 2.849673 2.454949 1.417867 2.441877 1.403703 0.000000 2.863378 1.409879 6.193341 1.252142 5.230968 1.494419 2.562556 3.827539 2.514525 3.855660 4.343490 0.000000 5.711468 4.952901 1.403464 6.172115 1.256232 3.808344 4.328388 1.485858 2.491248 3.824429 2.545231 5.001649 0.000000 1.469492 5.691755 7.039814 4.108094 7.525260 3.761007 2.455756 5.126989 4.904198 2.865074 4.268663 4.332068 6.589913 0.000000 5.194448 1.478705 7.715339 2.708479 6.104420 3.746763 4.979967 5.582651 4.173477 6.208936 6.457710 2.437028 6.353594 6.637442 0.000000 7.872743 7.341334 1.480109 8.594003 2.721084 6.196777 6.501702 3.752619 4.921941 5.654896 4.251236 7.435026 2.435035 8.519711 8.700626 0.000000 4.572852 2.315972 4.051484 3.940235 2.574369 2.166519 3.439759 2.167224 1.092752 3.907948 3.429151 2.706683 2.675854 5.875275 3.681244 5.038975 0.000000 2.733671 5.836681 4.803897 5.159801 5.840704 3.466386 2.186941 3.432563 3.908235 1.093058 2.159626 4.744825 4.702057 2.527276 7.148791 6.256626 5.000923 0.000000 4.633728 6.054855 2.408285 6.296190 4.020511 3.943026 3.448000 2.172750 3.430063 2.172785 1.093410 5.436663 2.765423 4.918147 7.522769 3.807199 4.327565 2.491532 0.000000 2.135171 6.209918 6.919525 4.669363 7.594087 4.131142 2.785615 5.184796 5.136855 2.861170 4.199493 4.844106 6.595392 1.106336 7.209525 8.383526 6.145358 2.333797 4.717213 0.000000 2.136565 6.129503 6.897933 4.805626 7.575346 4.132212 2.789866 5.169951 5.126268 2.857621 4.187729 4.864854 6.576466 1.106633 7.156644 8.359800 6.133000 2.333089 4.703959 1.813062 0.000000 2.042439 6.079152 8.099872 4.192450 8.454473 4.452190 3.315502 6.102098 5.720400 3.932447 5.332257 4.703489 7.580810 1.098874 6.821300 9.579666 6.615217 3.621787 6.013179 1.804689 1.805815 0.000000 5.360758 2.131717 8.151580 2.702622 6.575913 4.092240 5.248456 6.001467 4.604612 6.509262 6.823174 2.731425 6.804155 6.770003 1.103443 9.150716 4.163589 7.413350 7.890838 7.232927 7.433862 6.886570 0.000000 5.143975 2.130500 8.353773 2.677878 6.880910 4.108439 5.162107 6.146451 4.756169 6.466737 6.879400 2.724901 7.032729 6.515845 1.103226 9.404406 4.417884 7.323445 7.956574 7.218650 6.987004 6.564181 1.795828 0.000000 6.138013 2.054542 7.848549 3.776592 6.000337 4.437789 5.770934 5.914537 4.558581 6.892612 6.953103 3.320067 6.454505 7.594936 1.099122 8.681847 3.838520 7.888160 7.974409 8.159714 8.048003 7.839780 1.816838 1.816839 0.000000 8.367945 8.267483 2.057226 9.360441 3.788855 6.921094 7.033926 4.450898 5.738286 6.015810 4.643006 8.243551 3.317483 8.850466 9.662199 1.099133 5.985140 6.449549 3.959574 8.639688 8.616423 9.936402 10.101844 10.330513 9.697548 0.000000 8.248351 7.413620 2.131346 8.738288 2.697911 6.443680 6.873134 4.099154 5.125963 6.133408 4.753898 7.586367 2.724306 8.974755 8.703736 1.103102 5.103905 6.796065 4.420195 8.778638 8.938082 10.013714 9.057551 9.505249 8.636345 1.816742 0.000000 8.241998 7.353063 2.131120 8.807620 2.707516 6.447911 6.873499 4.101630 5.129150 6.132918 4.755019 7.600514 2.729096 8.964863 8.664271 1.103134 5.107773 6.793298 4.421274 8.952570 8.744266 10.001688 9.219768 9.332829 8.539565 1.816542 1.795948 0.000000 0.7221349 0.3165373 0.2216571 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6445 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.181026771043 -801.051849215039 0.129177556005 -801.355700468710 -0.303851253671 -801.399517066463 -0.043816597754 -801.475209314517 -0.075692248053 -801.479879706802 -0.004670392285 -801.480411456752 -0.000531749951 -801.480524720674 -0.000113263922 -801.480544511463 -0.000019790790 -801.480547634689 -0.000003123226 -801.480575143155 -0.000027508466 -801.480575236378 -0.000000093223 -801.480575322264 -0.000000085887 -801.480575377093 -0.000000054829 -801.480575390276 -0.000000013182 -801.480575390824 -0.000000000548 -801.480575390819 0.000000000005 -801.480575390843 -0.000000000024 -801.480575391 18 7.989684400553e+02 -4.046185368056e+03 1.360961969867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35185134e-01 1.12220182e+00 -7.66750115e-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 26 27 28 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021971312 -0.016838693 -0.001053158 -0.022313174 -0.009533789 -0.010783799 0.003133398 0.022110207 -0.011620612 0.027374283 -0.000883883 0.008341296 -0.010444971 -0.026362164 0.009581937 -0.002490891 -0.016965724 -0.002260820 -0.001340314 0.023719941 0.001684020 -0.003936814 0.003073515 -0.002101632 -0.005015975 -0.004061048 0.002195323 -0.025267328 0.007023678 0.001114758 0.003788028 0.013277088 -0.002314742 0.000842596 0.009912948 0.003552967 0.007471750 -0.000301414 0.003010559 0.015491092 0.017388508 -0.001975046 0.013443470 -0.014815357 -0.000493354 -0.019505055 -0.004850015 -0.000363816 0.001668123 -0.003358652 -0.000545309 0.005656064 0.003765096 -0.000066550 -0.005856290 -0.000914208 -0.001054816 -0.006775102 0.004207739 0.003548373 -0.007151310 0.004237528 -0.003803034 0.005694808 -0.003507013 0.000179135 0.006138913 -0.000277769 0.005287545 0.007502594 0.002259297 -0.000330791 -0.006036975 -0.001928640 -0.002630760 0.001114796 0.005832572 -0.003386639 -0.003368188 -0.004685757 0.005795078 -0.001788841 -0.007523991 0.000493888 0.027374283 0.009652083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.500462583310 -801.500510158145 -0.000047574835 -801.500509541053 0.000000617092 -801.500510490280 -0.000000949227 -801.500510592195 -0.000000101915 -801.500510630080 -0.000000037885 -801.500510630207 -0.000000000127 -801.500510630318 -0.000000000111 -801.500510630332 -0.000000000015 -801.500510630 9 7.978336743104e+02 -4.004295447590e+03 1.340867255652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85930 0.95017 0.89866 1.10937 1.03148 1.28573 0.29632 0.18964 0.46146 1.13241 0.85929 0.95052 0.89651 1.16176 0.99586 1.25514 0.38124 0.18851 0.47164 1.13240 0.85930 0.94972 0.89610 0.96843 1.18291 1.26410 0.16412 0.39713 0.48031 1.13255 0.85912 0.97835 0.85745 1.06927 1.28731 1.01453 0.22527 0.42722 0.36882 1.13253 0.85916 0.97522 0.85903 1.30320 1.04979 1.02227 0.44678 0.21865 0.38492 1.17428 0.81388 0.74619 0.47991 0.90746 0.88943 0.83002 -0.10810 -0.12899 0.24837 1.17449 0.81382 0.77763 0.35116 0.80905 0.92509 0.78387 0.04083 -0.07647 0.18741 1.17429 0.81392 0.74960 0.45132 0.89455 0.91669 0.81991 -0.08855 -0.23876 0.24333 1.17440 0.81383 0.75410 0.61801 0.90992 0.98221 0.70830 0.07510 0.20130 0.19791 1.17430 0.81410 0.74614 0.52376 0.90345 0.93782 0.80397 -0.00914 0.15656 0.28803 1.17442 0.81394 0.75516 0.58450 0.95096 0.92817 0.71936 0.12290 0.07728 0.21199 1.17460 0.81383 0.79927 0.26534 0.89376 0.80968 0.74527 0.08260 0.08306 0.16764 1.17461 0.81382 0.80168 0.25459 0.86850 0.84659 0.73492 0.06909 0.09528 0.17917 1.17435 0.81430 0.74963 0.69165 0.98276 0.68553 0.96716 0.23639 0.05671 0.18014 1.17437 0.81433 0.75167 0.66749 0.82101 0.83061 0.97712 0.11447 0.14421 0.20370 1.17437 0.81432 0.75159 0.66958 0.70902 0.94008 0.97912 0.08399 0.17207 0.20590 0.50530 0.18105 0.51502 0.23805 0.51126 0.21494 0.51116 0.26262 0.51118 0.26424 0.51174 0.22957 0.50997 0.25033 0.50983 0.24956 0.51309 0.25405 0.51333 0.25641 0.50973 0.24754 0.50978 0.24766 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 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.214495 -0.292864 -0.294499 -0.219889 -0.251550 0.147545 0.213122 0.263704 -0.435068 -0.338996 -0.338670 0.164936 0.161759 -0.538609 -0.498978 -0.500038 0.313653 0.246928 0.273803 0.226216 0.224578 0.258697 0.239705 0.240609 0.232857 0.230263 0.242726 0.242556 0.00000 -4.86672316e-01 1.32078991e+00 -1.58821418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2370 3.3571 -0.4037 3.6005 -84.9631 -74.3518 -93.6555 -4.2817 -2.0242 -0.4644 -0.6396 9.9716 -9.3320 -4.2817 -2.0242 -0.4644 -119.7211 32.9208 27.3141 76.6645 0.6269 -4.2791 0.9267 -5.2216 7.3158 1.6331 -3454.4888 -1576.1321 -124.3905 -26.9446 -50.9924 -55.3330 -11.8424 -27.6362 -15.7852 -832.8468 -670.8986 -333.0094 2.5388 -18.7470 0.4401 0 -801.5005106 8.724E-9 7.557E-6 -0.4755364,7.4136701,-6.9381337,-3.1833296,-1.5049772,-0.345251 C01 [X(C11H12O5)] -0.4866723 1.3207899 -0.1588214 @ 0.000005107 -0.000000374 0.000021029 0.000006553 -0.000007750 -0.000017588 0.000000726 -0.000005342 0.000010294 -0.000000384 -0.000011822 0.000001207 -0.000002643 0.000008223 0.000000673 -0.000018191 0.000005280 -0.000001167 -0.000002318 0.000011671 -0.000015607 0.000001009 0.000015927 -0.000000048 -0.000005142 -0.000005362 0.000003494 0.000025098 -0.000000166 0.000003553 -0.000011788 -0.000019214 0.000000339 0.000017429 0.000006044 0.000003240 -0.000005864 -0.000010021 -0.000003241 -0.000009318 -0.000002597 -0.000009113 0.000004641 0.000000254 0.000012164 0.000003933 -0.000004942 -0.000003437 0.000003530 0.000005300 0.000000719 -0.000006487 0.000004180 -0.000001582 0.000005215 0.000007596 0.000001774 0.000001912 -0.000001125 0.000000197 -0.000002653 0.000000435 -0.000000270 0.000003413 0.000002552 -0.000002934 0.000000397 0.000001366 -0.000003191 -0.000004810 -0.000001141 -0.000007790 -0.000001156 -0.000005972 -0.000000439 -0.000005945 0.000000792 0.000001313 -0.000000232 0.000004566 0.000004159 -0.000002034 0.000001642 0.000002250 212.1146999999999 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000089938 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17575.inp" -scrdir="/scratch/" chk=000089938-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 000089938 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000055 0.000013 0.020866 0.003974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.0940265381 184 432 184 59 59 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 28 28 28 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 0 0 0 212.1146999999999 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225040 0.000000 6.412260 6.288206 0.000000 2.751940 2.326556 7.305190 0.000000 6.491167 4.842481 2.331782 6.454138 0.000000 2.410465 2.384200 4.864512 2.470218 4.314077 0.000000 1.384810 3.727567 5.050412 3.045045 5.142414 1.436885 0.000000 4.227051 4.113647 2.394037 4.917869 2.442481 2.470516 2.843212 0.000000 3.695186 2.705637 3.697707 3.688341 2.900787 1.413464 2.448675 1.413965 0.000000 2.466501 4.844973 4.175010 4.454440 4.887990 2.473115 1.422767 2.447421 2.815228 0.000000 3.737633 4.997807 2.771318 5.216521 3.713838 2.849673 2.454949 1.417867 2.441877 1.403702 0.000000 2.863379 1.409879 6.193341 1.252142 5.230968 1.494418 2.562555 3.827538 2.514525 3.855660 4.343490 0.000000 5.711468 4.952901 1.403464 6.172115 1.256233 3.808344 4.328388 1.485859 2.491248 3.824428 2.545231 5.001648 0.000000 1.469492 5.691755 7.039814 4.108095 7.525260 3.761007 2.455755 5.126989 4.904197 2.865074 4.268663 4.332068 6.589913 0.000000 5.194448 1.478705 7.715339 2.708478 6.104419 3.746762 4.979967 5.582650 4.173476 6.208936 6.457709 2.437028 6.353594 6.637442 0.000000 7.872742 7.341334 1.480109 8.594003 2.721084 6.196777 6.501702 3.752619 4.921940 5.654895 4.251235 7.435026 2.435035 8.519711 8.700626 0.000000 4.572852 2.315973 4.051484 3.940235 2.574369 2.166519 3.439759 2.167224 1.092752 3.907947 3.429151 2.706683 2.675853 5.875274 3.681244 5.038974 0.000000 2.733670 5.836681 4.803897 5.159801 5.840704 3.466386 2.186941 3.432563 3.908235 1.093058 2.159626 4.744824 4.702056 2.527275 7.148790 6.256625 5.000922 0.000000 4.633728 6.054855 2.408285 6.296190 4.020511 3.943027 3.448001 2.172750 3.430063 2.172785 1.093410 5.436663 2.765423 4.918147 7.522769 3.807198 4.327565 2.491532 0.000000 2.135171 6.209918 6.919525 4.669364 7.594087 4.131142 2.785615 5.184795 5.136855 2.861170 4.199493 4.844105 6.595391 1.106336 7.209525 8.383525 6.145358 2.333797 4.717213 0.000000 2.136565 6.129503 6.897934 4.805626 7.575347 4.132212 2.789865 5.169951 5.126268 2.857622 4.187729 4.864854 6.576466 1.106633 7.156643 8.359800 6.133000 2.333090 4.703960 1.813062 0.000000 2.042439 6.079152 8.099873 4.192450 8.454473 4.452190 3.315502 6.102098 5.720400 3.932447 5.332257 4.703489 7.580810 1.098875 6.821300 9.579665 6.615217 3.621788 6.013179 1.804690 1.805814 0.000000 5.360759 2.131717 8.151580 2.702622 6.575913 4.092240 5.248456 6.001466 4.604612 6.509262 6.823174 2.731425 6.804155 6.770003 1.103442 9.150715 4.163589 7.413349 7.890838 7.232927 7.433862 6.886570 0.000000 5.143976 2.130500 8.353773 2.677878 6.880910 4.108439 5.162108 6.146451 4.756170 6.466738 6.879400 2.724901 7.032729 6.515846 1.103227 9.404406 4.417885 7.323445 7.956575 7.218650 6.987004 6.564182 1.795827 0.000000 6.138014 2.054542 7.848549 3.776592 6.000337 4.437789 5.770935 5.914537 4.558582 6.892612 6.953103 3.320067 6.454505 7.594936 1.099122 8.681847 3.838521 7.888160 7.974409 8.159714 8.048003 7.839780 1.816837 1.816839 0.000000 8.367945 8.267484 2.057226 9.360441 3.788855 6.921095 7.033926 4.450898 5.738286 6.015810 4.643006 8.243551 3.317484 8.850466 9.662198 1.099133 5.985140 6.449549 3.959574 8.639688 8.616424 9.936402 10.101844 10.330514 9.697549 0.000000 8.248351 7.413620 2.131346 8.738287 2.697911 6.443680 6.873134 4.099154 5.125963 6.133408 4.753898 7.586366 2.724306 8.974755 8.703735 1.103103 5.103904 6.796064 4.420194 8.778637 8.938082 10.013714 9.057551 9.505249 8.636345 1.816743 0.000000 8.241998 7.353063 2.131119 8.807620 2.707516 6.447911 6.873500 4.101630 5.129150 6.132918 4.755019 7.600514 2.729097 8.964862 8.664271 1.103134 5.107773 6.793298 4.421273 8.952570 8.744266 10.001688 9.219768 9.332829 8.539565 1.816542 1.795948 0.000000 C11H12O5 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 0 0 0 212.1146999999999 AuxInfo=1/0/N:14,16,15,11,10,9,8,6,7,13,12,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s7;s8s10;s2s4s6;s3s5s8;s1;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7221349 0.3165373 0.2216571 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= 7260 NPrTT= 37500 LenC2= 6445 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.205444785028 -801.032960623292 0.172484161736 -801.370912730484 -0.337952107191 -801.424366230052 -0.053453499569 -801.494405694584 -0.070039464532 -801.499480691196 -0.005074996612 -801.500199775262 -0.000719084066 -801.500326175553 -0.000126400291 -801.500351165016 -0.000024989463 -801.500356577789 -0.000005412773 -801.500509467510 -0.000152889721 -801.500509518088 -0.000000050579 -801.500509668786 -0.000000150698 -801.500509727827 -0.000000059041 -801.500509735485 -0.000000007657 -801.500509737354 -0.000000001870 -801.500509737386 -0.000000000032 -801.500509737385 0.000000000002 -801.500509737389 -0.000000000004 -801.500509737 19 7.978336840358e+02 -4.004295485497e+03 1.340867265186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 4.60D+02 1.34D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.49D+02 3.46D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.03D+00 1.05D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.43D-04 1.86D-03. 64 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 4.07D-08 2.91D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 4.96D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.19D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.798 -8.362 165.370 1.331 0.014 69.901 377.555 -33.090 323.762 8.866 -1.538 106.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.600S 2017-06-17T03:45:18.000+02:00 -18.81053 -18.80626 -18.79851 -18.75645 -18.75243 -10.02712 -10.02517 -9.99290 -9.96272 -9.95043 -9.94410 -9.93624 -9.92943 -9.92876 -9.92453 -9.92365 -1.00482 -1.00028 -0.99008 -0.92672 -0.92119 -0.79950 -0.72437 -0.70718 -0.67211 -0.65597 -0.63878 -0.58599 -0.56701 -0.53807 -0.50034 -0.48977 -0.47234 -0.44621 -0.44001 -0.42911 -0.42246 -0.41583 -0.41223 -0.40028 -0.39513 -0.38856 -0.38049 -0.37161 -0.37047 -0.35629 -0.35420 -0.33471 -0.33308 -0.30683 -0.29878 -0.29322 -0.29143 -0.25686 -0.24997 -0.24413 -0.22789 -0.21623 -0.21402 -0.08882 -0.07749 -0.01923 0.02439 0.02914 0.04286 0.04997 0.08091 0.09288 0.09869 0.10230 0.10942 0.13978 0.14510 0.15538 0.15897 0.16020 0.17027 0.17284 0.17836 0.18124 0.18722 0.19321 0.20062 0.21421 0.21883 0.22570 0.22984 0.23530 0.24784 0.26150 0.26481 0.26672 0.26907 0.27544 0.28464 0.29084 0.30005 0.30392 0.31309 0.31453 0.32374 0.33310 0.35736 0.37272 0.37615 0.37799 0.38346 0.39392 0.39794 0.40592 0.41996 0.43814 0.46450 0.47470 0.48885 0.49783 0.50055 0.51444 0.52252 0.54592 0.58194 0.61981 0.63055 0.65393 0.66340 0.69492 0.70893 0.71598 0.72808 0.73945 0.77081 0.78137 0.79220 0.81904 0.83019 0.83472 0.84040 0.84683 0.85093 0.86589 0.89833 0.93753 0.96272 0.97227 0.99699 1.02112 1.03688 1.03935 1.04364 1.04821 1.05852 1.08002 1.08437 1.11255 1.13381 1.15834 1.16982 1.20084 1.24169 1.25561 1.30807 1.35096 1.45780 1.66089 1.67648 1.73132 1.74658 1.78351 22.24656 22.47253 22.50049 22.50753 22.51100 22.52693 22.58721 22.61186 22.68466 22.71895 22.77753 41.50838 41.51230 41.54422 41.55686 41.56177 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 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.214502 -0.292858 -0.294499 -0.219891 -0.251547 0.147529 0.213172 0.263762 -0.435060 -0.339050 -0.338692 0.164947 0.161735 -0.538613 -0.498995 -0.500026 0.313650 0.246924 0.273807 0.226213 0.224577 0.258696 0.239711 0.240612 0.232861 0.230258 0.242723 0.242554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C C C C C C C -0.214502 -0.292858 -0.294499 -0.219891 -0.251547 0.147529 0.213172 0.263762 -0.121410 -0.092125 -0.064885 0.164947 0.161735 0.170873 0.214189 0.215509 0.00000 4.66114165e-01 1.32627053e+00 1.74205288e-01 2.06797897e+02 -8.36189366e+00 1.65370233e+02 1.33139855e+00 1.41275297e-02 6.99011672e+01 -0.0010 -0.0008 0.0002 3.9198 5.8844 7.8396 22.7314 49.1718 66.6601 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 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|A|A|A|A|A|A|A|A|A 22.6826 49.1459 66.6530 92.3913 96.6690 101.7797 113.7407 126.9768 144.2616 157.8091 197.7904 221.4509 232.6989 268.9183 294.9085 318.3443 324.3686 347.3859 370.5857 450.0402 472.2729 529.3482 569.5271 614.7792 659.8196 674.3944 734.8987 738.4772 749.5427 776.6051 823.6875 833.9626 913.3091 961.6620 975.3394 976.7952 985.7665 1040.5312 1085.7911 1108.7933 1113.7929 1114.9507 1141.1946 1144.8159 1149.1341 1161.9773 1198.1360 1240.2816 1250.9411 1290.2329 1386.6721 1407.0274 1422.6682 1426.2659 1436.7296 1451.4621 1452.0862 1464.7474 1464.9994 1465.7903 1472.3151 1489.9482 1570.7989 1607.4485 1627.3128 1638.7772 2969.1778 3000.6654 3002.9092 3062.9698 3100.3083 3103.6350 3137.6441 3145.4353 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