Gaussian 09 GINC-KIMIK2027 CBGUSER 000243232 EM64L-G09RevD.01 21-Jan-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 126.0917 0 1 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11401.inp" -scrdir="/scratch/" chk=000243232.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 3 4 10 4 5 11 6 12 7 8 13 7 9 14 15 16 9 10 17 18 19 1.4623 1.4635 1.1552 1.5258 1.5454 1.078 1.5459 1.0778 1.5581 1.572 1.0944 1.5598 1.5562 1.0944 1.096 1.1017 1.5672 1.4566 1.1176 1.1023 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 8 4 4 4 7 7 9 5 5 5 6 6 15 5 5 5 9 9 10 6 6 6 8 8 18 3 3 3 3 3 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 5 11 5 11 11 6 12 6 12 12 7 8 13 8 13 13 7 9 14 9 14 14 6 15 16 15 16 16 9 10 17 10 17 17 8 18 19 18 19 19 113.6568 115.3208 104.3811 127.8468 121.3543 113.7263 115.3831 104.4404 127.5195 121.4737 102.1537 104.3893 115.5344 101.1763 116.3582 115.2375 102.0501 105.3189 115.1791 101.1716 116.117 115.1418 94.8047 113.8872 112.9544 113.9665 113.0969 107.8844 103.3135 111.2642 110.8441 112.0081 110.5889 108.7696 103.5935 110.7971 112.5663 111.9386 111.4383 106.6237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 10 10 8 8 15 15 -1 -2 180.1568 estimate D2E/DX2|estimate D2E/DX2 179.9705 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 5 5 5 10 10 10 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 12 6 12 7 8 13 7 8 13 7 8 13 7 9 14 7 9 14 7 9 14 6 15 16 6 15 16 6 15 16 9 10 17 9 10 17 9 10 17 5 15 16 5 15 16 5 15 16 8 18 19 8 18 19 8 18 19 6 18 19 6 18 19 6 18 19 0.0441 151.384 -151.5346 -0.1946 -28.0089 -133.0758 99.3067 33.6438 -71.4232 160.9593 -172.467 82.4661 -45.1515 27.9337 133.2344 -98.7745 -33.6623 71.6385 -160.3705 172.8264 -81.8729 46.1182 -52.476 -171.3607 65.1129 55.0819 -63.8028 172.6708 -179.2606 61.8547 -61.6717 71.7246 -167.9235 -46.7506 -34.0733 86.2787 -152.5485 -160.4756 -40.1236 81.0492 52.4541 171.2749 -65.0186 -56.0589 62.7619 -173.5316 178.5515 -62.6277 61.0788 -69.9492 169.8515 50.5613 35.9971 -84.2023 156.5076 162.0374 41.838 -77.4521 -1.1695 118.2503 -122.4419 -121.0124 -1.5926 117.7152 117.483 -123.0973 -3.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 3011 LenP2D= 11347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01188 0.01632 0.01757 0.01898 0.02437 0.03262 0.03716 0.03872 0.04313 0.04695 0.05062 0.05368 0.05538 0.05767 0.06190 0.06557 0.06786 0.07122 0.07296 0.08080 0.08588 0.09045 0.09401 0.10521 0.11729 0.12032 0.13361 0.15503 0.17827 0.20625 0.22607 0.23343 0.23720 0.25005 0.26294 0.26733 0.27536 0.28425 0.31414 0.31818 0.33431 0.33649 0.33737 0.34132 0.34310 0.34569 0.35997 0.36250 0.37379 1.18901 RFO step: Lambda=-3.96765393D-08. 1 2 0.00011344 0.00000001 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.86006 2.86742 2.25643 2.83979 2.91227 2.06843 2.91129 2.06797 2.93776 2.99531 2.07680 2.94260 2.95830 2.07834 2.08404 2.07694 3.00988 2.77838 2.09177 2.08354 2.08628 2.01157 2.01006 1.83154 2.17167 2.12409 2.01592 2.00625 1.83279 2.16650 2.12768 1.78528 1.79871 2.03209 1.76864 2.04565 1.99555 1.78262 1.82332 2.02417 1.76899 2.03322 1.99760 1.66269 1.96490 1.96509 1.96713 1.97360 1.91977 1.79519 1.96315 1.92956 1.96332 1.93311 1.87983 1.79834 1.93368 1.97168 1.93622 1.93986 1.88426 3.13531 3.13828 0.00408 2.57746 -2.56816 0.00522 -0.54595 -2.37669 1.70747 0.57004 -1.26070 2.82346 -3.12149 1.33095 -0.86807 0.53634 2.37377 -1.69351 -0.57544 1.26199 -2.80529 3.11854 -1.32721 0.88869 -0.88883 -2.93557 1.16529 0.96526 -1.08148 3.01937 -3.13374 1.10270 -1.07963 1.25576 -2.91087 -0.80871 -0.58775 1.52882 -2.65221 -2.80511 -0.68855 1.41361 0.89058 2.93552 -1.15664 -0.98894 1.05599 -3.03617 3.11464 -1.12361 1.06742 -1.21450 2.99692 0.88025 0.63310 -1.43866 2.72785 2.83644 0.76467 -1.35199 -0.02747 2.04251 -2.14399 -2.14392 -0.07393 2.02275 2.03450 -2.17869 -0.08202 -0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00010 0.00006 -0.00009 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00003 0.00005 0.00000 0.00000 0.00001 0.00003 0.00016 0.00003 0.00005 -0.00016 0.00003 0.00020 0.00003 0.00006 -0.00021 -0.00007 -0.00011 0.00000 0.00005 0.00007 0.00004 -0.00008 -0.00011 0.00001 0.00007 0.00006 0.00004 0.00007 -0.00007 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00006 0.00000 0.00003 -0.00007 0.00000 0.00004 0.00001 -0.00003 -0.00004 0.00003 -0.00007 -0.00019 0.00000 -0.00026 0.00019 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00011 -0.00012 -0.00008 0.00005 0.00007 0.00003 0.00000 0.00002 -0.00001 0.00015 0.00017 0.00013 -0.00003 0.00001 0.00001 -0.00014 -0.00011 -0.00011 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00007 0.00009 0.00009 0.00002 -0.00006 -0.00006 -0.00013 0.00002 -0.00003 -0.00001 0.00014 0.00008 0.00011 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00005 -0.00009 -0.00007 -0.00014 0.00005 0.00007 0.00000 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 0.00009 0.00013 0.00011 -0.00023 -0.00008 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00008 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00022 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00013 -0.00004 -0.00011 -0.00001 0.00000 -0.00003 -0.00005 -0.00015 0.00016 -0.00002 0.00010 -0.00013 0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00009 0.00009 0.00003 -0.00003 -0.00008 -0.00006 0.00007 -0.00004 0.00013 -0.00002 0.00000 -0.00006 0.00011 0.00007 -0.00008 -0.00005 -0.00001 0.00001 0.00010 0.00002 0.00000 -0.00011 0.00014 -0.00001 -0.00003 -0.00002 0.00024 0.00025 0.00013 0.00003 0.00000 0.00013 0.00003 0.00001 -0.00017 -0.00027 -0.00030 -0.00018 -0.00008 -0.00015 -0.00008 0.00003 -0.00005 0.00004 0.00014 0.00007 -0.00016 -0.00005 -0.00003 -0.00004 0.00007 0.00009 0.00004 0.00015 0.00017 -0.00006 0.00000 -0.00002 -0.00008 -0.00002 -0.00004 -0.00013 -0.00007 -0.00009 0.00015 0.00003 0.00007 0.00010 -0.00002 0.00001 0.00005 -0.00007 -0.00003 -0.00011 -0.00013 -0.00006 -0.00008 -0.00010 -0.00003 0.00000 -0.00002 0.00005 0.00009 0.00010 -0.00002 0.00012 0.00013 0.00001 0.00019 0.00020 0.00008 -0.00026 -0.00017 0.00003 -0.00009 0.00002 0.00001 0.00000 0.00001 -0.00010 0.00004 0.00001 -0.00005 0.00006 0.00000 0.00000 0.00001 -0.00019 0.00002 0.00001 0.00000 0.00006 0.00004 0.00029 -0.00001 -0.00007 -0.00017 0.00002 0.00017 -0.00001 -0.00008 -0.00005 -0.00010 0.00000 -0.00013 0.00012 0.00006 0.00006 -0.00009 -0.00007 -0.00008 0.00016 0.00008 0.00000 -0.00001 -0.00013 0.00007 -0.00009 0.00013 0.00002 0.00002 -0.00008 0.00017 0.00007 -0.00005 -0.00012 -0.00001 0.00005 0.00011 -0.00002 -0.00004 -0.00009 0.00007 -0.00020 -0.00002 -0.00028 0.00044 0.00018 0.00012 0.00002 0.00003 0.00012 0.00002 0.00003 -0.00028 -0.00038 -0.00038 -0.00013 -0.00001 -0.00012 -0.00007 0.00005 -0.00006 0.00019 0.00031 0.00020 -0.00019 -0.00004 -0.00002 -0.00018 -0.00004 -0.00002 0.00003 0.00017 0.00019 -0.00006 0.00000 -0.00009 0.00001 0.00007 -0.00002 -0.00019 -0.00013 -0.00022 0.00018 0.00000 0.00006 0.00023 0.00006 0.00012 0.00006 -0.00012 -0.00006 -0.00011 -0.00011 -0.00011 -0.00018 -0.00017 -0.00017 0.00005 0.00005 0.00005 0.00010 0.00014 0.00000 0.00014 0.00019 0.00004 0.00028 0.00033 0.00018 2.85981 2.86725 2.25647 2.83970 2.91229 2.06844 2.91130 2.06798 2.93766 2.99535 2.07681 2.94255 2.95836 2.07834 2.08403 2.07695 3.00969 2.77841 2.09178 2.08355 2.08634 2.01161 2.01035 1.83154 2.17160 2.12392 2.01594 2.00642 1.83277 2.16642 2.12763 1.78518 1.79871 2.03196 1.76876 2.04571 1.99561 1.78253 1.82324 2.02409 1.76915 2.03330 1.99761 1.66267 1.96478 1.96516 1.96704 1.97373 1.91978 1.79521 1.96307 1.92973 1.96339 1.93306 1.87971 1.79833 1.93373 1.97179 1.93621 1.93982 1.88417 3.13538 3.13807 0.00406 2.57718 -2.56772 0.00540 -0.54582 -2.37667 1.70750 0.57017 -1.26068 2.82349 -3.12178 1.33056 -0.86845 0.53621 2.37376 -1.69363 -0.57551 1.26204 -2.80535 3.11873 -1.32690 0.88889 -0.88901 -2.93561 1.16527 0.96508 -1.08152 3.01936 -3.13371 1.10288 -1.07943 1.25570 -2.91087 -0.80880 -0.58774 1.52888 -2.65223 -2.80530 -0.68868 1.41339 0.89076 2.93552 -1.15658 -0.98871 1.05605 -3.03605 3.11470 -1.12373 1.06736 -1.21461 2.99681 0.88015 0.63292 -1.43884 2.72768 2.83648 0.76472 -1.35195 -0.02737 2.04266 -2.14400 -2.14377 -0.07374 2.02279 2.03479 -2.17837 -0.08184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.000498 0.000113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.077365e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 3 4 10 4 5 11 6 12 7 8 13 7 9 14 15 16 9 10 17 18 19 1.5135 1.5174 1.1941 1.5028 1.5411 1.0946 1.5406 1.0943 1.5546 1.5851 1.099 1.5572 1.5655 1.0998 1.1028 1.0991 1.5928 1.4703 1.1069 1.1026 1.104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 5 1 1 3 3 6 3 3 3 7 7 8 4 4 4 7 7 9 5 5 5 6 6 15 5 5 5 9 9 10 6 6 6 8 8 18 3 3 3 3 3 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 5 11 5 11 11 6 12 6 12 12 7 8 13 8 13 13 7 9 14 9 14 14 6 15 16 15 16 16 9 10 17 10 17 17 8 18 19 18 19 19 115.2544 115.1678 104.9397 124.4274 121.7012 115.5037 114.9499 105.0109 124.1316 121.9073 102.2891 103.0586 116.4304 101.3356 117.2072 114.3367 102.1366 104.4684 115.9762 101.3556 116.4948 114.4542 95.2648 112.5806 112.5911 112.708 113.0791 109.9944 102.8571 112.4801 110.5558 112.4899 110.7588 107.7064 103.0371 110.7916 112.9691 110.9374 111.1458 107.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 2 10 8 15 -1 179.64 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 5 5 5 10 10 10 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 12 6 12 7 8 13 7 8 13 7 8 13 7 9 14 7 9 14 7 9 14 6 15 16 6 15 16 6 15 16 9 10 17 9 10 17 9 10 17 5 15 16 5 15 16 5 15 16 8 18 19 8 18 19 8 18 19 6 18 19 6 18 19 6 18 0.234 147.6776 -147.1446 0.299 -31.2805 -136.1745 97.8309 32.6611 -72.2329 161.7725 -178.8484 76.2577 -49.737 30.7299 136.0068 -97.0312 -32.9702 72.3068 -160.7313 178.6793 -76.0438 50.9182 -50.926 -168.1956 66.766 55.3053 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.958481 0.000000 1.462336 4.870829 0.000000 1.463504 5.397611 1.525839 0.000000 2.517992 3.504020 1.545399 2.426474 0.000000 2.520395 4.518143 2.427859 1.545918 2.295180 0.000000 2.562099 3.968914 2.414526 2.414459 1.558130 1.559790 0.000000 3.641877 2.611800 2.463105 2.903194 1.572002 2.454390 2.418364 0.000000 3.644757 3.513865 2.915979 2.466307 2.462071 1.556172 2.407319 1.567159 0.000000 4.896584 1.155244 3.772119 4.276572 2.500713 3.515746 3.111366 1.456558 2.507657 0.000000 2.156143 5.341263 1.078011 2.347067 2.298707 3.438846 3.445870 3.005554 3.685171 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2.313680 3.463091 3.606805 2.963467 5.044309 2.735601 0.000000 3.220276 3.549651 2.256221 3.411204 1.098996 3.351182 2.277463 2.270660 3.474588 2.740082 2.727551 4.400409 0.000000 3.216154 5.347487 3.407212 2.251052 3.348089 1.099809 2.272078 3.469599 2.255155 4.409852 4.398501 2.728757 4.354582 0.000000 3.738557 3.534006 3.409410 3.409461 2.224774 2.228635 1.102824 2.684563 2.665016 2.896268 4.405837 4.408337 2.692053 2.693720 0.000000 2.383049 5.015221 2.720984 2.722134 2.222036 2.230347 1.099067 3.436875 3.425954 4.176179 3.758884 3.760637 2.682579 2.678552 1.803624 0.000000 4.008156 3.183471 2.563336 3.170936 2.229290 3.205730 3.373640 1.106915 2.238729 2.092095 2.640837 3.651261 2.764121 4.216755 3.768022 4.289816 0.000000 4.644753 3.327287 3.922456 3.437242 3.219892 2.211719 2.846354 2.237769 1.102562 2.571748 4.687216 3.936954 4.084490 2.528596 2.664620 3.872731 3.001551 0.000000 4.094322 4.287688 3.267068 2.645173 3.266054 2.240179 3.392502 2.241516 1.104012 3.263019 3.762140 2.734376 4.267503 2.757527 3.756241 4.320204 2.384858 1.784702 0.000000 3.2930970 0.9994520 0.9368368 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 3008 LenP2D= 11312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.89D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.431295638027 -439.442990334763 -0.011694696735 -439.523612330410 -0.080621995647 -439.512276784962 0.011335545448 -439.557867644435 -0.045590859473 -439.559517190102 -0.001649545667 -439.559603962552 -0.000086772450 -439.559606965329 -0.000003002776 -439.559769119920 -0.000162154591 -439.559769317141 -0.000000197221 -439.559769324566 -0.000000007425 -439.559769381185 -0.000000056619 -439.559769393004 -0.000000011819 -439.559769393574 -0.000000000569 -439.559769393592 -0.000000000018 -439.559769393581 0.000000000011 -439.559769394 16 4.377667500864e+02 -2.061610902021e+03 6.652876900244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25699038. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78293808e-01 5.37852533e-01 7.79811189e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033006668 -0.014654303 -0.019955597 -0.081647431 -0.007884767 -0.030520277 -0.014492059 0.011241393 -0.002655243 -0.018583116 0.001228565 -0.002207072 0.004890855 0.001210759 -0.003577111 0.000059382 -0.004023340 -0.001563846 0.006168247 -0.001626685 0.000386108 0.001389947 -0.007093601 0.009362159 0.001867826 0.011565522 0.000218691 0.071466602 0.006179834 0.030215534 0.000684561 -0.003282528 0.011642221 0.003646735 0.003847901 0.010905792 -0.002329888 -0.002859397 0.000073907 0.000533346 0.003661340 -0.001218329 -0.005667360 0.002197234 0.000780703 -0.000037342 -0.000209326 0.002503955 -0.001186898 0.000883352 -0.006635171 -0.001013223 -0.001063416 -0.001068081 0.001243145 0.000681461 0.003311658 0.081647431 0.017229107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.567792696191 -439.567821510480 -0.000028814288 -439.567820988695 0.000000521785 -439.567822036106 -0.000001047411 -439.567822195071 -0.000000158966 -439.567822198405 -0.000000003334 -439.567822198912 -0.000000000507 -439.567822198996 -0.000000000084 -439.567822198999 -0.000000000003 -439.567822199 9 4.373721534298e+02 -2.051536946750e+03 6.604796479167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25698412. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.783053 -14.017960 -9.967484 -9.966019 -9.964334 -9.951950 -9.938130 -9.930675 -9.929243 -9.909459 -0.976400 -0.842825 -0.809925 -0.700045 -0.681627 -0.631344 -0.587426 -0.522765 -0.512694 -0.496665 -0.468506 -0.464004 -0.407981 -0.393850 -0.361861 -0.359148 -0.349701 -0.339598 -0.330612 -0.318718 -0.306905 -0.300308 -0.292227 -0.288153 -0.270686 -0.224048 -0.023513 -0.017160 0.023671 0.026840 0.075039 0.076659 0.089373 0.097191 0.103680 0.110011 0.114998 0.123322 0.139166 0.150020 0.161969 0.171168 0.181531 0.200791 0.208890 0.223530 0.240184 0.254865 0.259904 0.267250 0.291468 0.295005 0.313050 0.326306 0.331659 0.345829 0.369165 0.378212 0.385662 0.392014 0.400457 0.416764 0.436429 0.438955 0.452994 0.475244 0.481612 0.502672 0.511410 0.533802 0.590595 0.597423 0.605673 0.637007 0.665154 0.688097 0.761363 0.812829 0.843273 0.860270 0.925271 0.951585 0.960250 0.972886 1.000882 1.022619 1.046506 1.119862 1.144597 1.180047 1.193623 1.218027 1.247492 1.322698 1.326239 1.338267 1.432857 1.668696 22.378471 22.501164 22.547684 22.572587 22.612802 22.629956 22.643376 22.648318 31.482887 41.492761 29.118122 22.047918 15.956722 15.956886 15.958385 15.948609 15.957891 15.958217 15.957899 15.956571 2.223033 2.122299 1.547782 1.561165 1.507003 1.701082 1.548992 1.557310 1.416891 1.006186 1.142562 1.195634 1.476216 1.243323 1.392879 1.360361 1.313847 1.299998 1.344961 1.583756 1.426821 1.794675 1.549190 1.531619 1.749333 2.271940 1.862693 1.740013 2.202245 2.077417 1.390587 1.223902 1.287411 1.299820 1.172973 1.210508 1.292605 1.367247 1.296417 1.543907 1.404377 1.452607 1.438450 1.396801 1.777665 1.394995 1.480313 1.402333 1.623655 1.428223 1.345398 1.425576 1.480828 1.446499 1.461279 1.982047 1.867986 2.140223 1.625116 2.139411 2.383233 2.042413 2.809410 1.936104 1.714964 1.836326 2.111884 1.751541 1.655996 1.961972 1.511356 1.431730 1.660483 1.988850 1.921372 2.248543 2.688201 3.403177 2.706736 3.250845 3.172736 2.883380 3.102782 3.191928 3.165144 3.101289 3.090267 2.942371 2.887894 2.826331 2.779335 2.664287 2.676952 2.837940 3.356333 3.457290 2.952592 5.101791 57.418397 57.418133 57.414294 57.412743 57.397137 57.375301 57.368019 57.393320 80.060658 105.845923 4.373721534298D+02 PT692.600S 2018-01-21T05:41:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.276019 0.015338 -0.140629 -0.137128 -0.248172 -0.184885 -0.538793 -0.119856 -0.494523 -0.217073 0.263806 0.259764 0.278380 0.259058 0.249072 0.278005 0.265178 0.261916 0.226561 0.00000 -9.95195 -9.93813 -9.93068 -9.92924 -9.90946 -0.97640 -0.84283 -0.80992 -0.70005 -0.68163 -0.63134 -0.58743 -0.52277 -0.51269 -0.49666 -0.46851 -0.46400 -0.40798 -0.39385 -0.36186 -0.35915 -0.34970 -0.33960 -0.33061 -0.31872 -0.30691 -0.30031 -0.29223 -0.28815 -0.27069 -0.22405 -0.02351 -0.01716 0.02367 0.02684 0.07504 0.07666 0.08937 0.09719 0.10368 0.11001 0.11500 0.12332 0.13917 0.15002 0.16197 0.17117 0.18153 0.20079 0.20889 0.22353 0.24018 0.25487 0.25990 0.26725 0.29147 0.29501 0.31305 0.32631 0.33166 0.34583 0.36917 0.37821 0.38566 0.39201 0.40046 0.41676 0.43643 0.43896 0.45299 0.47524 0.48161 0.50267 0.51141 0.53380 0.59060 0.59742 0.60567 0.63701 0.66515 0.68810 0.76136 0.81283 0.84327 0.86027 0.92527 0.95159 0.96025 0.97289 1.00088 1.02262 1.04651 1.11986 1.14460 1.18005 1.19362 1.21803 1.24749 1.32270 1.32624 1.33827 1.43286 1.66870 22.37847 22.50116 22.54768 22.57259 22.61280 22.62996 22.64338 22.64832 31.48289 41.49276 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 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 -18.78305 -14.01796 -9.96748 -9.96602 -9.96433 -9.95195 -9.93813 -9.93068 -9.92924 -9.90946 -0.97640 -0.84283 -0.80992 -0.70005 -0.68163 -0.63134 -0.58743 -0.52277 -0.51269 -0.49666 -0.46851 -0.46400 -0.40798 -0.39385 -0.36186 -0.35915 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13275 0.85891 0.97919 0.96743 1.05522 1.00215 1.24367 0.33412 0.28436 0.43976 1.16044 0.82963 0.95274 0.75431 1.03778 0.82463 0.84684 0.16547 0.22554 0.21601 1.17443 0.81401 0.75648 0.55668 0.77030 0.90782 0.87895 0.04887 0.07045 0.15247 1.17445 0.81402 0.75870 0.55476 0.84242 0.82931 0.87981 0.10552 0.02721 0.13827 1.17438 0.81407 0.72963 0.60698 0.84099 0.91189 0.84783 0.06697 0.21874 0.02603 1.17436 0.81413 0.72801 0.58010 0.84729 0.90729 0.85596 0.04443 0.16846 0.05798 1.17429 0.81420 0.72260 0.66095 0.93361 0.84072 0.88705 0.28693 0.09601 0.11264 1.17433 0.81409 0.72581 0.59901 0.82575 0.87460 0.92537 0.01423 0.04859 0.11549 1.17435 0.81420 0.72503 0.65891 0.87511 0.84572 0.91682 0.15443 0.11979 0.20740 1.17467 0.81370 0.78900 0.32973 0.93335 0.77806 0.79181 0.13326 0.23311 0.22456 0.51391 0.22950 0.51413 0.23379 0.51517 0.20837 0.51594 0.22548 0.51275 0.24430 0.50951 0.21012 0.51016 0.22381 0.51306 0.22431 0.51449 0.26050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.297572 -0.013385 -0.130461 -0.124478 -0.237520 -0.178017 -0.529007 -0.117270 -0.491743 -0.201245 0.256591 0.252082 0.276456 0.258578 0.242946 0.280363 0.266030 0.262638 0.225015 0.00000 7.76867039e-01 5.99145900e-01 7.74790899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9746 1.5229 1.9693 3.1775 -83.7914 -54.9834 -54.6600 1.7817 0.5975 -1.1153 -19.3131 9.4948 9.8183 1.7817 0.5975 -1.1153 48.4631 -5.2621 2.1965 1.1558 16.9463 12.6882 3.4304 -2.4962 0.8916 0.0930 -1533.2032 -307.7833 -226.5914 4.4178 -11.6796 -1.0640 -4.1151 -0.8811 -2.1760 -248.3761 -226.1519 -86.7757 -3.8333 3.4319 -1.0294 0 -439.5678222 7.045E-9 2.963E-5 -14.3588198,7.0591785,7.2996413,1.3246327,0.4442142,-0.8291998 C01 [X(C8H9N1O1)] 0.776867 0.5991459 0.7747909 @ -0.000067811 0.000024342 0.000035698 -0.000047047 -0.000014026 -0.000031250 0.000094214 0.000021290 -0.000062739 -0.000008179 -0.000013471 -0.000022450 -0.000028996 0.000032721 -0.000041295 -0.000029517 -0.000009241 -0.000019198 0.000077732 -0.000017682 0.000024970 0.000024308 0.000042353 0.000007338 -0.000007872 -0.000044955 0.000020656 0.000047792 -0.000037679 -0.000000074 -0.000017329 0.000001093 0.000006540 -0.000011914 -0.000005247 0.000026558 0.000022492 -0.000009024 -0.000011462 -0.000000502 0.000015644 0.000023460 0.000001715 0.000010928 0.000011368 0.000009227 0.000014536 -0.000007271 -0.000020266 -0.000005473 -0.000002882 -0.000013253 -0.000003745 0.000013514 -0.000024793 -0.000002364 0.000028516 126.0917 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000243232 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11916.inp" -scrdir="/scratch/" chk=000243232-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 000243232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000046 0.002288 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.057990e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.1173301307 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.104955 0.000000 1.513481 4.921827 0.000000 1.517375 5.451008 1.502751 0.000000 2.579890 3.582418 1.541104 2.413991 0.000000 2.586288 4.606099 2.414730 1.540589 2.299078 0.000000 2.639287 4.062131 2.410732 2.409745 1.554595 1.557158 0.000000 3.712711 2.664293 2.447701 2.890130 1.585050 2.472344 2.428542 0.000000 3.720580 3.586551 2.907549 2.455447 2.484514 1.565465 2.415651 1.592757 0.000000 4.999862 1.194053 3.781197 4.288867 2.540900 3.565076 3.164072 1.470256 2.547562 0.000000 2.213075 5.354803 1.094563 2.305689 2.312120 3.411717 3.462903 2.948042 3.629976 4.237119 0.000000 2.213788 6.221909 2.302443 1.094324 3.411426 2.313680 3.463090 3.606805 2.963466 5.044308 2.735601 0.000000 3.220276 3.549651 2.256221 3.411204 1.098995 3.351182 2.277463 2.270659 3.474588 2.740082 2.727551 4.400408 0.000000 3.216154 5.347487 3.407212 2.251053 3.348089 1.099809 2.272077 3.469599 2.255155 4.409851 4.398501 2.728757 4.354582 0.000000 3.738556 3.534007 3.409410 3.409462 2.224775 2.228635 1.102824 2.684563 2.665016 2.896269 4.405837 4.408337 2.692053 2.693720 0.000000 2.383049 5.015222 2.720984 2.722134 2.222036 2.230347 1.099068 3.436875 3.425955 4.176179 3.758884 3.760636 2.682579 2.678552 1.803624 0.000000 4.008155 3.183471 2.563336 3.170936 2.229290 3.205730 3.373640 1.106916 2.238729 2.092095 2.640837 3.651261 2.764121 4.216755 3.768023 4.289816 0.000000 4.644753 3.327288 3.922456 3.437243 3.219892 2.211719 2.846354 2.237769 1.102563 2.571748 4.687217 3.936954 4.084490 2.528596 2.664621 3.872732 3.001553 0.000000 4.094322 4.287689 3.267068 2.645173 3.266055 2.240179 3.392502 2.241516 1.104012 3.263019 3.762140 2.734375 4.267503 2.757527 3.756241 4.320204 2.384859 1.784703 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,10,6,8,5,4,3,2,1/CRV:3.2,9.1/rA:19ON1CCCCCCCC2HHHHHHHHH/rB:;s1;s1s3;s3;s4;s5s6;s5;s6s8;s2s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.2930974 0.9994520 0.9368368 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= 3081 NPrTT= 15813 LenC2= 3008 LenP2D= 11312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.89D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.445209491861 -439.445411266599 -0.000201774737 -439.521005879465 -0.075594612867 -439.521568465842 -0.000562586377 -439.566098526108 -0.044530060266 -439.567562070459 -0.001463544350 -439.567693702211 -0.000131631752 -439.567697306262 -0.000003604051 -439.567815484161 -0.000118177898 -439.567815659283 -0.000000175122 -439.567815644265 0.000000015018 -439.567815713246 -0.000000068981 -439.567815745132 -0.000000031887 -439.567815745696 -0.000000000564 -439.567815745713 -0.000000000017 -439.567815745730 -0.000000000017 -439.567815746 16 4.373721783573e+02 -2.051536981765e+03 6.604796575311e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25698608. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25697046. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 1.31D+02 4.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 1.16D+02 2.51D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 7.05D-01 1.01D-01. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 8.01D-04 3.80D-03. 33 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.16D-07 4.52D-05. 3 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 6.85D-12 2.68D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 7.26D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.931 -2.726 74.395 3.513 -0.345 68.824 184.640 -4.632 128.465 8.949 -2.457 117.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.100S 2018-01-21T05:43:41.000+01:00 -18.78305 -14.01796 -9.96748 -9.96602 -9.96433 -9.95195 -9.93813 -9.93068 -9.92924 -9.90946 -0.97640 -0.84283 -0.80992 -0.70005 -0.68163 -0.63134 -0.58743 -0.52277 -0.51269 -0.49666 -0.46851 -0.46400 -0.40798 -0.39385 -0.36186 -0.35915 -0.34970 -0.33960 -0.33061 -0.31872 -0.30691 -0.30031 -0.29223 -0.28815 -0.27069 -0.22405 -0.02351 -0.01716 0.02367 0.02684 0.07504 0.07666 0.08937 0.09719 0.10368 0.11001 0.11500 0.12332 0.13917 0.15002 0.16197 0.17117 0.18153 0.20079 0.20889 0.22353 0.24018 0.25487 0.25990 0.26725 0.29146 0.29500 0.31305 0.32631 0.33166 0.34583 0.36916 0.37821 0.38566 0.39201 0.40045 0.41676 0.43643 0.43895 0.45299 0.47525 0.48161 0.50267 0.51141 0.53380 0.59060 0.59742 0.60568 0.63701 0.66515 0.68810 0.76136 0.81283 0.84327 0.86027 0.92527 0.95159 0.96025 0.97289 1.00088 1.02262 1.04650 1.11986 1.14460 1.18005 1.19362 1.21803 1.24749 1.32270 1.32624 1.33827 1.43286 1.66870 22.37847 22.50116 22.54768 22.57259 22.61280 22.62996 22.64338 22.64832 31.48288 41.49276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.297567 -0.013381 -0.130435 -0.124494 -0.237520 -0.177995 -0.529083 -0.117224 -0.491752 -0.201267 0.256590 0.252074 0.276463 0.258580 0.242954 0.280388 0.266025 0.262631 0.225015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.297567 -0.013381 0.126154 0.127579 0.038943 0.080585 -0.005742 0.148801 -0.004106 -0.201267 0.00000 -7.73380380e-01 6.21390114e-01 -7.60534698e-01 1.01931496e+02 -2.72621072e+00 7.43946520e+01 3.51299204e+00 -3.45306654e-01 6.88242057e+01 -22.5581 -8.4454 -0.0006 -0.0005 0.0004 19.1697 92.5185 141.8978 261.1943 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 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 92.4126 141.8825 261.1937 302.2362 343.8788 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