Gaussian 09 GINC-KIMIK2023 CBGUSER 000222078 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.0471 0 1 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-539.inp" -scrdir="/scratch/" chk=000222078.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 000222078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 5 6 6 6 9 9 9 7 15 8 16 7 8 6 9 11 7 8 10 12 13 14 1.3679 0.9987 1.3725 0.9984 1.2029 1.204 1.4776 1.4874 1.0316 1.5322 1.5303 1.1353 1.1027 1.1048 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 9 5 5 5 7 7 8 1 1 3 2 2 4 5 5 5 12 12 13 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 15 16 9 11 11 7 8 10 8 10 10 3 6 6 4 6 6 12 13 14 13 14 14 112.8563 112.4879 112.647 109.8243 109.8461 105.6384 117.4729 109.2977 108.8795 108.5477 106.7601 121.9623 108.3974 129.6404 120.7149 110.7116 128.5489 114.3689 107.8456 110.3519 108.2786 108.8003 106.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 9 9 9 11 11 11 6 6 6 11 11 11 5 5 8 8 10 10 5 5 7 7 10 10 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 3 6 4 6 7 8 10 7 8 10 12 13 14 12 13 14 1 3 1 3 1 3 2 4 2 4 2 4 1.0783 -178.8668 -2.5841 179.0704 -165.1736 73.2067 -48.558 72.0446 -49.5751 -171.3398 -62.3528 177.1465 60.6972 60.4168 -60.0838 -176.5332 116.4694 -63.4701 -116.5151 63.5454 -0.6537 179.4068 0.7526 -177.4285 -119.1759 62.643 123.8182 -54.3629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2267 LenP2D= 8343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.56D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00315 0.00407 0.00579 0.01241 0.02067 0.02213 0.03780 0.04984 0.05433 0.05987 0.06562 0.06801 0.07416 0.13298 0.14973 0.15359 0.15878 0.16034 0.16262 0.18139 0.18707 0.20579 0.22998 0.24245 0.25454 0.25940 0.28305 0.30437 0.31290 0.32754 0.33225 0.33402 0.33875 0.35213 0.42529 0.47954 0.48128 0.50825 0.52120 0.87826 1.01515 RFO step: Lambda=-3.52037103D-09. 1 2 3 0.00130571 0.00000147 0.00000000 0.00000128 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.63729 1.88057 2.64857 1.88145 2.35324 2.35842 2.75490 2.77594 1.93681 2.89010 2.93386 2.08838 2.10475 2.08522 2.08928 1.91689 1.91840 2.06117 1.97777 2.04050 1.91251 1.95582 1.92429 1.93090 1.89976 1.83885 2.15656 1.92330 2.20329 2.14561 1.94395 2.18739 2.00521 1.89832 1.91249 1.89015 1.87248 1.88147 -0.03911 3.09382 -0.01475 -3.04229 -3.06708 1.06574 -0.97646 0.73640 -1.41397 2.82702 -1.14340 3.01842 0.96567 1.31282 -0.80854 -2.86128 2.91488 -0.23566 -1.20329 1.92936 0.80931 -2.34123 1.44221 -1.58204 -0.69777 2.56117 -2.74813 0.51081 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00006 -0.00010 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00010 0.00006 0.00012 0.00006 -0.00033 -0.00010 0.00022 0.00004 0.00011 0.00000 -0.00004 0.00003 -0.00002 0.00011 -0.00013 0.00000 -0.00002 -0.00002 0.00005 -0.00004 0.00003 -0.00019 -0.00010 -0.00002 0.00031 0.00082 0.00072 0.00084 0.00038 0.00028 0.00041 0.00023 0.00018 0.00016 0.00066 0.00060 0.00059 -0.00030 -0.00021 -0.00052 -0.00043 -0.00023 -0.00014 0.00254 0.00287 0.00253 0.00286 0.00231 0.00264 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00009 0.00011 0.00008 0.00002 0.00004 0.00001 0.00013 0.00015 0.00017 0.00022 0.00024 0.00026 0.00009 0.00006 0.00008 0.00005 0.00009 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00001 -0.00007 -0.00011 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00010 0.00010 0.00013 0.00008 -0.00033 -0.00010 0.00020 0.00002 0.00014 0.00000 -0.00005 0.00004 -0.00003 0.00010 -0.00010 0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00020 -0.00014 -0.00003 0.00027 0.00091 0.00083 0.00092 0.00040 0.00032 0.00041 0.00037 0.00033 0.00033 0.00088 0.00085 0.00085 -0.00021 -0.00015 -0.00044 -0.00038 -0.00015 -0.00009 0.00256 0.00287 0.00255 0.00286 0.00235 0.00266 2.63730 1.88057 2.64858 1.88146 2.35324 2.35844 2.75497 2.77595 1.93680 2.89003 2.93375 2.08839 2.10472 2.08521 2.08928 1.91686 1.91839 2.06127 1.97787 2.04063 1.91259 1.95549 1.92419 1.93109 1.89977 1.83899 2.15656 1.92326 2.20333 2.14558 1.94404 2.18729 2.00521 1.89829 1.91249 1.89019 1.87245 1.88148 -0.03931 3.09368 -0.01479 -3.04202 -3.06617 1.06657 -0.97554 0.73681 -1.41365 2.82743 -1.14304 3.01875 0.96600 1.31371 -0.80769 -2.86044 2.91467 -0.23581 -1.20373 1.92898 0.80916 -2.34132 1.44477 -1.57917 -0.69522 2.56403 -2.74579 0.51346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.006136 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 5 6 6 6 9 9 9 7 15 8 16 7 8 6 9 11 7 8 10 12 13 14 1.3956 0.9952 1.4016 0.9956 1.2453 1.248 1.4578 1.469 1.0249 1.5294 1.5525 1.1051 1.1138 1.1034 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 6 6 9 5 5 5 7 7 8 1 1 3 2 2 4 5 5 5 12 12 13 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 15 16 9 11 11 7 8 10 8 10 10 3 6 6 4 6 6 12 13 14 13 14 14 109.8296 109.916 118.0963 113.3179 116.9119 109.5789 112.0602 110.2535 110.6322 108.848 105.3581 123.5617 110.1971 126.2391 122.9342 111.38 125.3284 114.8898 108.7658 109.5774 108.2976 107.2855 107.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 9 9 9 11 11 11 6 6 6 11 11 11 5 5 8 8 10 10 5 5 7 7 10 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 3 6 4 6 7 8 10 7 8 10 12 13 14 12 13 14 1 3 1 3 1 3 2 4 2 4 2 -2.2408 177.2631 -0.8454 -174.3106 -175.7305 61.0622 -55.9473 42.1929 -81.0144 161.9761 -65.5122 172.9428 55.3289 75.2193 -46.3257 -163.9395 167.0102 -13.5024 -68.9434 110.544 46.3698 -134.1428 82.6324 -90.6442 -39.9791 146.7444 -157.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.551994 0.000000 2.249552 3.783496 0.000000 3.693298 2.240863 3.638093 0.000000 3.306979 2.697562 2.997366 3.721100 0.000000 2.354108 2.389829 2.479202 2.467330 1.477608 0.000000 1.367928 3.445621 1.202947 3.072797 2.398235 1.532195 0.000000 3.392153 1.372527 3.093635 1.203978 2.571268 1.530294 2.491348 0.000000 4.458109 3.016339 4.460766 4.305903 1.487405 2.467436 3.747733 3.201255 0.000000 2.335628 3.142183 3.330182 2.770738 2.140302 1.135267 2.177859 2.152343 2.639806 0.000000 3.860284 2.491490 2.883607 3.914951 1.031640 2.069189 2.693674 2.737652 2.078109 2.999612 0.000000 5.057706 2.480176 4.917805 4.013670 2.186761 2.811459 4.246497 2.986753 1.102732 3.028623 2.498877 0.000000 5.227274 3.805132 5.043040 5.330882 2.107180 3.400890 4.486631 4.181731 1.104823 3.649375 2.401171 1.789100 0.000000 4.391183 3.744876 4.923463 4.573979 2.137289 2.738711 4.009801 3.622463 1.102341 2.432164 2.990794 1.792950 1.773254 0.000000 0.998749 5.349720 2.394824 4.419929 4.109865 3.263653 1.982438 4.213060 5.351074 3.334214 4.541975 5.986918 6.042632 5.317298 0.000000 5.316851 0.998436 4.480201 2.372451 3.695356 3.287925 4.238728 1.982174 3.911523 3.961104 3.425558 3.209026 4.665713 4.608759 6.075764 0.000000 1.9333487 1.3902143 1.0181202 -10.04972 -10.04951 -9.97298 -9.91807 -1.05404 -1.04676 -0.96549 -0.96201 -0.84738 -0.70910 -0.61911 -0.60696 -0.55566 -0.49471 -0.48155 -0.43234 -0.42554 -0.42083 -0.40733 -0.39278 -0.37490 -0.36691 -0.35114 -0.34468 -0.33243 -0.29468 -0.28883 -0.26088 -0.24889 -0.19001 -0.06455 -0.04398 0.02051 0.03612 0.07160 0.09748 0.10283 0.12474 0.14652 0.15580 0.16209 0.17569 0.18443 0.19812 0.22845 0.25315 0.25507 0.26355 0.28631 0.30252 0.32311 0.33450 0.35658 0.38911 0.42052 0.45135 0.46927 0.48702 0.52288 0.52772 0.54339 0.59377 0.60853 0.61983 0.64058 0.64205 0.71547 0.73164 0.74754 0.76050 0.78191 0.80400 0.82079 0.84067 0.88107 0.89893 0.94400 0.98149 0.99781 1.02608 1.04942 1.08684 1.12324 1.14966 1.24840 1.46325 1.54341 1.59620 1.71140 1.71511 22.32626 22.47805 22.54686 22.60064 31.48718 41.41843 41.44375 41.52226 41.54074 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 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 -18.82327 -18.81649 -18.78093 -18.77864 -14.00456 -10.04972 -10.04951 -9.97298 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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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13233 0.85940 0.95478 0.87206 1.17432 1.07637 1.21087 0.40493 0.29244 0.42759 1.13231 0.85945 0.95015 0.87050 1.05235 1.17253 1.24267 0.26983 0.38400 0.48574 1.13246 0.85920 0.97741 0.82099 1.12162 1.20599 1.08212 0.38874 0.39937 0.19918 1.13246 0.85919 0.97696 0.82190 1.22621 1.13885 1.04421 0.34010 0.30805 0.33318 1.15942 0.83092 0.84113 0.76908 1.20023 0.88583 0.93768 0.43740 0.09738 0.13899 1.17432 0.81404 0.73353 0.62499 0.85797 0.83925 0.92316 0.10331 0.01247 0.15807 1.17459 0.81387 0.81154 0.19715 0.76350 0.83714 0.86171 0.13369 0.12481 0.09359 1.17461 0.81393 0.81339 0.22220 0.92596 0.79073 0.74609 0.09838 0.10219 0.15574 1.17427 0.81440 0.73412 0.69160 0.95501 0.83744 0.89036 0.21681 0.13457 0.18849 0.49296 0.22825 0.49938 0.21158 0.51304 0.25825 0.51232 0.25490 0.51355 0.26104 0.46936 0.14808 0.46687 0.14650 -0.2520 1.8618 0.7479 2.0221 -48.8562 -46.4163 -57.0526 -8.6125 2.7582 1.4003 1.9189 4.3587 -6.2776 -8.6125 2.7582 1.4003 -33.0174 -17.2949 -1.9305 16.4145 1.3962 -11.2193 -3.0201 11.8910 -7.0032 -0.2437 -462.0140 -607.0831 -239.7243 -47.6001 48.1282 -15.7295 -44.1309 49.3236 -62.5022 -164.3218 -135.5088 -169.1698 2.0992 8.8461 15.3592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.283661 0.000000 2.328080 3.344976 0.000000 3.913073 2.328930 4.683050 0.000000 3.654692 3.145458 2.792377 3.294756 0.000000 2.400098 2.441566 2.478194 2.491746 1.457830 0.000000 1.395592 2.767935 1.245283 3.665556 2.441011 1.529377 0.000000 3.000641 1.401563 3.472006 1.248024 2.497148 1.552532 2.534301 0.000000 4.885012 3.922405 4.261160 3.358552 1.468966 2.510026 3.816646 3.068081 0.000000 2.554888 3.310517 3.231657 2.620742 2.112343 1.105123 2.156925 2.130840 2.767967 0.000000 3.929189 3.105301 2.483991 3.881365 1.024915 2.087722 2.568670 2.918758 2.138038 2.976846 0.000000 5.290645 3.642923 4.828734 2.897632 2.185309 2.912813 4.307106 2.873670 1.113785 3.256168 2.674453 0.000000 5.721010 4.762770 4.729781 4.425008 2.101992 3.422732 4.534269 4.081281 1.103449 3.726545 2.417084 1.797168 0.000000 4.990778 4.527495 4.758950 3.459740 2.113908 2.755997 4.130683 3.408254 1.105598 2.552472 3.009216 1.787356 1.784895 0.000000 0.995156 3.888908 2.424042 4.831434 4.394654 3.276258 1.969838 3.866524 5.719424 3.505290 4.506342 6.158585 6.478694 5.883296 0.000000 4.097381 0.995620 4.318517 2.421839 3.969600 3.313655 3.737837 1.976441 4.513962 4.072808 3.940542 4.009306 5.355666 5.107760 4.679231 0.000000 1.9474884 1.3872658 1.0179158 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2266 LenP2D= 8324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.17D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -511.396746714055 -511.475537760277 -0.078791046222 -511.558290922681 -0.082753162404 -510.924795671385 0.633495251296 -511.592098003331 -0.667302331946 -511.656329864840 -0.064231861509 -511.658435151763 -0.002105286923 -511.658579512520 -0.000144360758 -511.658584081098 -0.000004568578 -511.658586890298 -0.000002809200 -511.658595444198 -0.000008553900 -511.658595437503 0.000000006696 -511.658595500118 -0.000000062616 -511.658595512838 -0.000000012719 -511.658595519553 -0.000000006715 -511.658595519650 -0.000000000096 -511.658595519653 -0.000000000003 -511.658595519663 -0.000000000010 -511.658595520 18 5.099257147124e+02 -2.145821345806e+03 6.520810864583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897076. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.91417194e-02 7.32478009e-01 2.94244153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 0.017791586 -0.016081339 0.019735774 -0.009317590 0.025919180 -0.015884477 -0.018244294 -0.003639424 -0.068756792 -0.030777164 -0.057512779 0.031189386 -0.008264220 0.004145935 0.009728851 0.013808846 0.003094242 0.005811299 0.008402224 0.005546161 0.056989890 0.022178621 0.037763128 -0.016520158 0.009139512 0.003686469 -0.005205584 -0.005294912 0.000070220 -0.018693818 0.002845278 -0.002261086 -0.000996593 -0.004770493 0.000364156 0.001002492 -0.000349618 0.000434514 0.000696264 0.001029619 -0.002124810 0.000696830 -0.002855384 0.003927081 -0.001276397 0.004677989 -0.003331650 0.001483033 0.068756792 0.019810670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.672379868611 -511.672400318690 -0.000020450079 -511.672400278497 0.000000040193 -511.672400447973 -0.000000169475 -511.672400504463 -0.000000056490 -511.672400519855 -0.000000015392 -511.672400519943 -0.000000000088 -511.672400519940 0.000000000003 -511.672400519945 -0.000000000005 -511.672400520 9 5.094979958589e+02 -2.139756226144e+03 6.493399435521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897161. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -18.825799 -18.824301 -18.783453 -18.781804 -14.004654 -10.054338 -10.048654 -9.976043 -9.923923 -1.035218 -1.027639 -0.954858 -0.951165 -0.848461 -0.711535 -0.613358 -0.601767 -0.558642 -0.490607 -0.467477 -0.443764 -0.426080 -0.420475 -0.405465 -0.387549 -0.373885 -0.370517 -0.351655 -0.344985 -0.342477 -0.292214 -0.288835 -0.259692 -0.245035 -0.186039 -0.073081 -0.060766 0.021500 0.028233 0.074018 0.099440 0.104897 0.130521 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-1.05904 0.60173 0.28390 1.21486 -0.35863 -0.43097 -0.31954 -0.54292 -1.05897 0.14311 -0.09931 0.15851 0.02637 -0.31025 -0.04964 -0.41989 -0.02317 -0.07526 0.43133 -0.01603 -0.36036 -0.03662 -0.05733 -0.02552 -0.05632 -0.00205 -0.00825 0.00747 0.01645 -0.00423 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85937 0.95525 0.88538 1.26065 0.99174 1.19384 0.50471 0.20438 0.42077 1.13237 0.85937 0.95475 0.88496 1.02888 1.25919 1.15585 0.24191 0.50761 0.38657 1.13256 0.85913 0.98025 0.84905 1.01895 1.29954 1.05286 0.35161 0.45292 0.21823 1.13256 0.85912 0.97912 0.85294 1.25984 1.01414 1.09635 0.39578 0.36548 0.27112 1.15923 0.83119 0.82482 0.72953 1.23086 0.89204 0.95291 0.49688 0.08317 0.13045 1.17430 0.81406 0.73548 0.61326 0.85895 0.82915 0.93958 0.08358 0.00418 0.15779 1.17467 0.81392 0.81065 0.23058 0.73144 0.83213 0.85986 0.16425 0.10774 0.09449 1.17473 0.81394 0.81469 0.23995 0.89362 0.72194 0.79421 0.09129 0.17998 0.06903 1.17426 0.81446 0.73337 0.69018 0.94659 0.83662 0.89959 0.21901 0.12666 0.17903 0.50656 0.21309 0.49375 0.19932 0.51122 0.27115 0.51159 0.25969 0.51176 0.25474 0.47137 0.14136 0.47180 0.14687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C H H H H H H H -0.408440 -0.411464 -0.215108 -0.226449 -0.331069 -0.210329 0.180282 0.206630 -0.619790 0.280356 0.306924 0.217627 0.228722 0.233496 0.387275 0.381338 0.00000 -3.28897421e-01 -3.35086819e-02 -1.91872014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8360 -0.0852 -0.4877 0.9716 -50.5685 -42.1515 -61.4954 -0.5152 6.9557 0.4729 0.8366 9.2536 -10.0903 -0.5152 6.9557 0.4729 -51.3298 -31.9855 -17.2302 5.4600 -11.3922 -9.0943 -0.6726 -2.1874 -17.4877 3.6628 -399.9723 -548.7029 -371.6752 -2.5093 99.0212 -15.5117 -52.3102 105.9964 -104.7566 -181.8756 -156.2675 -166.0827 -33.6177 14.0449 14.7870 0 -511.6724005 6.056E-9 7.66E-6 0.6220179,6.8798553,-7.5018731,-0.3830173,5.1714028,0.3516203 C01 [X(C4H7N1O4)] -0.3288974 -0.0335087 -0.191872 @ -0.000003775 -0.000004431 0.000011471 -0.000002597 -0.000002031 -0.000014485 0.000003710 -0.000005956 0.000011225 -0.000004992 0.000006677 -0.000018957 -0.000002141 0.000005540 -0.000003599 -0.000011796 -0.000018892 -0.000006034 0.000001814 0.000014005 -0.000005729 0.000017004 0.000000539 0.000024415 -0.000000709 -0.000000339 0.000000723 -0.000000726 0.000000744 0.000002950 0.000006438 -0.000000873 0.000000449 0.000002335 0.000002895 -0.000001641 -0.000000438 -0.000001652 -0.000000795 -0.000002160 0.000002264 0.000001109 -0.000001659 0.000000186 0.000003797 -0.000000309 0.000001325 -0.000004898 126.0471 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000222078 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0471 0 1 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21870.inp" -scrdir="/scratch/" chk=000222078-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 000222078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (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| 0.000075 0.000024 0.050719 0.014257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.354067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.2458883745 104 244 104 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.283661 0.000000 2.328080 3.344976 0.000000 3.913073 2.328931 4.683050 0.000000 3.654691 3.145458 2.792378 3.294755 0.000000 2.400098 2.441566 2.478195 2.491746 1.457829 0.000000 1.395592 2.767935 1.245283 3.665556 2.441011 1.529377 0.000000 3.000641 1.401563 3.472006 1.248024 2.497147 1.552532 2.534300 0.000000 4.885012 3.922405 4.261160 3.358552 1.468966 2.510025 3.816645 3.068081 0.000000 2.554888 3.310518 3.231658 2.620743 2.112342 1.105123 2.156926 2.130840 2.767967 0.000000 3.929188 3.105301 2.483991 3.881365 1.024915 2.087721 2.568669 2.918758 2.138038 2.976845 0.000000 5.290645 3.642924 4.828735 2.897632 2.185309 2.912814 4.307106 2.873671 1.113785 3.256168 2.674453 0.000000 5.721010 4.762770 4.729780 4.425008 2.101992 3.422731 4.534268 4.081281 1.103449 3.726545 2.417084 1.797169 0.000000 4.990777 4.527495 4.758950 3.459740 2.113908 2.755997 4.130682 3.408254 1.105599 2.552471 3.009216 1.787357 1.784895 0.000000 0.995157 3.888909 2.424042 4.831435 4.394654 3.276258 1.969839 3.866524 5.719424 3.505291 4.506342 6.158585 6.478694 5.883296 0.000000 4.097381 0.995620 4.318517 2.421839 3.969600 3.313655 3.737837 1.976441 4.513962 4.072809 3.940542 4.009306 5.355666 5.107760 4.679231 0.000000 C4H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,1,3,2,4/E:(3,4)(6,8)(7,9)/CRV:3.3,4.3,7.1,9.1/rA:16OOO1O1NCC3C3CHHHHHHH/rB:;;;;s5;s1s3s6;s2s4s6;s5;s6;s5;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.9474885 1.3872659 1.0179160 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= 2346 NPrTT= 12145 LenC2= 2266 LenP2D= 8324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.17D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -511.402882766952 -511.473246699793 -0.070363932841 -511.535557757894 -0.062311058101 -510.967996384970 0.567561372924 -511.625740339642 -0.657743954672 -511.662034809900 -0.036294470258 -511.672086744268 -0.010051934369 -511.672323858306 -0.000237114038 -511.672334927368 -0.000011069062 -511.672379220117 -0.000044292749 -511.672377837261 0.000001382856 -511.672379390637 -0.000001553376 -511.672379415072 -0.000000024434 -511.672379419857 -0.000000004785 -511.672379420058 -0.000000000201 -511.672379420060 -0.000000000002 -511.672379420067 -0.000000000007 -511.672379420 17 5.094981020108e+02 -2.139756409656e+03 6.493400398511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15897333. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15889967. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.11D+02 5.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 3.78D+01 1.45D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 1.17D-01 5.24D-02. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 8.36D-05 1.04D-03. 35 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 1.38D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 6.58D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 231 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.563 0.195 67.252 4.063 -4.551 55.024 107.501 -9.633 121.110 20.540 -27.550 109.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319S Fri Dec 1 04:46:29 2017 -18.82580 -18.82430 -18.78345 -18.78180 -14.00464 -10.05433 -10.04865 -9.97604 -9.92392 -1.03522 -1.02764 -0.95486 -0.95116 -0.84846 -0.71153 -0.61336 -0.60177 -0.55864 -0.49060 -0.46747 -0.44376 -0.42608 -0.42047 -0.40546 -0.38755 -0.37388 -0.37052 -0.35166 -0.34498 -0.34248 -0.29221 -0.28884 -0.25969 -0.24503 -0.18603 -0.07308 -0.06077 0.02150 0.02823 0.07402 0.09944 0.10490 0.13052 0.13907 0.14303 0.16116 0.17583 0.17726 0.19871 0.22669 0.23081 0.26900 0.27162 0.27920 0.30507 0.31721 0.33490 0.36033 0.39108 0.39925 0.44568 0.44931 0.46097 0.47746 0.53378 0.55198 0.58484 0.59426 0.61566 0.64046 0.64811 0.68525 0.72576 0.73937 0.77061 0.78239 0.79158 0.83731 0.84718 0.85601 0.88270 0.94236 0.97310 1.02067 1.03904 1.07506 1.09630 1.11231 1.16257 1.22920 1.44717 1.59709 1.62550 1.67793 1.70382 22.32643 22.44873 22.54034 22.59765 31.48327 41.43363 41.44671 41.51295 41.52900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C H H H H H H H -0.408444 -0.411498 -0.215146 -0.226443 -0.331093 -0.210252 0.180310 0.206655 -0.619861 0.280356 0.306913 0.217639 0.228736 0.233517 0.387268 0.381342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N C C C C -0.021176 -0.030156 -0.215146 -0.226443 -0.024180 0.070104 0.180310 0.206655 0.060030 0.00000 2.43009109e-02 2.34996886e-01 3.00487564e-01 6.95625612e+01 1.94551218e-01 6.72518694e+01 4.06326298e+00 -4.55136104e+00 5.50240233e+01 -11.4359 -4.8937 -0.6247 -0.0012 -0.0009 -0.0007 35.5480 67.9997 95.3122 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 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 35.4461 67.9940 95.3102 138.9987 154.6026 175.9633 243.5352 353.6938 370.0218 411.3932 482.3285 534.1229 588.1313 596.4246 614.7498 677.2954 713.9578 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