Gaussian 09 GINC-KIMIK2035 CBGUSER 000125745 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.10350639999984 0 1 AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25030.inp" -scrdir="/scratch/" chk=000125745.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 000125745 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 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 R29 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 12 17 11 13 10 25 14 28 15 18 11 15 16 15 18 27 12 13 19 12 20 21 14 22 23 24 17 26 18 1.3598 1.3453 1.434 1.4415 1.4239 0.9718 1.4168 0.9726 1.2331 1.2262 1.4327 1.4189 1.3922 1.404 1.3882 1.0163 1.5085 1.5249 1.0934 1.5165 1.0965 1.0936 1.5228 1.0959 1.0941 1.0933 1.3313 1.0812 1.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 10 14 11 11 15 15 15 18 4 4 4 12 12 13 3 3 3 8 8 12 1 1 1 10 10 11 3 3 3 10 10 14 5 5 5 13 13 23 6 6 8 8 8 17 2 2 16 7 7 9 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 28 15 16 16 18 27 27 12 13 19 13 19 19 8 12 20 12 20 20 10 11 21 11 21 21 10 14 22 14 22 22 13 23 24 23 24 24 8 9 9 17 26 26 16 18 18 9 17 17 109.1239 108.8677 107.5975 121.4052 118.7035 119.8912 126.9049 116.4415 116.6536 109.4508 109.0391 108.2313 103.1023 113.6309 113.2343 109.6088 106.8391 106.9446 113.5125 109.5479 110.1513 108.6092 109.8721 108.2663 102.4904 114.8995 112.53 106.7498 107.7516 106.8535 113.1212 112.2066 109.8176 108.6696 108.0469 108.0858 110.7753 112.7756 108.3486 123.5641 121.0316 115.4043 123.1869 118.0818 118.728 122.4643 116.5823 120.9534 124.8063 121.5343 113.6594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 11 11 11 25 25 25 28 28 28 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 27 27 15 15 27 27 4 4 4 13 13 13 19 19 19 4 4 4 12 12 12 19 19 19 3 3 3 8 8 8 20 20 20 3 3 3 10 10 10 22 22 22 8 8 26 26 2 2 16 16 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 11 11 11 13 13 13 10 10 10 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 12 20 10 14 22 12 13 19 13 23 24 3 12 20 3 12 20 6 9 6 9 17 26 17 26 6 8 6 8 7 17 7 17 1 11 21 1 11 21 1 11 21 3 14 22 3 14 22 3 14 22 1 10 21 1 10 21 1 10 21 5 23 24 5 23 24 5 23 24 2 18 2 18 7 9 7 9 138.3446 14.9563 -102.9794 6.7986 -114.9994 127.0357 61.806 -50.292 -173.8682 58.9073 179.1637 -63.7906 146.742 -93.8937 29.6895 -33.2298 86.1345 -150.2823 -0.0417 179.9954 179.9298 -0.0331 179.9985 -0.6774 0.0262 179.3503 -179.9397 0.0243 0.0347 179.9987 179.9649 -0.0059 -0.0095 -179.9803 161.2459 -82.5252 39.8525 -82.816 33.413 155.7907 40.1365 156.3654 -81.2569 90.5857 -151.0737 -26.1508 -25.646 92.6946 -142.3826 -148.8623 -30.5217 94.4011 84.7818 -30.5341 -154.5041 -36.1527 -151.4686 84.5614 -159.4059 85.2782 -38.6918 -62.715 178.7349 57.1039 179.5283 60.9782 -60.6527 53.3219 -65.2282 173.1408 -179.9822 -0.0064 0.6978 -179.3264 0.0013 179.9732 -179.9759 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 8256 NPrTT= 43186 LenC2= 7442 LenP2D= 24970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.73D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00473 0.00685 0.00775 0.01239 0.01398 0.01428 0.01497 0.01575 0.01639 0.01746 0.02050 0.02237 0.02528 0.03169 0.03537 0.04090 0.04433 0.04774 0.05128 0.05288 0.05654 0.05902 0.06115 0.06493 0.07506 0.07945 0.08096 0.08820 0.10465 0.11557 0.13317 0.13957 0.15374 0.15909 0.16066 0.16177 0.16483 0.17722 0.18882 0.21549 0.22099 0.22372 0.22703 0.24044 0.24860 0.25011 0.25237 0.26449 0.27403 0.29544 0.30005 0.30991 0.33286 0.33910 0.34170 0.34356 0.34401 0.34430 0.34475 0.34910 0.36022 0.38333 0.40304 0.41412 0.42456 0.42587 0.43140 0.43949 0.44961 0.47464 0.49175 0.52887 0.52930 0.54686 0.57909 0.88055 0.91660 RFO step: Lambda=-6.47090369D-07. 1 2 3 0.00143921 0.00000167 0.00000000 0.00000281 0.00000242 0.00000242 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77001 2.63023 2.79657 2.85070 2.76734 1.87429 2.75979 1.87550 2.38153 2.37328 2.76562 2.69573 2.64182 2.64508 2.70743 1.93847 2.92205 2.92534 2.07985 2.92068 2.09209 2.07917 2.90275 2.08884 2.08551 2.09784 2.58178 2.05917 2.77401 1.90900 1.92803 1.88812 2.04205 2.11226 2.12708 2.25381 2.01143 2.01794 1.92090 1.97978 1.83687 1.81068 1.94022 1.97774 1.91085 1.84332 1.93016 2.03186 1.83850 1.90982 1.89725 1.91749 1.87428 1.80130 1.98060 1.99108 1.84419 1.88275 1.86005 2.01681 1.94284 1.90874 1.92950 1.83921 1.95209 1.91819 1.92493 1.89779 2.14332 2.15406 1.98575 2.11699 2.04071 2.12547 2.09434 2.04739 2.14145 2.11723 2.22488 1.94107 2.49116 0.29067 -1.77380 0.09427 -2.07231 2.16272 1.36736 -0.65229 -2.82382 0.93991 3.01160 -1.21243 2.21397 -1.98108 0.13811 -0.86455 1.22358 -2.94041 0.05111 -3.10065 3.12905 -0.02270 3.09411 -0.04199 0.01870 -3.11741 -3.13823 0.01360 -0.00115 -3.13251 3.13908 0.00025 0.00202 -3.13681 2.73070 -1.51724 0.64659 -1.42880 0.60645 2.77029 0.70256 2.73781 -1.38154 1.64546 -2.55782 -0.36698 -0.43841 1.64149 -2.45085 -2.54463 -0.46472 1.72612 1.46341 -0.55745 -2.71438 -0.66074 -2.68159 1.44466 -2.74176 1.52057 -0.63636 -1.02052 -3.04355 1.14748 -3.07907 1.18108 -0.91108 0.99588 -1.02715 -3.11931 -3.13982 -0.00289 -0.00398 3.13295 -0.00776 3.13086 3.13838 -0.00619 -0.00002 0.00026 0.00014 -0.00004 0.00015 0.00004 0.00015 0.00001 0.00013 0.00013 0.00020 -0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00010 0.00001 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00014 -0.00001 0.00004 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00004 -0.00001 0.00005 -0.00007 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00005 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00018 0.00051 0.00076 -0.00020 0.00017 0.00014 0.00035 0.00008 0.00025 0.00031 0.00050 -0.00018 0.00011 0.00003 -0.00014 0.00000 0.00024 -0.00030 0.00006 0.00025 -0.00024 -0.00001 -0.00013 0.00002 -0.00002 -0.00003 0.00006 -0.00012 -0.00033 0.00007 -0.00029 0.00012 -0.00017 0.00015 0.00004 -0.00014 0.00000 0.00014 -0.00037 0.00007 -0.00004 0.00020 -0.00013 0.00025 0.00022 -0.00011 -0.00045 0.00002 -0.00018 0.00047 0.00018 0.00014 0.00017 0.00012 -0.00044 -0.00017 0.00016 0.00038 0.00008 -0.00022 -0.00010 -0.00025 -0.00012 -0.00018 -0.00008 0.00014 0.00006 0.00018 -0.00001 -0.00006 0.00010 -0.00024 -0.00037 0.00061 -0.00028 0.00010 0.00018 -0.00012 0.00005 0.00007 -0.00059 -0.00068 -0.00094 0.00033 0.00029 0.00034 0.00202 0.00197 0.00164 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0.00011 0.00027 0.00017 0.00021 0.00023 0.00013 -0.00008 -0.00025 -0.00021 -0.00007 0.00012 -0.00013 -0.00016 0.00029 -0.00006 0.00010 0.00002 -0.00025 0.00003 0.00010 -0.00001 0.00012 -0.00023 0.00011 -0.00009 0.00009 0.00000 -0.00010 -0.00001 0.00011 0.00006 -0.00007 0.00000 -0.00131 -0.00118 -0.00131 0.00160 0.00176 0.00184 0.00249 0.00267 0.00239 0.00187 0.00197 0.00184 0.00104 0.00076 0.00125 0.00120 0.00093 0.00141 0.00029 -0.00002 0.00013 -0.00018 -0.00008 0.00044 0.00010 0.00061 -0.00053 -0.00022 -0.00052 -0.00020 -0.00120 0.00060 -0.00122 0.00059 0.00036 0.00067 0.00021 0.00036 0.00066 0.00020 -0.00001 0.00030 -0.00016 -0.00152 -0.00152 -0.00147 -0.00136 -0.00135 -0.00131 -0.00088 -0.00087 -0.00083 0.00062 0.00033 0.00082 0.00113 0.00083 0.00132 0.00057 0.00027 0.00076 -0.00036 -0.00047 -0.00054 -0.00026 -0.00037 -0.00044 -0.00049 -0.00059 -0.00066 0.00037 0.00036 -0.00017 -0.00018 0.00128 -0.00066 0.00129 -0.00065 -0.00042 0.00071 0.00104 -0.00053 0.00055 0.00014 0.00057 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-0.00179 -0.00125 -0.00078 -0.00134 -0.00087 -0.00040 -0.00096 0.00177 0.00114 0.00218 0.00207 0.00144 0.00247 0.00137 0.00074 0.00178 -0.00102 -0.00091 -0.00134 -0.00126 -0.00116 -0.00158 -0.00097 -0.00087 -0.00129 0.00043 0.00024 -0.00026 -0.00045 0.00163 -0.00004 0.00182 0.00015 2.76959 2.63094 2.79761 2.85017 2.76788 1.87443 2.76036 1.87555 2.38181 2.37365 2.76624 2.69548 2.64201 2.64510 2.70721 1.93845 2.92225 2.92482 2.07991 2.92082 2.09183 2.07916 2.90264 2.08893 2.08545 2.09781 2.58182 2.05904 2.77355 1.90907 1.92819 1.88819 2.04177 2.11261 2.12708 2.25360 2.01150 2.01807 1.92042 1.97997 1.83732 1.81074 1.93982 1.97788 1.91063 1.84320 1.92960 2.03199 1.83859 1.91046 1.89764 1.91786 1.87458 1.80135 1.97992 1.99070 1.84428 1.88325 1.86000 2.01644 1.94304 1.90844 1.92948 1.83904 1.95177 1.91836 1.92509 1.89796 2.14342 2.15376 1.98596 2.11665 2.04043 2.12608 2.09396 2.04748 2.14174 2.11717 2.22486 1.94115 2.48925 0.28882 -1.77605 0.09620 -2.07027 2.16489 1.37187 -0.64766 -2.81978 0.94327 3.01507 -1.20903 2.21446 -1.98083 0.13933 -0.86510 1.22279 -2.94024 0.05081 -3.10106 3.12982 -0.02205 3.09452 -0.04093 0.01802 -3.11743 -3.13860 0.01334 -0.00184 -3.13309 3.13740 0.00012 0.00066 -3.13662 2.73026 -1.51706 0.64595 -1.42922 0.60664 2.76964 0.70212 2.73798 -1.38220 1.64376 -2.55905 -0.36877 -0.43966 1.64071 -2.45219 -2.54550 -0.46513 1.72516 1.46518 -0.55630 -2.71220 -0.65867 -2.68015 1.44713 -2.74038 1.52132 -0.63458 -1.02154 -3.04446 1.14614 -3.08034 1.17993 -0.91266 0.99491 -1.02801 -3.12060 -3.13939 -0.00265 -0.00424 3.13249 -0.00613 3.13082 3.14020 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000044 0.006300 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163674e-06 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 R29 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 12 17 11 13 10 25 14 28 15 18 11 15 16 15 18 27 12 13 19 12 20 21 14 22 23 24 17 26 18 1.4658 1.3919 1.4799 1.5085 1.4644 0.9918 1.4604 0.9925 1.2602 1.2559 1.4635 1.4265 1.398 1.3997 1.4327 1.0258 1.5463 1.548 1.1006 1.5456 1.1071 1.1002 1.5361 1.1054 1.1036 1.1101 1.3662 1.0897 1.4679 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 10 14 11 11 15 15 15 18 4 4 4 12 12 13 3 3 3 8 8 12 1 1 1 10 10 11 3 3 3 10 10 14 5 5 5 13 13 23 6 6 8 8 8 17 2 2 16 7 7 9 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 28 15 16 16 18 27 27 12 13 19 13 19 19 8 12 20 12 20 20 10 11 21 11 21 21 10 14 22 14 22 22 13 23 24 23 24 24 8 9 9 17 26 26 16 18 18 9 17 17 109.3778 110.468 108.1811 117.001 121.0237 121.8728 129.1338 115.2464 115.6193 110.0594 113.4332 105.245 103.7445 111.1665 113.3161 109.4837 105.6146 110.5902 116.4172 105.3384 109.4246 108.7041 109.8641 107.3881 103.207 113.48 114.0805 105.6643 107.8735 106.5733 115.5549 111.3167 109.3628 110.5523 105.3789 111.8468 109.9042 110.2902 108.7351 122.8033 123.4187 113.7753 121.2945 116.9241 121.7806 119.9967 117.3066 122.6961 121.3081 127.4763 111.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 11 11 11 25 25 25 28 28 28 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 27 27 15 15 27 27 4 4 4 13 13 13 19 19 19 4 4 4 12 12 12 19 19 19 3 3 3 8 8 8 20 20 20 3 3 3 10 10 10 22 22 22 8 8 26 26 2 2 16 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 11 11 11 13 13 13 10 10 10 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 8 12 20 10 14 22 12 13 19 13 23 24 3 12 20 3 12 20 6 9 6 9 17 26 17 26 6 8 6 8 7 17 7 17 1 11 21 1 11 21 1 11 21 3 14 22 3 14 22 3 14 22 1 10 21 1 10 21 1 10 21 5 23 24 5 23 24 5 23 24 2 18 2 18 7 9 7 142.7328 16.6544 -101.6314 5.4013 -118.7349 123.9146 78.3439 -37.3737 -161.7927 53.8528 172.5522 -69.4674 126.8513 -113.5076 7.9132 -49.5349 70.1062 -168.4731 2.9282 -177.6541 179.2816 -1.3008 177.2797 -2.406 1.0715 -178.6142 -179.8075 0.779 -0.066 -179.4795 179.8562 0.0145 0.1156 -179.7262 156.4573 -86.9314 37.0471 -81.864 34.7472 158.7258 40.2536 156.8649 -79.1566 94.2779 -146.5523 -21.0262 -25.1192 94.0506 -140.4233 -145.7965 -26.6267 98.8994 83.8471 -31.9393 -155.5223 -37.8575 -153.6439 82.7731 -157.0911 87.1225 -36.4605 -58.4714 -174.3823 65.7456 -176.418 67.6711 -52.201 57.0598 -58.8511 -178.7232 -179.8983 -0.1656 -0.228 179.5047 -0.4448 179.3848 179.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.10350639999984 AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746954 0.000000 2.988618 4.804244 0.000000 3.546784 7.477468 3.088361 0.000000 4.310766 5.221597 2.798754 4.743638 0.000000 4.169844 5.407817 4.128908 5.062817 6.773020 0.000000 5.812558 2.718602 6.101076 8.423498 7.443729 4.615211 0.000000 2.674367 3.635547 2.342606 4.373092 4.609972 2.338414 4.077374 0.000000 4.496207 3.610975 4.664799 6.546621 6.729583 2.297046 2.318165 2.386087 0.000000 2.331000 6.327708 2.381184 1.423885 3.763527 4.867499 7.532503 3.622636 5.899753 0.000000 2.356008 4.774621 1.434000 2.969270 4.069299 2.853822 5.508626 1.432663 3.723594 2.358989 0.000000 1.359777 5.434986 2.369843 2.394449 4.366707 3.589270 6.266419 2.466970 4.547905 1.508463 1.516525 0.000000 2.936493 5.714480 1.441471 2.401936 2.389032 5.184798 7.260094 3.481481 5.865561 1.524881 2.342774 2.375626 0.000000 3.127472 5.297315 2.394833 3.710395 1.416802 6.147067 7.304869 4.086550 6.340700 2.543185 3.353059 3.223126 1.522787 0.000000 3.638718 4.175243 3.614821 5.203791 6.014655 1.233070 3.623034 1.418862 1.403953 4.689299 2.486800 3.367632 4.771088 5.488020 0.000000 2.931017 2.346233 2.688073 5.222166 4.102246 3.577881 3.550246 1.392153 2.715637 4.199983 2.430314 3.243447 3.732265 3.814512 2.433111 0.000000 3.948363 1.345262 3.984007 6.523830 5.105695 4.063188 2.356472 2.395718 2.393458 5.493877 3.675700 4.439692 5.041858 4.966052 2.830348 1.331312 0.000000 4.724387 2.396540 4.922919 7.202489 6.465715 3.598554 1.226208 2.851405 1.388184 6.337692 4.283123 5.079590 6.089700 6.242817 2.497754 2.439162 1.470710 0.000000 2.521470 6.798496 3.303512 2.048652 4.020470 5.743224 8.154289 4.450186 6.657823 1.093352 3.329768 2.189312 2.199114 2.659009 5.525754 4.856485 6.090364 7.001255 0.000000 3.272968 5.611426 2.043306 2.879913 4.828615 2.525246 5.996914 2.075084 3.971794 2.812407 1.096467 2.155869 2.924180 4.191833 2.608844 3.292719 4.427973 4.787090 3.868545 0.000000 1.994274 6.127855 3.306660 2.590410 5.450206 3.327814 6.558930 2.963156 4.652140 2.204658 2.183288 1.093597 3.351759 4.281118 3.433983 3.962463 5.030475 5.403369 2.734896 2.409999 0.000000 4.000678 6.568186 2.048159 2.483260 2.593050 5.834857 8.117302 4.314206 6.675637 2.188513 3.100985 3.279148 1.095941 2.156747 5.535175 4.621626 5.918275 6.946890 2.795388 3.385084 4.128834 0.000000 3.647548 6.226533 3.356062 3.882224 2.040763 7.018585 8.283735 5.057680 7.318494 2.814158 4.219948 3.786023 2.167430 1.094065 6.431113 4.830781 5.957553 7.234269 2.528216 4.997971 4.747194 2.536726 0.000000 2.519641 4.511183 2.662373 4.197966 2.040644 5.862997 6.561001 3.699770 5.775534 2.841329 3.286560 3.049335 2.191585 1.093254 5.076900 3.216485 4.251656 5.554456 2.883443 4.292289 4.094340 3.084467 1.773482 0.000000 3.870677 7.322157 2.771439 0.971848 4.809917 4.573506 8.119177 4.051652 6.163307 1.966453 2.643110 2.579265 2.495526 3.980003 4.790048 5.013433 6.300355 6.893810 2.854917 2.261977 2.776197 2.447906 4.353729 4.492517 0.000000 2.825669 2.579925 2.348942 5.005871 3.098155 4.456168 4.430915 2.127048 3.796813 3.849009 2.606866 3.239099 3.135105 2.898132 3.401893 1.081247 2.079727 3.417634 4.395126 3.596081 4.163105 4.021804 3.917287 2.290725 4.902091 0.000000 5.323883 4.435368 5.565218 7.241520 7.727842 2.496453 2.545911 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0.000000 2.568303 4.979511 2.756963 4.232980 2.138183 6.108583 7.157546 3.972736 6.166919 2.820295 3.428955 3.103084 2.185077 1.110130 5.395175 3.565723 4.721115 6.039271 2.801887 4.440672 4.134678 3.094451 1.799262 0.000000 4.175636 7.742364 3.005667 0.991832 4.946392 4.683131 8.490303 4.387327 6.408286 2.035689 2.947312 2.812629 2.583170 4.065023 5.027684 5.383645 6.684670 7.249166 2.877210 2.619785 3.021480 2.414666 4.369512 4.588472 0.000000 2.465308 2.650713 2.665168 5.179448 3.607536 4.483377 4.583993 2.126340 3.819323 3.902400 2.661135 3.094413 3.427356 3.255688 3.429131 1.089667 2.149898 3.484575 4.362931 3.701822 3.962649 4.405746 4.264589 2.573645 5.264913 0.000000 5.761447 4.509299 5.468460 7.356845 7.787474 2.534359 2.533197 3.287362 1.025796 6.864314 4.512669 5.538662 6.833372 7.536325 2.058219 3.756524 3.324989 2.091856 7.704385 4.414545 5.565853 7.487596 8.579703 7.167176 7.025815 4.844885 0.000000 4.375097 5.075402 2.415913 5.082643 0.992470 6.048912 6.995782 4.145055 6.050616 4.037953 3.760081 4.367024 2.586684 2.005571 5.366071 3.804235 4.782184 5.944270 4.519471 4.531383 5.454813 2.888600 2.875092 2.456751 4.955974 3.100690 6.981977 0.000000 0.6691637 0.2677351 0.2211604 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= 195 195 195 195 195 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 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= 8256 NPrTT= 43186 LenC2= 7363 LenP2D= 24543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.81D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1032.70083934427 -1032.29736580740 0.403473536868 -1032.79198649170 -0.494620684298 -1033.03990109658 -0.247914604875 -1033.04672616137 -0.006825064792 -1033.05054071841 -0.003814557040 -1033.05130990826 -0.000769189856 -1033.05142202538 -0.000112117119 -1033.05144010018 -0.000018074799 -1033.05144321551 -0.000003115323 -1033.05155886067 -0.000115645162 -1033.05155905163 -0.000000190968 -1033.05155907918 -0.000000027542 -1033.05155915725 -0.000000078071 -1033.05155918521 -0.000000027957 -1033.05155918606 -0.000000000854 -1033.05155918618 -0.000000000121 -1033.05155918623 -0.000000000046 -1033.05155919 18 1.030218490283e+03 -5.358992648018e+03 1.829692889250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33044045e+00 8.80158813e-01 -1.03681213e-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 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029659353 -0.042268877 0.051697019 0.006428672 -0.032229857 0.005505069 0.014878398 -0.009105950 -0.021020783 -0.024015895 0.021568879 0.008159080 -0.012675686 -0.028262669 -0.013216616 -0.014959359 0.036082776 -0.006254156 0.051862560 -0.002504899 0.004573203 0.030580722 -0.008277846 -0.000298374 -0.012099144 0.002508081 -0.001333823 -0.009124630 -0.004448668 -0.006553481 0.002857575 0.020766825 -0.014442857 -0.014542270 0.036033968 -0.016856262 -0.018640668 -0.018703080 0.019012302 -0.004856658 0.004832311 0.006227953 0.003409265 -0.017327104 0.001037670 -0.025927147 -0.006605253 0.002294921 0.016822608 0.031893216 -0.003741675 -0.026402732 -0.021918125 0.001039856 -0.002379181 0.001610980 0.003165110 0.007307174 0.010520022 0.000086099 -0.003232159 0.007025764 -0.000981909 -0.006648260 -0.000673543 -0.000419651 -0.005812492 -0.002262593 0.000707582 0.005336207 0.007998937 0.012224903 0.003134300 0.006836984 -0.016832581 -0.007057889 -0.000634797 -0.001121593 0.003118307 0.007236784 -0.000848771 0.012979029 0.000307732 -0.011808236 0.051862560 0.016715042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.08416398345 -1033.08427261004 -0.000108626583 -1033.08426692169 0.000005688351 -1033.08427402414 -0.000007102457 -1033.08444627628 -0.000172252137 -1033.08444585977 0.000000416512 -1033.08444657659 -0.000000716824 -1033.08444671526 -0.000000138667 -1033.08444676489 -0.000000049636 -1033.08444676525 -0.000000000351 -1033.08444676533 -0.000000000086 -1033.08444676536 -0.000000000028 -1033.08444676533 0.000000000026 -1033.08444677 13 1.028691254032e+03 -5.278965614220e+03 1.790886051937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.303999 -24.297791 -18.820111 -18.810764 -18.783428 -18.778930 -18.775899 -14.109394 -14.083732 -10.081268 -10.049835 -10.043769 -10.028457 -10.023509 -10.009565 -10.000806 -9.997156 -9.974446 -1.136381 -1.118708 -1.024921 -1.002426 -0.986739 -0.976615 -0.948728 -0.930839 -0.885528 -0.772021 -0.757840 -0.733310 -0.667286 -0.665938 -0.626909 -0.598253 -0.588884 -0.562061 -0.547437 -0.524198 -0.507901 -0.497157 -0.484030 -0.478882 -0.464628 -0.458483 -0.449140 -0.438248 -0.431275 -0.426204 -0.412824 -0.403976 -0.402642 -0.391882 -0.383162 -0.376123 -0.367723 -0.351966 -0.346848 -0.342410 -0.335541 -0.317068 -0.301043 -0.280195 -0.274827 -0.271715 -0.264378 -0.243787 -0.238582 -0.235103 -0.105076 -0.067426 -0.045620 -0.008258 0.005989 0.012272 0.029104 0.034221 0.049294 0.056621 0.068455 0.075652 0.087491 0.091556 0.099077 0.108373 0.113541 0.117712 0.124313 0.136437 0.150257 0.163349 0.170180 0.182659 0.187668 0.190547 0.204801 0.214175 0.227381 0.232435 0.247680 0.260248 0.270458 0.278764 0.279816 0.289936 0.304780 0.309649 0.317393 0.321175 0.324472 0.335859 0.343519 0.349678 0.361320 0.371351 0.383728 0.390273 0.399958 0.406585 0.417588 0.436257 0.438350 0.460744 0.472147 0.485268 0.504881 0.515050 0.522303 0.531325 0.563233 0.595284 0.607781 0.624364 0.654033 0.675345 0.681638 0.706098 0.732452 0.743215 0.752016 0.757352 0.766737 0.775236 0.784706 0.815241 0.836561 0.846017 0.846799 0.867422 0.887068 0.888291 0.899151 0.928419 0.934026 0.945827 0.954620 0.965027 0.977546 1.000722 1.005980 1.036442 1.039760 1.058010 1.067816 1.087109 1.108505 1.130386 1.142574 1.151513 1.173169 1.189136 1.241674 1.275722 1.332636 1.378610 1.469511 1.626724 1.648623 1.680088 1.705587 1.758375 1.911355 1.945955 22.243921 22.344600 22.377583 22.458105 22.489323 22.508864 22.566502 22.588727 22.635029 31.420697 31.437165 41.458360 41.478757 41.506941 41.523074 41.529704 52.950977 52.966959 37.167594 37.168403 29.117220 29.117946 29.117434 29.118736 29.117169 22.044808 22.043751 15.958697 15.956960 15.958841 15.957923 15.955791 15.958345 15.954483 15.957808 15.958701 3.653323 3.623458 2.225726 2.350165 2.582478 2.577097 2.518376 2.322148 2.203298 1.899359 1.923614 1.860884 1.752292 1.713480 1.875633 1.914416 1.622756 1.553399 1.879399 1.597537 1.691349 1.675034 1.711757 1.830825 2.050568 1.496563 1.907564 1.770579 1.618347 1.764136 2.059737 1.695341 2.375022 2.547014 1.633198 1.918497 2.495520 3.021849 2.584189 2.488325 2.112512 2.330140 2.225729 2.283657 2.189709 2.338919 2.339288 2.434366 2.279222 2.197220 1.996733 2.299367 2.414421 1.968122 2.623217 1.689014 2.296711 1.856150 1.909876 2.065513 1.764999 2.003298 1.583305 1.697050 1.771533 2.631129 2.002205 1.708856 1.857734 1.855698 2.019226 1.823316 1.685376 1.848445 1.745661 1.681869 1.961626 1.671259 1.894943 2.534503 1.860581 1.663204 1.947764 1.785260 2.079097 2.061894 1.829635 1.963369 1.970767 1.900990 1.887171 2.169320 2.160318 1.947867 1.947276 2.085927 1.724822 1.862285 2.217216 1.885909 1.856607 2.014506 3.153514 1.921612 1.890567 3.202389 2.567755 2.519556 2.117111 2.199383 2.123430 2.300676 2.518733 2.303432 2.443186 2.429963 2.622712 2.747707 2.635975 2.694420 2.660587 2.808257 2.775233 2.768860 2.675824 2.920955 2.589623 2.889278 2.834935 3.003342 3.004773 2.913901 2.951062 3.037413 3.043129 2.917496 3.157087 2.995046 2.909228 3.026764 3.006474 3.010391 2.872600 2.884440 2.930467 2.885869 3.163377 2.970933 2.947455 3.103715 3.077041 3.121470 3.048070 3.145658 3.444562 3.626885 3.655362 4.876249 4.946299 5.172045 4.924863 5.371046 6.372884 6.308735 57.403571 57.403043 57.409072 57.410949 57.392238 57.397767 57.385276 57.375046 57.400570 80.074986 80.074989 105.851781 105.846522 105.844992 105.843490 105.842811 135.437188 135.434411 1.028691254032D+03 PT2194.800S Sun Jul 2 02:25:12 2017 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 F F O O O O O N N C C C C C C C C C H H H H H H H H H H -0.160063 -0.135592 -0.254560 -0.411556 -0.409300 -0.230305 -0.196025 -0.159755 -0.385152 -0.195311 -0.178048 -0.065764 -0.159270 -0.380815 0.213603 -0.141741 0.155821 0.086261 0.297767 0.299064 0.288570 0.298151 0.237967 0.217203 0.362128 0.280649 0.372366 0.353706 0.00000 -18.77893 -18.77590 -14.10939 -14.08373 -10.08127 -10.04983 -10.04377 -10.02846 -10.02351 -10.00956 -10.00081 -9.99716 -9.97445 -1.13638 -1.11871 -1.02492 -1.00243 -0.98674 -0.97661 -0.94873 -0.93084 -0.88553 -0.77202 -0.75784 -0.73331 -0.66729 -0.66594 -0.62691 -0.59825 -0.58888 -0.56206 -0.54744 -0.52420 -0.50790 -0.49716 -0.48403 -0.47888 -0.46463 -0.45848 -0.44914 -0.43825 -0.43128 -0.42620 -0.41282 -0.40398 -0.40264 -0.39188 -0.38316 -0.37612 -0.36772 -0.35197 -0.34685 -0.34241 -0.33554 -0.31707 -0.30104 -0.28019 -0.27483 -0.27171 -0.26438 -0.24379 -0.23858 -0.23510 -0.10508 -0.06743 -0.04562 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86134 1.02249 0.93111 1.38243 1.26610 1.26046 0.49070 0.42832 0.43746 1.13100 0.86129 1.02965 0.91574 1.40437 1.13889 1.37017 0.47416 0.35536 0.47777 1.13243 0.85928 0.94681 0.92911 1.01538 1.15886 1.22021 0.24470 0.36570 0.41049 1.13237 0.85942 0.94848 0.91476 1.24051 1.12166 1.07082 0.47909 0.37806 0.28501 1.13236 0.85947 0.94869 0.90424 1.13025 1.18497 1.12020 0.33533 0.45258 0.35689 1.13252 0.85918 0.97402 0.86022 1.27234 1.03936 1.06855 0.42153 0.25441 0.37358 1.13256 0.85911 0.98048 0.85848 1.03894 1.27024 1.05512 0.21217 0.42586 0.37448 1.15915 0.83109 0.82408 0.69928 0.96172 0.99607 1.14400 0.09296 0.09121 0.38040 1.15920 0.83106 0.83173 0.73055 0.97389 1.01179 1.12917 0.12786 0.18877 0.42596 1.17443 0.81406 0.74641 0.56078 0.86710 0.77739 0.91430 0.10678 0.04155 0.16281 1.17443 0.81405 0.74899 0.56359 0.77035 0.88213 0.88959 -0.01038 0.14642 0.11774 1.17458 0.81388 0.76671 0.55428 0.87813 0.83501 0.78340 0.02886 0.14859 0.06418 1.17449 0.81396 0.75039 0.56350 0.73482 0.91206 0.89294 0.06602 0.06558 0.16549 1.17439 0.81422 0.74404 0.60986 0.96761 0.80026 0.82673 0.24382 0.06695 0.08888 1.17444 0.81439 0.79350 0.11333 0.84788 0.85803 0.80143 0.14256 0.06930 0.14218 1.17433 0.81416 0.76523 0.45376 0.96876 0.84160 0.79874 0.03864 0.08241 0.19737 1.17433 0.81411 0.76240 0.35178 0.93132 0.72855 0.88024 -0.03972 0.04441 0.18523 1.17450 0.81412 0.79222 0.22704 0.89005 0.83686 0.77892 0.06286 0.13843 0.16648 0.51220 0.20250 0.50551 0.20917 0.50959 0.20905 0.51143 0.21556 0.51287 0.25672 0.51184 0.27699 0.48517 0.15369 0.50354 0.20127 0.47889 0.14796 0.48268 0.16005 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 F F O O O O O N N C C C C C C C C C H H H H H H H H H H -0.211406 -0.158398 -0.282966 -0.430175 -0.424970 -0.255726 -0.207434 -0.179964 -0.409969 -0.165615 -0.096913 -0.047626 -0.139263 -0.336769 0.242960 -0.135002 0.167377 0.118526 0.285306 0.285322 0.281367 0.273006 0.230407 0.211165 0.361143 0.295189 0.373155 0.357274 0.00000 -1.58512184e+00 8.90354720e-01 -3.23705825e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0290 2.2631 -0.0823 4.6218 -121.5561 -117.0689 -104.8564 4.2049 -3.6012 -0.8530 -7.0623 -2.5751 9.6374 4.2049 -3.6012 -0.8530 -82.3991 13.2874 -2.2218 24.8630 44.7463 -11.2757 2.5012 3.6075 12.1910 26.3258 -4743.6171 -1572.5024 -478.6196 217.4398 -52.4879 -129.7101 32.5890 11.2519 44.5415 -1022.4144 -718.4567 -302.5906 -78.0360 -18.9303 -39.1386 0 -1033.0844468 3.447E-9 1.014E-4 -5.2506559,-1.9144898,7.1651457,3.1262105,-2.6773821,-0.6341611 C01 [X(C9H10F2N2O5)] -1.5851218 0.8903547 -0.0323706 @ -0.000003157 0.000030506 -0.000007796 0.000036896 -0.000241938 0.000101588 -0.000146375 -0.000064478 -0.000099407 0.000031972 0.000153299 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AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000125745 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10F2N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.10350639999984 0 1 AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25636.inp" -scrdir="/scratch/" chk=000125745-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 000125745 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 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000415 0.000112 0.074261 0.023343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.852775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.3038227117 200 472 200 68 68 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 0 254.10350639999984 AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678706 0.000000 3.077973 5.068088 0.000000 3.696642 7.724354 3.262840 0.000000 4.434129 5.729356 2.861267 4.937001 0.000000 4.633027 5.513353 3.933970 5.110039 6.706403 0.000000 6.145004 2.880616 6.241121 8.669849 7.809992 4.686722 0.000000 2.833167 3.678914 2.403466 4.549283 4.775407 2.360315 4.139419 0.000000 4.856578 3.675198 4.610974 6.679790 6.835223 2.343179 2.345192 2.367304 0.000000 2.448126 6.505851 2.435783 1.464411 3.874547 4.958058 7.794621 3.744632 6.048921 0.000000 2.465153 4.878597 1.479880 3.114919 4.192032 2.785125 5.601503 1.463502 3.705310 2.423169 0.000000 1.465825 5.467303 2.410411 2.467555 4.483960 3.827162 6.482891 2.557979 4.732034 1.546280 1.545555 0.000000 3.046635 6.041912 1.508523 2.518710 2.463210 5.133881 7.541559 3.625933 5.958623 1.548021 2.438670 2.434090 0.000000 3.266139 5.735646 2.461203 3.825436 1.460418 6.227686 7.752450 4.298514 6.571686 2.609096 3.486308 3.334178 1.536069 0.000000 4.023866 4.253122 3.531800 5.332091 6.072817 1.260249 3.670627 1.426518 1.399718 4.825516 2.464237 3.573238 4.831135 5.666040 0.000000 2.863985 2.388559 2.895142 5.416220 4.450957 3.626916 3.664485 1.397991 2.730757 4.317509 2.491017 3.235574 3.976745 4.135538 2.468889 0.000000 4.007042 1.391855 4.176753 6.746954 5.502414 4.121579 2.444481 2.409389 2.393670 5.671595 3.748537 4.508895 5.319058 5.361065 2.861334 1.366221 0.000000 4.995417 2.442687 5.017592 7.421145 6.736093 3.696983 1.255889 2.885638 1.432712 6.547655 4.348239 5.254901 6.310373 6.595459 2.557971 2.487593 1.467941 0.000000 2.575302 6.934834 3.358018 2.050230 4.149232 5.911726 8.456579 4.564136 6.858506 1.100608 3.381276 2.198028 2.226302 2.727729 5.709183 4.932783 6.252273 7.235261 0.000000 3.385134 5.704006 2.137297 3.046771 4.985629 2.207679 5.962262 2.055391 3.804120 2.887526 1.107085 2.180014 3.051154 4.341167 2.417933 3.349103 4.455744 4.751118 3.932632 0.000000 2.079211 6.089403 3.372230 2.622888 5.572551 3.736701 6.757716 3.065098 4.892799 2.226480 2.233150 1.100248 3.411975 4.385659 3.724704 3.913669 5.050821 5.577808 2.712247 2.448321 0.000000 4.118996 6.953935 2.109205 2.587446 2.690734 5.630947 8.345392 4.429295 6.674506 2.205057 3.174953 3.327195 1.105367 2.169616 5.494310 4.893629 6.207095 7.120991 2.845072 3.495117 4.176798 0.000000 3.886354 6.709211 3.426798 3.987599 2.050761 7.159763 8.810272 5.312056 7.620172 2.929200 4.384226 3.966307 2.175249 1.103603 6.670861 5.177608 6.400000 7.654965 2.693549 5.164048 4.917229 2.497063 0.000000 2.568303 4.979511 2.756963 4.232980 2.138183 6.108583 7.157546 3.972735 6.166918 2.820295 3.428955 3.103085 2.185078 1.110130 5.395175 3.565723 4.721115 6.039271 2.801888 4.440672 4.134678 3.094452 1.799262 0.000000 4.175635 7.742364 3.005667 0.991832 4.946392 4.683132 8.490304 4.387326 6.408286 2.035689 2.947312 2.812628 2.583170 4.065023 5.027684 5.383645 6.684670 7.249165 2.877210 2.619785 3.021480 2.414666 4.369512 4.588472 0.000000 2.465308 2.650714 2.665168 5.179447 3.607537 4.483376 4.583994 2.126340 3.819322 3.902399 2.661134 3.094412 3.427356 3.255688 3.429130 1.089667 2.149898 3.484574 4.362931 3.701822 3.962649 4.405747 4.264588 2.573645 5.264912 0.000000 5.761447 4.509299 5.468460 7.356845 7.787473 2.534359 2.533197 3.287362 1.025796 6.864314 4.512668 5.538662 6.833372 7.536324 2.058218 3.756523 3.324989 2.091856 7.704384 4.414544 5.565853 7.487596 8.579703 7.167175 7.025814 4.844885 0.000000 4.375097 5.075402 2.415912 5.082643 0.992470 6.048912 6.995782 4.145055 6.050616 4.037953 3.760081 4.367025 2.586684 2.005571 5.366071 3.804235 4.782185 5.944270 4.519471 4.531383 5.454813 2.888601 2.875092 2.456751 4.955973 3.100690 6.981977 0.000000 C9H10F2N2O5 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 0 254.10350639999984 AuxInfo=1/0/N:16,14,17,13,12,10,18,11,15,2,1,9,8,5,4,7,6,3/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:28FFOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s3s8;s1s10s11;s3s10;s5s13;s6s8s9;s8;s2s16;s7s9s17;s10;s11;s12;s13;s14;s14;s4;s16;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6691636 0.2677351 0.2211604 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= 8256 NPrTT= 43186 LenC2= 7363 LenP2D= 24543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.81D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1032.73519216831 -1032.19707734114 0.538114827176 -1032.73900700275 -0.541929661613 -1033.07625859974 -0.337251596988 -1033.07824773756 -0.001989137819 -1033.08354480948 -0.005297071922 -1033.08423582406 -0.000691014579 -1033.08436869988 -0.000132875820 -1033.08439384445 -0.000025144574 -1033.08439819986 -0.000004355407 -1033.08441876485 -0.000020564989 -1033.08441860504 0.000000159809 -1033.08441914276 -0.000000537719 -1033.08441915253 -0.000000009769 -1033.08441923037 -0.000000077847 -1033.08441923359 -0.000000003213 -1033.08441923393 -0.000000000343 -1033.08441923396 -0.000000000025 -1033.08441923395 0.000000000007 -1033.08441923 19 1.028691471294e+03 -5.278965853015e+03 1.790886139776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083709. 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= 20100 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= 1.03D-14 1.15D-09 XBig12= 3.54D+02 1.28D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 2.11D+02 2.61D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 8.34D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 9.10D-04 3.72D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 5.33D-07 5.71D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 3.17D-11 7.21D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 4.80D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.209 -8.356 128.234 0.825 8.673 81.737 320.557 -43.732 246.570 -3.246 29.390 138.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1767.800S Sun Jul 2 02:33:06 2017 -24.30400 -24.29777 -18.82010 -18.81077 -18.78343 -18.77893 -18.77590 -14.10939 -14.08374 -10.08127 -10.04984 -10.04377 -10.02845 -10.02351 -10.00957 -10.00080 -9.99715 -9.97444 -1.13638 -1.11870 -1.02492 -1.00242 -0.98674 -0.97661 -0.94873 -0.93084 -0.88553 -0.77202 -0.75784 -0.73331 -0.66729 -0.66594 -0.62691 -0.59825 -0.58888 -0.56206 -0.54744 -0.52420 -0.50790 -0.49715 -0.48403 -0.47888 -0.46463 -0.45848 -0.44914 -0.43825 -0.43127 -0.42620 -0.41282 -0.40398 -0.40264 -0.39188 -0.38316 -0.37612 -0.36772 -0.35197 -0.34684 -0.34240 -0.33554 -0.31706 -0.30104 -0.28019 -0.27483 -0.27171 -0.26437 -0.24379 -0.23858 -0.23510 -0.10508 -0.06743 -0.04561 -0.00825 0.00599 0.01227 0.02911 0.03423 0.04930 0.05664 0.06846 0.07566 0.08750 0.09156 0.09908 0.10838 0.11355 0.11771 0.12431 0.13645 0.15026 0.16335 0.17019 0.18267 0.18768 0.19056 0.20480 0.21420 0.22739 0.23244 0.24770 0.26025 0.27048 0.27876 0.27984 0.28994 0.30479 0.30966 0.31741 0.32119 0.32447 0.33588 0.34356 0.34972 0.36135 0.37141 0.38373 0.39028 0.39996 0.40662 0.41760 0.43628 0.43835 0.46075 0.47218 0.48527 0.50489 0.51505 0.52233 0.53132 0.56323 0.59530 0.60778 0.62437 0.65404 0.67534 0.68165 0.70610 0.73246 0.74322 0.75200 0.75734 0.76674 0.77523 0.78470 0.81525 0.83656 0.84601 0.84681 0.86742 0.88707 0.88829 0.89916 0.92843 0.93402 0.94584 0.95463 0.96503 0.97756 1.00071 1.00598 1.03644 1.03975 1.05802 1.06782 1.08713 1.10851 1.13040 1.14258 1.15152 1.17317 1.18913 1.24170 1.27571 1.33266 1.37862 1.46951 1.62673 1.64863 1.68008 1.70558 1.75840 1.91135 1.94597 22.24392 22.34460 22.37759 22.45811 22.48932 22.50887 22.56651 22.58873 22.63503 31.42069 31.43717 41.45836 41.47876 41.50694 41.52308 41.52971 52.95099 52.96696 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 F F O O O O O N N C C C C C C C C C H H H H H H H H H H -0.211485 -0.158401 -0.283100 -0.430179 -0.424985 -0.255739 -0.207422 -0.179979 -0.409990 -0.165833 -0.096853 -0.047450 -0.138881 -0.336748 0.243039 -0.135011 0.167353 0.118511 0.285324 0.285293 0.281344 0.272955 0.230376 0.211105 0.361145 0.295182 0.373162 0.357267 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 17 18 F F O O O O O N N C C C C C C C C C -0.211485 -0.158401 -0.283100 -0.069034 -0.067718 -0.255739 -0.207422 -0.179979 -0.036828 0.119491 0.188440 0.233894 0.134074 0.104733 0.243039 0.160171 0.167353 0.118511 0.00000 1.57734803e+00 -9.03496327e-01 4.65302420e-02 1.73209499e+02 -8.35636007e+00 1.28234468e+02 8.25175768e-01 8.67316086e+00 8.17370780e+01 -12.7094 0.0003 0.0004 0.0009 3.9743 5.0186 26.1583 35.2022 52.3875 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 25.6953 35.0910 52.3668 76.4248 98.9383 110.2184 142.3132 155.8097 171.9292 210.5950 240.7444 254.6260 274.0247 287.3955 300.5993 339.2317 365.7898 375.6930 384.2056 428.7984 441.3461 457.3375 485.4206 524.2216 573.7254 621.7967 686.3078 698.5861 711.6615 721.8337 742.3437 770.6246 779.7900 797.8223 831.1912 869.1417 911.1406 928.9947 952.3570 972.2563 981.4314 998.4058 1036.4087 1071.5607 1074.1745 1114.8237 1131.8329 1174.1019 1187.6005 1202.2754 1212.0303 1261.4453 1263.3983 1279.8325 1297.2270 1309.4402 1313.4645 1324.3212 1342.7727 1364.0239 1367.3688 1373.4854 1382.7525 1431.0151 1466.2304 1632.2426 1649.7088 1676.2082 2974.5342 3010.2467 3038.7392 3076.4135 3093.7816 3109.6703 3220.5997 3520.4593 3543.5682 3551.1289 7.7368 7.6988 8.9023 8.7774 3.4901 12.2461 7.0594 7.4848 8.8500 6.3399 5.8354 1.5747 2.8263 13.0399 5.2453 7.1984 4.3071 4.9882 6.9457 1.7947 2.2758 8.7106 5.4666 3.3081 6.8969 6.1192 2.3641 5.0954 7.9530 5.9916 8.1299 3.3684 2.9318 3.8974 4.2770 1.3930 3.2450 3.0846 5.1251 2.8556 3.2752 3.1805 4.2717 2.6747 2.1362 3.7123 5.3012 1.1918 1.6305 1.5514 3.4108 1.4998 1.4711 1.5854 1.2989 1.4633 1.4209 2.8625 1.1898 1.2495 1.9556 1.9618 1.2677 2.0314 1.0871 6.1960 12.4687 6.6631 1.0664 1.0841 1.0859 1.0976 1.0876 1.0900 1.0936 1.0771 1.0658 1.0667 0.0030 0.0056 0.0144 0.0302 0.0201 0.0877 0.0842 0.1071 0.1541 0.1657 0.1993 0.0602 0.1250 0.6346 0.2793 0.4881 0.3395 0.4148 0.6041 0.1944 0.2612 1.0734 0.7589 0.5356 1.3376 1.3939 0.6561 1.4651 2.3732 1.8394 2.6396 1.1786 1.0504 1.4616 1.7410 0.6200 1.5872 1.5685 2.7387 1.5904 1.8587 1.8680 2.7034 1.8095 1.4522 2.7184 4.0012 0.9679 1.3549 1.3212 2.9521 1.4061 1.3835 1.5300 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