Gaussian 09 GINC-KIMIK2020 CBGUSER 000074433 EM64L-G09RevD.01 6-Jun-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 243.09580959999988 0 1 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28625.inp" -scrdir="/scratch/" chk=000074433.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 000074433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 23 8 8 17 10 10 12 14 13 13 15 16 17 18 19 20 15 21 22 1.3661 1.3659 1.3648 1.3592 0.981 1.2537 1.2537 1.2234 1.4222 1.3949 1.4948 1.3949 1.3948 1.3949 1.3949 1.4913 1.5147 1.0911 1.1027 1.0878 1.3949 1.0869 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 10 10 12 8 8 9 13 13 15 9 9 9 17 17 18 10 10 11 9 9 15 11 11 14 1 1 1 2 2 3 4 4 7 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 23 6 10 10 12 14 14 9 13 13 15 16 16 17 18 19 18 19 19 11 20 20 15 21 21 14 22 22 2 3 11 3 11 11 7 12 12 111.8522 122.2105 118.8979 118.8916 121.3575 119.9954 118.6471 120.9413 119.0546 120.0041 119.9991 119.984 120.017 113.3685 116.7643 106.1204 114.0512 103.5429 100.8023 120.0005 121.6909 118.3085 120.0009 121.0569 118.9418 120.0 121.0702 118.9298 105.098 105.5558 113.6255 105.5594 113.5948 112.6312 122.9773 111.7482 125.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 6 6 12 12 14 14 10 10 10 14 14 14 10 10 12 12 8 8 9 9 15 15 16 16 13 13 16 16 13 13 13 15 15 15 9 9 18 18 19 19 9 9 21 21 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 7 12 9 13 9 13 8 13 8 13 17 18 19 17 18 19 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 1 2 3 1 2 3 4 7 4 7 4 7 11 22 11 22 0.0199 179.9575 -179.9963 -0.0095 -0.017 179.9698 -0.0414 179.972 179.9928 0.0061 90.0357 -45.6211 -156.9837 -89.998 134.3452 22.9826 -0.0053 -179.771 -179.9721 0.2622 -179.993 0.0125 -0.0061 179.9994 0.0053 -180.0 -179.9741 0.0206 -0.0046 179.947 179.9749 -0.0735 179.9904 -59.9242 60.0242 0.011 120.0964 -119.9552 177.8839 -2.1801 -45.2264 134.7095 63.3524 -116.7116 0.0046 -179.9481 179.7752 -0.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5775 LenP2D= 19662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.82D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00060 0.00222 0.00764 0.01605 0.01667 0.02033 0.02053 0.02137 0.02157 0.02173 0.02242 0.02284 0.03244 0.04541 0.05211 0.06172 0.10051 0.10158 0.10706 0.11393 0.13960 0.15599 0.15952 0.15995 0.16037 0.21877 0.22295 0.22850 0.23975 0.24344 0.24818 0.24973 0.25165 0.25224 0.25324 0.26551 0.28525 0.30215 0.30802 0.33248 0.33672 0.34558 0.35164 0.35185 0.35304 0.35985 0.40196 0.42124 0.44326 0.45276 0.46248 0.46473 0.48740 0.49509 0.51173 0.51814 0.52360 0.53274 0.67957 0.78920 0.81393 0.92323 RFO step: Lambda=-8.60063985D-10. 1 2 0.00006940 0.00000000 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67585 2.66348 2.69115 2.63779 1.88131 2.43184 2.43954 2.35591 2.81972 2.69035 2.86344 2.68001 2.66460 2.65571 2.67205 2.84278 2.88741 2.08417 2.08803 2.06551 2.65931 2.06877 2.06755 1.91198 2.15904 2.05561 2.06818 2.18369 2.03159 2.06741 2.13238 2.01487 2.13576 2.09590 2.09777 2.08900 1.97585 1.95215 1.92091 1.86334 1.87589 1.87082 2.08309 2.07782 2.12222 2.13520 2.06931 2.07866 2.08473 2.09873 2.09959 1.86963 1.84485 1.95830 1.85390 1.97056 1.95821 2.14742 1.91257 2.22301 -0.03500 3.12656 -2.86511 0.29648 0.30411 -2.81749 0.05477 -3.10820 -3.12168 -0.00147 1.08405 -1.02192 -3.09954 -2.02204 2.15518 0.07756 0.01281 -3.12201 3.12197 -0.01285 3.11312 -0.03947 -0.00844 3.12216 0.00736 -3.12295 -3.09961 0.05326 0.00351 3.12780 3.11066 -0.04824 -2.51882 -0.40394 1.69035 0.65725 2.77214 -1.41676 -3.13330 0.02935 -0.97769 2.18496 1.02484 -2.09569 -0.01404 -3.13832 3.12074 -0.00354 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00004 0.00006 0.00000 -0.00003 -0.00005 -0.00007 0.00039 0.00041 0.00042 0.00044 0.00045 0.00046 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00001 -0.00002 -0.00004 -0.00007 -0.00042 -0.00042 -0.00044 -0.00038 -0.00038 -0.00040 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00008 0.00011 0.00000 -0.00005 -0.00009 -0.00014 -0.00003 -0.00002 -0.00003 0.00006 0.00007 0.00006 -0.00008 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00001 0.00004 -0.00001 0.00004 2.67586 2.66346 2.69117 2.63778 1.88131 2.43183 2.43954 2.35591 2.81971 2.69035 2.86343 2.68001 2.66460 2.65571 2.67205 2.84277 2.88741 2.08417 2.08803 2.06550 2.65931 2.06877 2.06755 1.91198 2.15904 2.05561 2.06818 2.18369 2.03159 2.06740 2.13238 2.01486 2.13576 2.09590 2.09777 2.08900 1.97586 1.95216 1.92092 1.86334 1.87587 1.87081 2.08309 2.07782 2.12222 2.13520 2.06931 2.07865 2.08473 2.09873 2.09960 1.86963 1.84486 1.95831 1.85389 1.97056 1.95819 2.14741 1.91255 2.22302 -0.03499 3.12657 -2.86506 0.29653 0.30415 -2.81744 0.05476 -3.10822 -3.12171 -0.00150 1.08405 -1.02193 -3.09955 -2.02202 2.15519 0.07757 0.01283 -3.12199 3.12198 -0.01284 3.11314 -0.03948 -0.00841 3.12216 0.00735 -3.12293 -3.09953 0.05337 0.00352 3.12775 3.11057 -0.04838 -2.51885 -0.40396 1.69033 0.65731 2.77221 -1.41670 -3.13339 0.02927 -0.97776 2.18490 1.02476 -2.09577 -0.01405 -3.13828 3.12073 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000232 0.000069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224289e-09 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 1 2 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 23 8 8 17 10 10 12 14 13 13 15 16 17 18 19 20 15 21 22 1.416 1.4095 1.4241 1.3959 0.9955 1.2869 1.2909 1.2467 1.4921 1.4237 1.5153 1.4182 1.41 1.4053 1.414 1.5043 1.528 1.1029 1.1049 1.093 1.4072 1.0947 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 17 5 5 6 10 10 12 8 8 9 13 13 15 9 9 9 17 17 18 10 10 11 9 9 15 11 11 14 1 1 1 2 2 3 4 4 7 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 23 6 10 10 12 14 14 9 13 13 15 16 16 17 18 19 18 19 19 11 20 20 15 21 21 14 22 22 2 3 11 3 11 11 7 12 12 109.5481 123.7037 117.7776 118.4983 125.116 116.4013 118.4537 122.1763 115.4433 122.3701 120.0861 120.1933 119.691 113.2077 111.85 110.0599 106.7614 107.4805 107.1899 119.3522 119.0503 121.5945 122.3379 118.5625 119.0984 119.4464 120.2483 120.2977 107.1217 105.7024 112.2021 106.2204 112.9046 112.1969 123.0378 109.582 127.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 23 23 5 5 6 6 12 12 14 14 10 10 10 14 14 14 10 10 12 12 8 8 9 9 15 15 16 16 13 13 16 16 13 13 13 15 15 15 9 9 18 18 19 19 9 9 21 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 17 17 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 7 12 9 13 9 13 8 13 8 13 17 18 19 17 18 19 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 1 2 3 1 2 3 4 7 4 7 4 7 11 22 11 -2.0054 179.1384 -164.1586 16.9871 17.424 -161.4303 3.1381 -178.0868 -178.859 -0.084 62.1113 -58.5519 -177.5906 -115.8541 123.4828 4.4441 0.7338 -178.8781 178.8758 -0.7361 178.3684 -2.2613 -0.4834 178.8869 0.4217 -178.932 -177.5948 3.0515 0.2014 179.2097 178.2279 -2.7638 -144.3179 -23.144 96.8501 37.6577 158.8317 -81.1742 -179.5251 1.6814 -56.0175 125.1891 58.7192 -120.0743 -0.8046 -179.8125 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-0.30496 0.25517 0.28628 -0.17810 0.02079 0.01198 0.09118 0.00851 0.07279 0.08735 0.05904 0.10461 0.05287 0.10576 0.22981 0.25107 0.25009 -0.24676 0.24648 -0.27270 -0.03387 -0.03712 0.02399 -0.02798 -0.03790 -0.00237 0.03204 0.02257 0.00440 -0.04603 -0.03923 -0.01551 -0.00660 0.00348 -0.00417 0.00061 0.00325 -0.00688 -0.00117 0.00042 0.00333 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13097 0.86126 1.02921 0.89939 1.33637 1.19063 1.40900 0.44244 0.35097 0.49599 1.13098 0.86126 1.02932 0.90523 1.40106 1.37896 1.15236 0.48034 0.47543 0.32493 1.13098 0.86126 1.02909 0.90491 1.34744 1.28580 1.30010 0.44686 0.41363 0.42110 1.13228 0.85945 0.95150 0.86933 1.03108 1.25745 1.18949 0.22400 0.49212 0.38456 1.13268 0.85886 0.98738 0.92170 1.28258 1.00782 1.02669 0.38123 0.23897 0.34249 1.13265 0.85887 0.98374 0.92902 0.90696 1.37401 1.04811 0.16619 0.42789 0.36140 1.13249 0.85919 0.97542 0.83947 1.27144 1.03128 1.09473 0.42471 0.36464 0.21918 1.15951 0.83050 0.89665 0.58862 0.98178 1.00881 0.98336 0.09137 0.14164 0.28527 1.17436 0.81387 0.76378 0.34864 0.92630 0.91957 0.75651 -0.12602 -0.14189 0.13903 1.17424 0.81379 0.76406 0.33939 0.91172 0.85601 0.86709 -0.13030 -0.03483 0.18783 1.17423 0.81401 0.75610 0.38646 0.88037 0.94099 0.83635 -0.08557 -0.22021 0.20214 1.17414 0.81405 0.72368 0.72298 0.87075 0.96493 0.89774 0.08745 0.23975 0.18157 1.17432 0.81387 0.75364 0.59286 0.92080 0.96381 0.75092 0.14366 0.16394 0.19157 1.17435 0.81398 0.75545 0.54085 0.92364 0.93685 0.77622 0.07374 0.12598 0.22909 1.17437 0.81395 0.75705 0.57842 0.94356 0.94140 0.73759 0.10346 0.15380 0.19900 1.17468 0.81374 0.81977 0.27295 0.92594 0.71160 0.72311 0.11226 0.10870 0.08165 1.17460 0.81402 0.81042 0.18716 0.81526 0.73748 0.90464 0.06853 0.18049 0.10676 0.50236 0.17129 0.51061 0.23955 0.50624 0.17928 0.51619 0.22308 0.51366 0.20617 0.47595 0.13676 1.8387 4.1876 2.2730 5.1072 -98.9720 -97.9002 -97.3975 7.7810 -1.6512 2.3608 -0.8821 0.1897 0.6924 7.7810 -1.6512 2.3608 88.1269 42.3829 4.4190 -15.4364 28.6228 -26.5702 -0.8426 -6.8447 6.1677 -4.5807 -3663.1333 -1138.8584 -342.1391 149.2538 -210.9406 34.6261 -2.3110 13.7142 -2.9035 -811.5555 -692.3038 -229.3071 -35.4210 -6.2492 -14.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.09580959999988 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273047 0.000000 2.263757 2.266263 0.000000 8.573219 8.523342 8.790856 0.000000 6.207249 4.762873 5.763846 5.447507 0.000000 7.177081 6.294067 6.692619 3.645394 2.272946 0.000000 6.935515 6.708992 7.435838 2.323827 3.987235 3.138333 0.000000 6.070020 5.045551 5.651613 4.389919 1.286874 1.290949 3.199848 0.000000 5.082589 5.095885 5.052224 3.749006 3.675701 2.888890 2.909827 2.552606 0.000000 4.799630 4.206319 4.549551 4.513903 2.381652 2.393986 3.210384 1.492131 1.423674 0.000000 2.424446 2.428995 2.431000 6.505959 4.125254 4.797983 5.029969 3.758051 2.861231 2.430200 0.000000 6.540028 6.585600 6.525644 2.390125 4.343477 2.772373 2.490223 3.090751 1.515265 2.608584 4.374663 0.000000 3.650031 2.806527 3.339724 5.864250 2.724326 3.607243 4.319706 2.454076 2.482858 1.410045 1.405342 3.899882 0.000000 4.234545 4.845981 4.456382 4.718680 4.787839 4.288603 3.892980 3.812192 1.418198 2.415305 2.436421 2.520921 2.810322 0.000000 2.860810 3.708011 3.205145 6.024423 4.985829 5.077142 4.857391 4.294860 2.475225 2.805365 1.413988 3.837290 2.442673 1.407247 0.000000 1.416000 1.409454 1.424093 7.992543 5.052532 6.108396 6.399690 4.973483 4.365013 3.812405 1.504336 5.878274 2.522788 3.812973 2.523807 0.000000 7.237478 7.142435 7.506375 1.395858 4.358845 2.883534 1.246696 3.292615 2.540746 3.228055 5.173912 1.527952 4.528759 3.585424 4.793063 6.644389 0.000000 7.218233 7.061543 6.883151 2.578003 4.337874 2.380411 3.174403 3.062680 2.180907 2.948463 4.922994 1.102894 4.288915 3.283049 4.521974 6.400405 2.126729 0.000000 6.791599 7.174079 6.894549 2.611334 5.416119 3.851075 3.159940 4.167643 2.159974 3.494307 4.832033 1.104940 4.641754 2.579953 3.987008 6.301212 2.137708 1.776957 0.000000 3.999766 2.493036 3.504925 6.559528 2.344813 3.869153 4.899057 2.611793 3.458694 2.163252 2.186132 4.769790 1.093018 3.902873 3.443893 2.759975 5.242417 5.044329 5.608237 0.000000 4.888951 5.811301 5.245153 4.676152 5.768356 4.985020 4.248075 4.708931 2.166652 3.410460 3.424671 2.689276 3.904926 1.094748 2.162689 4.684727 3.764401 3.490334 2.275789 4.997422 0.000000 2.582810 4.062965 3.244961 6.833798 6.051017 6.152980 5.742614 5.388795 3.461016 3.899428 2.180611 4.695905 3.434719 2.175066 1.094101 2.734825 5.663968 5.411586 4.643731 4.353091 2.491634 0.000000 9.123533 9.002512 9.469700 0.995549 5.754631 4.131163 2.411280 4.846231 4.495001 5.112802 7.123277 3.267378 6.422854 5.474676 6.718624 8.577470 1.967101 3.495473 3.531137 7.035392 5.466461 7.532027 0.000000 0.9281651 0.2475688 0.2164695 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5756 LenP2D= 19496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1000.09799569944 -1000.13942368080 -0.041427981360 -997.824004868567 2.315418812228 -1000.23793489054 -2.413930021969 -1000.20360172033 0.034333170204 -1000.45879024953 -0.255188529200 -1000.40572612108 0.053064128448 -1000.50726491317 -0.101538792085 -1000.53891117235 -0.031646259177 -1000.53989113642 -0.000979964074 -1000.54005767821 -0.000166541788 -1000.54009194335 -0.000034265139 -1000.54010551946 -0.000013576112 -1000.54011844089 -0.000012921433 -1000.54012656664 -0.000008125750 -1000.54002323842 0.000103328222 -1000.54002312670 0.000000111725 -1000.54002329172 -0.000000165021 -1000.54002339874 -0.000000107019 -1000.54002351423 -0.000000115489 -1000.54002352158 -0.000000007350 -1000.54002352211 -0.000000000536 -1000.54002352217 -0.000000000054 -1000.54002352218 -0.000000000011 -1000.54002352 24 9.976213272345e+02 -4.834489144447e+03 1.596301070950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23410738e-01 1.64751821e+00 8.94263387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.012778958 0.039274203 0.006989626 -0.002190112 -0.015943097 -0.041862953 -0.015492100 -0.031433529 0.030331905 0.019190299 0.001078955 0.020830558 -0.027795242 -0.039654237 -0.012223134 0.048622252 -0.004533635 0.003989894 -0.015963843 0.006301571 -0.038474363 -0.002981090 -0.004852066 -0.002671934 0.023882095 -0.000706750 0.005846253 -0.025045822 0.019682353 -0.000931490 0.001307129 0.002608056 -0.000230363 0.010065169 0.034246431 0.022236830 -0.014851797 -0.011299662 -0.004759344 -0.006624314 0.002692328 -0.000488386 -0.001789647 0.014067661 0.002136809 0.017727076 0.003834778 0.002764939 -0.005586326 -0.019318887 0.020844852 0.002288044 -0.006854751 -0.006591674 0.000585262 0.009513843 0.002119200 0.003345746 -0.006399032 -0.000864234 0.004466015 0.002673533 0.001422937 -0.004959786 0.002807393 -0.000294661 0.004579949 0.002214540 -0.010121269 0.048622252 0.016621153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.56736762777 -1000.56740290044 -0.000035272676 -1000.56740275607 0.000000144375 -1000.56740288497 -0.000000128907 -1000.56740277775 0.000000107220 -1000.56740316927 -0.000000391513 -1000.56740317686 -0.000000007588 -1000.56740317693 -0.000000000075 -1000.56740317697 -0.000000000038 -1000.56740317700 -0.000000000030 -1000.56740318 10 9.963261162391e+02 -4.796484332394e+03 1.578261409928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -24.322915 -24.320905 -24.315344 -18.831084 -18.820426 -18.820137 -18.788918 -14.231986 -10.171997 -10.063711 -10.005471 -9.985391 -9.980250 -9.968625 -9.968211 -9.961424 -9.954114 -1.205421 -1.131832 -1.131388 -1.123765 -1.039270 -0.975632 -0.960172 -0.854168 -0.786446 -0.764796 -0.722291 -0.675393 -0.658008 -0.604010 -0.589516 -0.566614 -0.536655 -0.532236 -0.530903 -0.494650 -0.487651 -0.480271 -0.471589 -0.466132 -0.457443 -0.437101 -0.432275 -0.425823 -0.405819 -0.404430 -0.389786 -0.386734 -0.378681 -0.375917 -0.370939 -0.360577 -0.358683 -0.356299 -0.354868 -0.298237 -0.289441 -0.286147 -0.282570 -0.275256 -0.256861 -0.255905 -0.157849 -0.105473 -0.081933 -0.068174 0.011837 0.015927 0.023057 0.026001 0.039440 0.072743 0.082563 0.084327 0.109847 0.113225 0.125093 0.139217 0.146518 0.147434 0.152338 0.154347 0.182572 0.187037 0.213560 0.216897 0.229651 0.235832 0.256069 0.260180 0.265518 0.284505 0.293431 0.299523 0.301866 0.314172 0.330061 0.335263 0.349268 0.353379 0.358592 0.367827 0.381416 0.384772 0.395971 0.398079 0.442829 0.451806 0.459787 0.470161 0.472561 0.492845 0.511019 0.536290 0.557429 0.576112 0.583691 0.589619 0.609170 0.612529 0.638375 0.643095 0.665096 0.698563 0.705623 0.712023 0.728538 0.743577 0.764967 0.778181 0.800490 0.811595 0.822758 0.844825 0.854866 0.879284 0.890593 0.909052 0.918250 0.941805 0.947174 0.962711 0.991131 1.003532 1.024809 1.044253 1.061616 1.076703 1.086480 1.099922 1.142194 1.160355 1.184514 1.299985 1.326153 1.394249 1.417722 1.557289 1.586603 1.656182 1.741758 1.783291 1.835510 2.160542 22.197956 22.366561 22.394863 22.508159 22.538613 22.603457 22.632778 22.661042 22.734389 31.324749 41.434530 41.437797 41.506425 41.540524 52.892288 52.915531 53.041951 37.166542 37.166749 37.167084 29.116023 29.116450 29.116462 29.116867 22.046817 15.964862 15.958069 15.953597 15.955408 15.952981 15.952529 15.954227 15.954158 15.954309 3.295262 3.854029 2.513491 3.879502 2.515367 2.818447 2.855052 1.579222 1.753579 1.748233 1.719526 2.120239 2.117918 1.956769 1.847666 2.038321 2.332447 2.510984 2.523546 1.678652 1.952545 1.837461 1.670990 1.535098 2.091037 1.398089 1.998254 1.957275 3.012249 3.086512 1.891478 1.930929 1.834580 3.189905 2.543460 2.037764 3.195674 2.393997 2.287842 2.398742 1.582973 2.090816 1.615732 2.381528 2.553434 2.423312 2.457131 1.767072 1.802761 2.271839 2.730175 2.765376 2.524683 2.861759 3.312016 1.412439 2.392905 2.063345 1.678732 1.925298 1.754978 1.850553 2.007839 1.694336 2.171263 1.662106 2.131649 2.147756 2.165139 1.440708 1.228875 1.584632 1.491445 1.853903 1.635787 2.140390 1.784257 1.616372 1.848087 2.101868 1.617894 1.766172 2.395899 1.998580 2.248462 1.944218 1.954313 1.771654 1.837531 1.855086 2.210143 2.201848 2.502580 2.326890 2.079092 2.505779 2.015413 2.747134 2.237616 3.269465 2.653724 2.514275 2.339809 2.339950 2.349102 2.459961 2.580361 2.547653 2.601994 2.501464 2.572987 2.935912 3.204030 2.538335 2.798507 2.654617 2.585276 3.110982 3.193456 2.816356 2.778944 2.947491 3.054031 3.080383 2.954170 2.873148 2.967200 3.039880 2.817400 3.148937 3.268657 2.922922 3.190203 3.217066 3.178256 3.060572 2.969706 2.881006 3.287368 3.259958 3.162199 4.857625 4.917674 5.200186 5.378965 6.305343 6.357058 6.455590 57.406696 57.397984 57.397036 57.409743 57.405897 57.403778 57.386529 57.398818 57.385316 80.066734 105.854074 105.850616 105.843253 105.837642 135.441289 135.438076 135.432385 9.963261162391D+02 PT4435.400S Tue Jun 6 11:05:09 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 F F F O O O O N C C C C C C C C C H H H H H H -0.146234 -0.139866 -0.141193 -0.391276 -0.180402 -0.188858 -0.212550 0.032495 0.425853 0.250992 0.315142 -0.677035 -0.469410 -0.350143 -0.402619 0.255601 0.200638 0.326353 0.249839 0.314477 0.260734 0.280167 0.387294 0.00000 -18.82014 -18.78892 -14.23199 -10.17200 -10.06371 -10.00547 -9.98539 -9.98025 -9.96862 -9.96821 -9.96142 -9.95411 -1.20542 -1.13183 -1.13139 -1.12376 -1.03927 -0.97563 -0.96017 -0.85417 -0.78645 -0.76480 -0.72229 -0.67539 -0.65801 -0.60401 -0.58952 -0.56661 -0.53666 -0.53224 -0.53090 -0.49465 -0.48765 -0.48027 -0.47159 -0.46613 -0.45744 -0.43710 -0.43228 -0.42582 -0.40582 -0.40443 -0.38979 -0.38673 -0.37868 -0.37592 -0.37094 -0.36058 -0.35868 -0.35630 -0.35487 -0.29824 -0.28944 -0.28615 -0.28257 -0.27526 -0.25686 -0.25591 -0.15785 -0.10547 -0.08193 -0.06817 0.01184 0.01593 0.02306 0.02600 0.03944 0.07274 0.08256 0.08433 0.10985 0.11322 0.12509 0.13922 0.14652 0.14743 0.15234 0.15435 0.18257 0.18704 0.21356 0.21690 0.22965 0.23583 0.25607 0.26018 0.26552 0.28450 0.29343 0.29952 0.30187 0.31417 0.33006 0.33526 0.34927 0.35338 0.35859 0.36783 0.38142 0.38477 0.39597 0.39808 0.44283 0.45181 0.45979 0.47016 0.47256 0.49285 0.51102 0.53629 0.55743 0.57611 0.58369 0.58962 0.60917 0.61253 0.63837 0.64309 0.66510 0.69856 0.70562 0.71202 0.72854 0.74358 0.76497 0.77818 0.80049 0.81159 0.82276 0.84482 0.85487 0.87928 0.89059 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0.94705 0.76545 0.13166 0.18320 0.19260 1.17439 0.81401 0.75526 0.55604 0.91517 0.91750 0.78242 0.06793 0.15821 0.23591 1.17440 0.81398 0.75759 0.56773 0.93753 0.91546 0.75178 0.11934 0.11406 0.18757 1.17487 0.81371 0.81405 0.35583 0.90138 0.68906 0.69638 0.10672 0.10040 0.08108 1.17469 0.81400 0.81097 0.22471 0.80788 0.71240 0.89582 0.07032 0.17614 0.10020 0.49773 0.19749 0.50719 0.23164 0.50089 0.18325 0.51378 0.23525 0.51006 0.21696 0.47051 0.14139 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 F F F O O O O N C C C C C C C C C H H H H H H -0.160600 -0.155118 -0.159920 -0.405841 -0.180489 -0.200015 -0.220348 0.025687 0.444960 0.262594 0.324184 -0.639299 -0.492744 -0.376840 -0.339458 0.266511 0.212868 0.304782 0.261172 0.315864 0.250970 0.272980 0.388102 0.00000 7.95184553e-01 1.69033916e+00 9.90511852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0212 4.2964 2.5176 5.3743 -99.7405 -96.5304 -98.9729 6.9903 -1.1599 1.3237 -1.3259 1.8842 -0.5583 6.9903 -1.1599 1.3237 99.1316 35.1334 7.2264 -19.8856 21.2406 -26.6760 -3.5302 1.9105 15.5319 -6.3971 -3807.8122 -1017.5432 -395.5572 99.2366 -182.8821 50.1274 -84.0182 51.5964 -83.1303 -855.9423 -742.0009 -227.4867 -47.1809 -0.8141 4.2138 0 -1000.5674032 4.707E-9 3.337E-6 -0.985807,1.4008895,-0.4150825,5.1970879,-0.8623629,0.9841672 C01 [X(C9H6F3N1O4)] 0.7951846 1.6903392 0.9905119 @ -0.000000596 0.000000595 -0.000001846 0.000002335 0.000004579 0.000004809 -0.000004468 -0.000003805 0.000009860 -0.000003869 -0.000000702 0.000000640 0.000001217 0.000003562 0.000002910 0.000001938 -0.000001049 0.000000951 0.000003305 0.000000042 0.000000561 -0.000004417 -0.000003093 -0.000002251 0.000002849 -0.000003048 0.000000642 0.000001152 0.000002554 -0.000000402 -0.000003101 0.000002678 -0.000006245 -0.000005116 -0.000001331 0.000005122 0.000000684 -0.000003181 0.000003015 -0.000000684 -0.000000586 -0.000000776 0.000000567 -0.000000022 0.000005149 0.000006127 -0.000001458 -0.000015072 0.000000644 -0.000000600 -0.000002370 0.000000383 0.000002157 0.000000259 0.000001503 0.000000503 -0.000000752 0.000000315 0.000000433 -0.000001894 -0.000000765 0.000000604 -0.000000432 0.000000038 0.000000611 -0.000004190 -0.000000040 0.000000556 0.000002313 243.09580959999988 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000074433 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H6F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.09580959999988 0 1 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17706.inp" -scrdir="/scratch/" chk=000074433-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 000074433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000037 0.063813 0.017778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.609729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.3293963390 182 432 182 63 63 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 23 23 23 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 0 243.09580959999988 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273046 0.000000 2.263756 2.266262 0.000000 8.573220 8.523342 8.790856 0.000000 6.207249 4.762874 5.763846 5.447508 0.000000 7.177081 6.294067 6.692619 3.645394 2.272946 0.000000 6.935516 6.708992 7.435838 2.323827 3.987235 3.138332 0.000000 6.070020 5.045552 5.651614 4.389919 1.286873 1.290949 3.199847 0.000000 5.082589 5.095885 5.052224 3.749007 3.675701 2.888889 2.909828 2.552606 0.000000 4.799630 4.206319 4.549551 4.513903 2.381653 2.393986 3.210384 1.492131 1.423673 0.000000 2.424445 2.428995 2.431000 6.505960 4.125255 4.797984 5.029970 3.758052 2.861231 2.430201 0.000000 6.540028 6.585599 6.525644 2.390126 4.343477 2.772372 2.490224 3.090751 1.515265 2.608584 4.374663 0.000000 3.650031 2.806526 3.339723 5.864251 2.724326 3.607243 4.319706 2.454076 2.482859 1.410045 1.405342 3.899883 0.000000 4.234545 4.845981 4.456382 4.718680 4.787839 4.288603 3.892981 3.812193 1.418199 2.415305 2.436420 2.520921 2.810323 0.000000 2.860811 3.708010 3.205145 6.024423 4.985830 5.077142 4.857392 4.294861 2.475225 2.805365 1.413987 3.837290 2.442673 1.407247 0.000000 1.415999 1.409454 1.424092 7.992543 5.052533 6.108396 6.399690 4.973483 4.365013 3.812406 1.504336 5.878274 2.522788 3.812973 2.523807 0.000000 7.237478 7.142435 7.506375 1.395859 4.358845 2.883534 1.246696 3.292614 2.540746 3.228054 5.173912 1.527952 4.528760 3.585424 4.793063 6.644389 0.000000 7.218233 7.061542 6.883151 2.578003 4.337873 2.380410 3.174403 3.062679 2.180906 2.948463 4.922994 1.102894 4.288915 3.283049 4.521973 6.400405 2.126729 0.000000 6.791599 7.174079 6.894549 2.611334 5.416120 3.851075 3.159941 4.167644 2.159974 3.494307 4.832033 1.104940 4.641755 2.579953 3.987008 6.301212 2.137708 1.776958 0.000000 3.999766 2.493036 3.504925 6.559528 2.344814 3.869154 4.899057 2.611793 3.458695 2.163253 2.186133 4.769791 1.093018 3.902873 3.443894 2.759976 5.242417 5.044329 5.608238 0.000000 4.888951 5.811301 5.245154 4.676153 5.768357 4.985021 4.248076 4.708931 2.166653 3.410460 3.424671 2.689276 3.904927 1.094748 2.162689 4.684727 3.764401 3.490335 2.275789 4.997423 0.000000 2.582810 4.062964 3.244960 6.833799 6.051017 6.152979 5.742614 5.388795 3.461016 3.899428 2.180610 4.695905 3.434719 2.175066 1.094101 2.734824 5.663968 5.411586 4.643731 4.353090 2.491634 0.000000 9.123533 9.002512 9.469700 0.995549 5.754631 4.131162 2.411280 4.846231 4.495002 5.112802 7.123278 3.267378 6.422855 5.474677 6.718624 8.577471 1.967101 3.495473 3.531138 7.035392 5.466461 7.532028 0.000000 C9H6F3NO4 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 0 243.09580959999988 AuxInfo=1/0/N:14,15,12,13,9,11,10,17,16,1,2,3,8,4,7,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:23FFFOO1O1O1NC3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;s5s6;;s8s9;;s9;s10s11;s9;s11s14;s1s2s3s11;s4s7s12;s12;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9281652 0.2475688 0.2164695 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= 6555 NPrTT= 34828 LenC2= 5756 LenP2D= 19496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1000.10245185477 -1000.15137583423 -0.048923979454 -998.025695033970 2.125680800257 -1000.21291645997 -2.187221426003 -1000.14743778024 0.065478679734 -1000.50084984841 -0.353412068171 -1000.37885861608 0.121991232333 -1000.51916381870 -0.140305202620 -1000.56412306061 -0.044959241915 -1000.56700017914 -0.002877118528 -1000.56731405465 -0.000313875506 -1000.56735949507 -0.000045440421 -1000.56736885534 -0.000009360270 -1000.56737754524 -0.000008689903 -1000.56738379107 -0.000006245836 -1000.56741732109 -0.000033530012 -1000.56741706529 0.000000255795 -1000.56741742341 -0.000000358115 -1000.56741741245 0.000000010955 -1000.56741757671 -0.000000164262 -1000.56741758975 -0.000000013031 -1000.56741759066 -0.000000000913 -1000.56741759067 -0.000000000012 -1000.56741759067 -0.000000000005 -1000.56741759 24 9.963260431013e+02 -4.796484215380e+03 1.578261358349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740798. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.04D-14 1.39D-09 XBig12= 3.72D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.04D-14 1.39D-09 XBig12= 3.83D+02 4.41D+00. 69 vectors produced by pass 2 Test12= 1.04D-14 1.39D-09 XBig12= 7.63D-01 7.84D-02. 69 vectors produced by pass 3 Test12= 1.04D-14 1.39D-09 XBig12= 1.01D-03 3.65D-03. 64 vectors produced by pass 4 Test12= 1.04D-14 1.39D-09 XBig12= 2.88D-07 4.68D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.39D-09 XBig12= 3.32D-11 9.70D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.39D-09 XBig12= 1.50D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.350 2.630 124.278 -9.201 10.393 72.633 318.928 -12.617 277.941 -57.104 45.899 147.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.200S Tue Jun 6 16:38:39 2017 -24.32291 -24.32090 -24.31535 -18.83108 -18.82043 -18.82015 -18.78891 -14.23199 -10.17200 -10.06370 -10.00547 -9.98539 -9.98025 -9.96863 -9.96821 -9.96142 -9.95411 -1.20542 -1.13183 -1.13139 -1.12377 -1.03926 -0.97564 -0.96017 -0.85417 -0.78645 -0.76480 -0.72229 -0.67539 -0.65801 -0.60401 -0.58952 -0.56661 -0.53666 -0.53224 -0.53090 -0.49465 -0.48765 -0.48028 -0.47159 -0.46613 -0.45744 -0.43710 -0.43227 -0.42582 -0.40582 -0.40443 -0.38978 -0.38673 -0.37868 -0.37592 -0.37094 -0.36058 -0.35868 -0.35630 -0.35487 -0.29823 -0.28944 -0.28615 -0.28257 -0.27526 -0.25687 -0.25590 -0.15785 -0.10547 -0.08194 -0.06817 0.01184 0.01592 0.02306 0.02600 0.03944 0.07274 0.08256 0.08433 0.10985 0.11323 0.12509 0.13922 0.14652 0.14745 0.15233 0.15435 0.18257 0.18704 0.21355 0.21693 0.22964 0.23583 0.25607 0.26017 0.26550 0.28453 0.29344 0.29952 0.30187 0.31417 0.33007 0.33529 0.34927 0.35339 0.35862 0.36780 0.38145 0.38474 0.39597 0.39807 0.44281 0.45183 0.45979 0.47015 0.47256 0.49285 0.51100 0.53628 0.55741 0.57612 0.58369 0.58962 0.60917 0.61253 0.63836 0.64308 0.66510 0.69856 0.70562 0.71203 0.72854 0.74358 0.76498 0.77817 0.80048 0.81158 0.82276 0.84482 0.85486 0.87929 0.89060 0.90905 0.91826 0.94182 0.94717 0.96273 0.99117 1.00356 1.02480 1.04427 1.06164 1.07672 1.08649 1.09993 1.14220 1.16038 1.18452 1.30001 1.32617 1.39426 1.41775 1.55729 1.58660 1.65620 1.74176 1.78329 1.83549 2.16051 22.19796 22.36656 22.39487 22.50816 22.53862 22.60347 22.63278 22.66104 22.73439 31.32474 41.43454 41.43779 41.50643 41.54052 52.89228 52.91553 53.04195 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 F F F O O O O N C C C C C C C C C H H H H H H -0.160607 -0.155097 -0.159906 -0.405844 -0.180477 -0.199975 -0.220377 0.025673 0.444939 0.262532 0.324027 -0.639315 -0.492721 -0.376781 -0.339357 0.266521 0.212924 0.304787 0.261174 0.315886 0.250947 0.272948 0.388099 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 F F F O O O O N C C C C C C C C C -0.160607 -0.155097 -0.159906 -0.017745 -0.180477 -0.199975 -0.220377 0.025673 0.444939 0.262532 0.324027 -0.073354 -0.176835 -0.125834 -0.066408 0.266521 0.212924 0.00000 7.65116814e-01 -1.88631044e+00 -5.71901926e-01 1.63350220e+02 2.63011457e+00 1.24277759e+02 -9.20143014e+00 1.03933581e+01 7.26327537e+01 -4.2299 -0.0005 0.0009 0.0010 2.9593 5.9857 16.7285 27.2990 36.7672 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 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 16.3522 27.2704 36.7626 54.4568 86.6797 122.7831 129.9288 141.1117 241.1020 247.5125 260.2513 308.8241 333.7559 366.9735 384.8308 418.0842 429.8437 464.4784 490.5830 502.0310 545.2150 566.0539 594.6845 624.3156 636.4182 662.0213 697.5344 708.6132 739.9671 787.1151 832.9407 867.9214 873.8159 931.7488 945.0874 980.8327 993.5584 1033.4449 1044.4583 1053.5826 1068.8782 1161.3824 1196.3591 1206.5768 1215.6217 1252.3830 1278.6514 1298.8889 1344.0860 1368.4730 1388.5473 1416.7809 1439.0590 1503.4967 1577.9306 1630.4916 1672.9094 3021.5474 3082.1840 3148.5445 3173.6069 3184.6722 3521.5087 15.5522 11.0960 8.9984 8.5001 10.0293 9.8327 10.9547 5.9293 10.2637 8.3501 10.0369 5.6622 7.0932 5.0802 8.5505 4.0712 4.7964 7.9468 2.5514 4.8572 6.2019 4.9392 7.1204 4.9189 1.4883 7.9568 6.1276 7.6340 6.1249 5.7470 1.9832 3.1233 3.9433 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