Gaussian 09 GINC-KIMIK2075 CBGUSER 000040547 EM64L-G09RevD.01 7-May-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 257.24130319999983 0 1 AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15332.inp" -scrdir="/scratch/" chk=000040547.chk nprocshared=4 mem=3GB #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 000040547 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 19 7 8 17 5 11 5 7 9 6 8 12 20 21 13 10 22 11 14 15 16 23 17 24 18 25 19 26 17 27 19 28 29 1.8129 1.7925 1.3392 1.3601 1.3457 1.3951 1.4997 1.3967 1.4793 1.4125 1.4096 1.0951 1.0959 1.4038 1.3989 1.0888 1.4048 1.4058 1.3922 1.3971 1.0883 1.392 1.0877 1.3918 1.0878 1.397 1.0885 1.3891 1.086 1.3891 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 7 5 5 5 7 3 3 4 5 5 8 1 1 1 4 4 20 1 1 6 4 4 10 9 9 11 3 3 10 6 6 16 8 8 17 10 10 18 11 11 19 12 12 17 2 2 13 14 14 19 15 15 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 7 9 9 4 6 6 8 12 12 4 20 21 20 21 21 6 13 13 10 22 22 11 14 14 10 15 15 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 13 16 16 19 28 28 18 29 29 98.8097 119.9025 122.0089 117.7821 120.102 121.9669 115.9779 122.0461 121.6184 120.9091 117.4673 113.0308 107.029 109.2048 110.6447 109.2416 107.5237 121.8033 117.4835 120.6964 120.7624 119.4288 119.8087 117.8349 121.773 120.392 121.739 120.1267 118.1341 121.562 120.8243 117.6136 120.453 120.9169 118.6296 120.3851 120.6113 119.0036 121.6085 119.7909 118.6006 120.05 119.9173 120.0324 120.0932 120.1433 119.7635 119.5178 120.216 120.2662 119.9623 119.9391 120.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 8 8 8 7 7 11 11 5 5 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 4 4 5 5 12 12 5 5 8 8 1 1 6 6 4 4 22 22 9 9 14 14 9 9 11 11 3 3 10 10 6 6 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 14 14 28 28 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 8 8 5 5 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 4 20 21 6 13 4 6 10 15 3 6 3 6 1 20 21 1 20 21 10 22 10 22 8 12 8 12 1 13 1 13 16 23 16 23 17 24 17 24 11 14 11 14 3 15 3 15 18 25 18 25 19 26 19 26 17 27 17 27 2 16 2 16 19 28 19 28 18 29 18 29 2 13 2 13 15 29 15 29 -48.0299 -170.0948 73.7916 30.2479 -151.2346 -0.5603 -179.4902 -0.1524 179.9866 177.4862 -3.6488 1.2441 -179.8909 40.7038 160.7186 -81.097 -143.1393 -23.1245 95.0599 -1.2426 178.6429 -177.5594 2.3262 159.5351 -19.6133 -19.3938 161.4577 0.3084 -178.1621 179.485 1.0144 178.7411 -1.4347 -0.4416 179.3826 -179.4894 0.7684 -0.9546 179.3032 0.5839 -179.5411 -179.3012 0.5738 0.1357 179.9993 -179.7412 0.1225 -179.9901 0.0566 -0.1182 179.9285 179.8268 -0.1305 -0.0391 -179.9964 -0.2084 179.988 179.9619 0.1583 -179.7351 0.2803 0.0129 -179.9716 0.0268 -179.9603 179.9809 -0.0063 -0.0507 -179.9853 179.9071 -0.0275 -179.6891 0.2955 0.1143 -179.9012 0.0567 179.9911 -179.9562 -0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8426 LenP2D= 27811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.20D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.01422 0.01489 0.01700 0.01762 0.01896 0.02005 0.02052 0.02066 0.02077 0.02104 0.02110 0.02116 0.02131 0.02139 0.02157 0.02175 0.02182 0.02185 0.02198 0.02213 0.02216 0.02245 0.02769 0.05883 0.07304 0.11307 0.11584 0.13913 0.15989 0.15997 0.16000 0.16000 0.16002 0.16009 0.16091 0.20445 0.20802 0.22027 0.22386 0.22600 0.22610 0.22943 0.23632 0.24373 0.24623 0.24753 0.24986 0.25015 0.25067 0.26263 0.31463 0.34026 0.34196 0.34335 0.34945 0.34992 0.35010 0.35058 0.35125 0.35273 0.35312 0.35492 0.39093 0.39881 0.40728 0.41855 0.42269 0.44004 0.44296 0.44744 0.45309 0.45644 0.45830 0.46308 0.46887 0.47055 0.49914 0.52113 0.53308 0.59634 RFO step: Lambda=-1.36097200D-06. 1 2 3 0.00145848 0.00000129 0.00000000 0.00000497 0.00000489 0.00000489 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 R30 R31 R32 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 A52 A53 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 D79 3.58152 3.46351 2.66356 2.55843 2.61446 2.74146 2.84873 2.63627 2.81304 2.69880 2.68875 2.08156 2.08668 2.67243 2.70475 2.07323 2.73724 2.70367 2.70604 2.65686 2.06627 2.64982 2.06603 2.64101 2.07249 2.64023 2.06778 2.65846 2.06550 2.70693 2.06989 2.07005 1.67377 2.08199 2.09254 2.06960 2.11965 2.13161 2.03659 2.11478 2.14129 2.07747 2.06247 1.94811 1.84832 1.85735 1.95569 1.94574 1.90341 2.12566 2.04711 2.10935 2.10517 2.09518 2.08260 2.04337 2.15651 2.08321 2.13319 2.06937 2.08053 2.12825 2.04465 2.10993 2.06460 2.12110 2.09738 2.09943 2.08056 2.10319 2.09875 2.05482 2.12959 2.05302 2.13000 2.10016 2.06290 2.07166 2.14855 2.10070 2.09716 2.08533 2.10373 2.09566 2.08379 -0.94615 -3.07890 1.18025 0.55482 -2.63596 0.02403 -3.09584 0.02271 -3.13414 3.03173 -0.13255 -0.05380 3.06510 0.84432 2.91408 -1.23021 -2.35497 -0.28521 1.85368 0.03625 -3.12871 -3.04838 0.06985 2.75351 -0.31975 -0.36658 2.84334 0.03284 -3.05783 3.10666 0.01599 3.06664 -0.04647 -0.00972 -3.12282 -3.10105 0.05548 -0.00815 -3.13481 0.00701 3.13326 -3.11140 0.01486 -0.03818 3.11877 3.11807 -0.00816 -3.12027 0.01829 0.00565 -3.13897 -3.12181 0.01279 0.00499 3.13959 -0.00418 -3.13993 3.10787 -0.02787 -3.13483 -0.00663 -0.00796 3.12024 0.00010 3.14128 -3.13843 0.00276 0.00075 3.13888 -3.13353 0.00459 3.14084 0.01271 -0.00649 -3.13462 -0.00339 -3.14154 3.13861 0.00046 0.00003 -0.00007 -0.00061 0.00008 0.00009 0.00009 0.00005 0.00007 0.00007 0.00013 -0.00008 0.00004 0.00005 0.00002 0.00008 0.00002 0.00028 0.00008 0.00005 0.00007 0.00000 0.00014 0.00006 0.00015 0.00002 0.00012 0.00002 0.00016 0.00005 0.00007 0.00003 0.00003 0.00002 -0.00003 -0.00005 0.00002 0.00003 0.00006 -0.00009 0.00003 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00008 -0.00004 0.00002 0.00006 -0.00008 0.00010 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00010 -0.00010 0.00006 -0.00006 0.00000 0.00007 0.00008 -0.00015 0.00000 -0.00005 0.00005 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00056 -0.00111 0.00016 -0.00029 -0.00048 -0.00002 0.00026 0.00000 0.00007 -0.00017 -0.00008 0.00010 -0.00002 -0.00018 -0.00005 -0.00012 -0.00006 -0.00036 0.00001 -0.00009 0.00008 0.00010 0.00019 -0.00005 0.00025 -0.00001 0.00011 0.00009 -0.00027 0.00000 -0.00005 0.00009 0.00000 -0.00009 -0.00013 0.00024 0.00018 -0.00024 0.00004 -0.00029 0.00022 0.00003 0.00010 0.00027 0.00015 -0.00009 -0.00008 -0.00035 0.00013 0.00003 -0.00016 -0.00012 -0.00010 0.00021 0.00023 -0.00046 0.00022 -0.00016 0.00033 -0.00017 -0.00012 0.00084 -0.00072 0.00047 -0.00024 -0.00022 -0.00011 0.00045 -0.00034 0.00011 0.00065 -0.00076 0.00045 -0.00046 0.00000 0.00039 0.00029 -0.00068 -0.00009 -0.00022 0.00031 0.00002 -0.00032 0.00030 0.00019 0.00007 0.00028 -0.00062 -0.00066 0.00000 0.00007 -0.00014 -0.00004 0.00063 0.00057 0.00015 0.00009 -0.00022 0.00013 -0.00043 0.00026 0.00060 0.00005 -0.00017 -0.00033 -0.00064 -0.00080 -0.00097 -0.00032 -0.00091 -0.00026 0.00099 0.00103 0.00036 0.00040 -0.00078 -0.00062 -0.00015 0.00001 -0.00023 -0.00082 -0.00026 -0.00085 0.00004 0.00026 0.00021 0.00042 0.00012 0.00001 -0.00008 -0.00019 -0.00014 0.00003 0.00008 0.00025 0.00004 0.00003 0.00014 0.00013 -0.00022 0.00006 -0.00036 -0.00008 0.00000 -0.00012 0.00058 0.00046 0.00009 0.00013 -0.00009 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00024 0.00036 -0.00004 0.00008 -0.00014 -0.00010 -0.00019 -0.00015 0.00057 0.00005 -0.00050 0.00001 0.00034 0.00038 -0.00003 -0.00010 0.00022 0.00021 -0.00014 0.00016 0.00003 0.00004 0.00024 0.00006 0.00062 0.00015 0.00021 0.00013 0.00004 0.00020 0.00009 0.00016 0.00006 0.00007 0.00003 0.00023 0.00006 0.00018 0.00007 0.00011 -0.00031 -0.00019 -0.00043 0.00014 0.00029 0.00010 -0.00001 -0.00008 -0.00018 0.00020 0.00001 -0.00036 0.00018 -0.00035 0.00026 0.00018 0.00006 -0.00005 0.00018 -0.00008 -0.00010 0.00007 0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00005 -0.00009 0.00010 -0.00004 -0.00005 0.00015 -0.00015 0.00000 0.00002 -0.00010 0.00008 -0.00001 0.00023 -0.00022 0.00000 -0.00006 0.00006 0.00004 0.00014 -0.00018 -0.00001 -0.00012 0.00013 0.00012 -0.00032 0.00020 -0.00120 -0.00143 -0.00141 0.00005 0.00104 0.00067 -0.00028 0.00015 -0.00042 -0.00102 -0.00003 -0.00111 -0.00011 0.00117 0.00133 0.00172 0.00125 0.00141 0.00181 0.00070 0.00037 0.00063 0.00031 -0.00028 -0.00070 -0.00123 -0.00165 0.00103 0.00000 0.00146 0.00042 0.00016 -0.00024 -0.00023 -0.00063 -0.00136 -0.00075 -0.00038 0.00024 0.00006 -0.00008 0.00038 0.00025 -0.00052 0.00006 -0.00038 0.00019 0.00007 -0.00010 -0.00008 -0.00025 0.00039 0.00043 -0.00016 -0.00012 0.00000 -0.00040 0.00042 0.00001 0.00000 0.00014 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2.08341 2.13305 2.06976 2.08028 2.12823 2.04544 2.10916 2.06522 2.12071 2.09716 2.09933 2.08092 2.10293 2.09885 2.05570 2.12861 2.05347 2.12948 2.10022 2.06333 2.07209 2.14768 2.10060 2.09682 2.08577 2.10388 2.09502 2.08429 -0.94716 -3.08026 1.17911 0.55425 -2.63558 0.02470 -3.09606 0.02272 -3.13460 3.03134 -0.13201 -0.05476 3.06508 0.84528 2.91555 -1.22892 -2.35346 -0.28319 1.85553 0.03677 -3.12867 -3.04839 0.06936 2.75226 -0.32077 -0.36872 2.84143 0.03487 -3.05680 3.10848 0.01680 3.06602 -0.04733 -0.01010 -3.12344 -3.10264 0.05391 -0.00879 -3.13542 0.00711 3.13344 -3.11080 0.01553 -0.03858 3.11884 3.11761 -0.00816 -3.12035 0.01821 0.00565 -3.13897 -3.12138 0.01325 0.00497 3.13960 -0.00440 -3.14027 3.10793 -0.02794 -3.13482 -0.00661 -0.00798 3.12023 0.00012 3.14140 -3.13841 0.00288 0.00080 3.13910 -3.13353 0.00477 3.14126 0.01312 -0.00595 -3.13410 -0.00343 3.14143 3.13847 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000612 0.000070 0.007678 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.466336e-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 R30 R31 R32 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 19 7 8 17 5 11 5 7 9 6 8 12 20 21 13 10 22 11 14 15 16 23 17 24 18 25 19 26 17 27 19 28 29 1.8953 1.8328 1.4095 1.3539 1.3835 1.4507 1.5075 1.3951 1.4886 1.4281 1.4228 1.1015 1.1042 1.4142 1.4313 1.0971 1.4485 1.4307 1.432 1.4059 1.0934 1.4022 1.0933 1.3976 1.0967 1.3971 1.0942 1.4068 1.093 1.4324 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 5 5 5 7 3 3 4 5 5 8 1 1 1 4 4 20 1 1 6 4 4 10 9 9 11 3 3 10 6 6 16 8 8 17 10 10 18 11 11 19 12 12 17 2 2 13 14 14 19 15 15 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 7 9 9 4 6 6 8 12 12 4 20 21 20 21 21 6 13 13 10 22 22 11 14 14 10 15 15 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 13 16 16 19 28 28 18 29 29 95.9001 119.2895 119.8936 118.5792 121.4469 122.1323 116.688 121.1677 122.6871 119.0302 118.171 111.6185 105.9011 106.4181 112.0531 111.4829 109.0575 121.7916 117.2908 120.8566 120.6174 120.045 119.3242 117.0764 123.5588 119.3591 122.2226 118.566 119.2057 121.9396 117.1497 120.8902 118.2931 121.5304 120.171 120.2883 119.2074 120.5042 120.2493 117.7328 122.0167 117.6293 122.0398 120.33 118.1956 118.6975 123.1026 120.3611 120.1582 119.4807 120.5351 120.0725 119.3921 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 8 8 8 7 7 11 11 5 5 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 4 4 5 5 12 12 5 5 8 8 1 1 6 6 4 4 22 22 9 9 14 14 9 9 11 11 3 3 10 10 6 6 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 14 14 28 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 8 8 5 5 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 4 20 21 6 13 4 6 10 15 3 6 3 6 1 20 21 1 20 21 10 22 10 22 8 12 8 12 1 13 1 13 16 23 16 23 17 24 17 24 11 14 11 14 3 15 3 15 18 25 18 25 19 26 19 26 17 27 17 27 2 16 2 16 19 28 19 28 18 29 18 29 2 13 2 13 15 29 15 -54.2105 -176.4081 67.6231 31.7888 -151.0293 1.3769 -177.3783 1.3013 -179.5732 173.7055 -7.5944 -3.0827 175.6175 48.3762 166.9647 -70.4858 -134.93 -16.3415 106.2081 2.0767 -179.2616 -174.6593 4.0023 157.7644 -18.3205 -21.0036 162.9115 1.8818 -175.2008 177.9986 0.9161 175.7056 -2.6623 -0.5568 -178.9247 -177.6768 3.1787 -0.467 -179.6114 0.4014 179.5226 -178.2698 0.8514 -2.1878 178.6922 178.6525 -0.4675 -178.7784 1.0481 0.3237 -179.8497 -178.8664 0.7328 0.286 179.8852 -0.2396 -179.9047 178.0681 -1.5971 -179.6123 -0.3801 -0.4558 178.7764 0.0055 179.9823 -179.8187 0.158 0.0432 179.8446 -179.5383 0.2631 179.957 0.7285 -0.3718 -179.6004 -0.194 180.0033 179.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.24130319999983 AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100963 0.000000 4.456235 6.349083 0.000000 2.768207 6.510118 2.409380 0.000000 3.143800 5.648660 1.360086 1.395061 0.000000 2.806585 4.169630 2.408510 2.514901 1.479341 0.000000 1.812930 6.297890 3.787928 1.499652 2.532390 2.976034 0.000000 1.792517 3.648504 3.691204 2.987285 2.524783 1.412494 2.737743 0.000000 3.991823 7.865605 2.767493 1.396726 2.390290 3.770019 2.510151 4.371793 0.000000 5.119854 8.405849 2.402813 2.430339 2.762806 4.240225 3.801212 5.159921 1.398911 0.000000 5.269293 7.687412 1.345699 2.769614 2.342138 3.661793 4.268424 4.839419 2.401210 1.404849 0.000000 4.091388 3.637063 2.829687 3.773291 2.513512 1.409600 4.341647 2.412225 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1.397026 7.708568 8.666860 1.389091 0.000000 2.376743 7.255982 4.544060 2.146241 3.410285 4.011563 1.095135 3.699716 2.630881 4.019845 4.777316 5.397791 4.919293 4.959663 6.143493 6.290826 6.092628 6.295543 6.796935 0.000000 2.407258 6.284849 4.203138 2.129143 2.975325 3.250836 1.095926 3.029506 3.051508 4.285709 4.718488 4.461464 4.138488 5.411313 6.081696 5.270449 5.139114 6.638052 6.921286 1.767237 0.000000 4.313456 8.633470 3.856267 2.151939 3.380759 4.660044 2.706829 5.047066 1.088826 2.157973 3.394552 5.860070 6.437016 2.692061 4.552066 7.087063 7.333639 4.077533 4.833048 2.392190 3.192177 0.000000 4.981143 4.494194 2.537199 4.103491 2.747738 2.177933 4.949704 3.412357 4.988023 4.880078 3.774521 1.088269 3.867241 6.145290 4.341313 2.132025 3.382181 6.499472 5.722430 5.976693 5.051803 6.026027 0.000000 2.866231 2.592722 5.802675 5.054217 4.694907 3.437268 4.397770 2.173173 6.435430 7.312049 6.994139 3.867257 1.087716 8.686266 8.158707 3.382658 2.138200 9.640822 9.405782 5.165595 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1.397147 7.726646 8.669136 1.432446 0.000000 2.439116 7.341036 4.624289 2.175492 3.480972 4.042398 1.101513 3.740508 2.672702 4.099744 4.866651 5.433803 4.967144 5.089306 6.280666 6.350383 6.117329 6.422912 6.931642 0.000000 2.448338 6.246452 4.184136 2.170496 2.952447 3.144297 1.104225 2.952121 3.181647 4.407234 4.763687 4.354537 4.073445 5.608169 6.154757 5.187410 5.035392 6.795430 7.027606 1.796368 0.000000 4.330650 8.747241 3.937024 2.163889 3.450397 4.717545 2.752539 5.097983 1.097105 2.188680 3.456947 5.932305 6.501320 2.769585 4.664603 7.176632 7.379089 4.157501 4.935299 2.439391 3.398170 0.000000 5.008866 4.595608 2.436860 4.079237 2.665004 2.154030 4.895470 3.423491 4.976887 4.873104 3.721215 1.093424 3.918350 6.153842 4.289981 2.179622 3.410932 6.484038 5.677840 5.949255 4.901038 6.028414 0.000000 2.911745 2.634474 5.841752 5.133141 4.748363 3.470759 4.466721 2.193702 6.495176 7.389494 7.057766 3.918514 1.093295 8.787350 8.237403 3.450770 2.168524 9.721423 9.475072 5.227860 4.483681 7.043872 5.011503 0.000000 6.673700 10.594556 4.658740 4.153606 4.913160 6.388792 5.195770 7.132482 2.767197 2.186571 3.476841 7.309786 8.538085 1.096714 3.945399 8.683683 9.188704 2.170711 3.453922 4.999538 5.768923 2.562154 7.048121 9.226223 0.000000 7.085306 8.315224 2.614414 4.838475 3.965233 4.879030 6.305188 6.233293 4.624123 3.463720 2.169374 4.739555 7.221094 3.942616 1.094224 5.965073 7.071342 3.462601 2.184118 6.976288 6.660113 5.597495 3.876735 8.251212 5.039295 0.000000 5.765133 2.651806 4.860785 5.984767 4.698954 3.471769 6.318621 3.934397 7.139776 7.278156 6.206773 2.191316 3.450987 8.617432 6.772523 1.093015 2.174104 9.001097 8.168345 7.405456 6.186071 8.113814 2.547321 4.337821 9.460280 6.240578 0.000000 8.554825 11.688421 5.324226 5.893413 6.128686 7.574625 7.209169 8.609491 4.682157 3.448074 3.941522 8.128298 9.938194 2.165889 3.441194 9.515998 10.304045 1.095341 2.189976 7.245971 7.725186 4.876897 7.561174 10.775771 2.504546 4.362004 10.081497 0.000000 8.727756 10.740866 4.582876 6.155340 5.784323 7.001719 7.645001 8.264146 5.368151 3.938480 3.448083 7.124740 9.413832 3.439533 2.164667 8.418260 9.445067 2.189077 1.095421 8.025815 8.081543 6.014751 6.324902 10.384975 4.349205 2.526262 8.752309 2.509112 0.000000 0.7765276 0.1963390 0.1592441 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8397 LenP2D= 27589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.70D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1167.04041813766 -1167.10688225940 -0.066464121744 -1167.25701615919 -0.150133899787 -1167.26771112349 -0.010694964301 -1167.28885810517 -0.021146981679 -1167.29132999613 -0.002471890957 -1167.29156631854 -0.000236322410 -1167.29157872576 -0.000012407228 -1167.29158543259 -0.000006706828 -1167.29167524207 -0.000089809481 -1167.29167538494 -0.000000142866 -1167.29167540371 -0.000000018772 -1167.29167561304 -0.000000209325 -1167.29167562849 -0.000000015453 -1167.29167562897 -0.000000000484 -1167.29167562909 -0.000000000114 -1167.29167562912 -0.000000000038 -1167.29167562911 0.000000000017 -1167.29167563 18 1.163650817149e+03 -5.549067133125e+03 1.813241136841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40152276e+00 -5.86339212e-01 -4.88184884e-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 29 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018901768 -0.015641066 0.020188294 0.047573577 0.010004399 0.001468783 0.033174958 0.008718015 -0.000791796 -0.019710365 -0.029236770 -0.002745593 0.008397616 0.038953211 0.006156636 -0.005790430 0.000017186 -0.003212724 -0.015709027 -0.000495636 -0.013746777 0.005129312 0.004505328 -0.003202282 0.016503643 -0.016065270 -0.000070028 -0.013149688 -0.021661431 -0.002803166 0.002304075 0.003021191 -0.000373824 0.000512189 0.006229944 -0.002027749 0.008864908 -0.010735640 0.003971793 -0.019283214 -0.002422010 0.000070794 -0.020523630 0.033600051 0.004304964 -0.002684097 0.016441311 -0.003952516 -0.042111337 -0.012814981 0.001550071 -0.011353824 -0.024795246 -0.002661054 0.014598984 0.023715438 0.002437891 -0.001106570 -0.004032290 0.001721472 0.003619857 -0.001207068 -0.006386602 -0.002519207 -0.004960322 -0.000078285 -0.006828521 -0.001650255 0.000798013 0.002633405 -0.004794971 0.000377230 0.000037140 -0.006477438 -0.000757652 0.005352051 0.002325068 0.000265570 0.002694127 0.005289293 -0.001228752 -0.006564499 -0.001370952 -0.000008146 -0.002963200 0.005540910 0.000735436 0.047573577 0.013352166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1167.31018531475 -1167.31032220850 -0.000136893750 -1167.31031925820 0.000002950299 -1167.31032331312 -0.000004054917 -1167.31035579607 -0.000032482951 -1167.31035568149 0.000000114581 -1167.31035596841 -0.000000286920 -1167.31035622249 -0.000000254083 -1167.31035625195 -0.000000029460 -1167.31035625222 -0.000000000263 -1167.31035625235 -0.000000000137 -1167.31035625234 0.000000000012 -1167.31035625 12 1.162425731253e+03 -5.509103818718e+03 1.794035615232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V -88.101555 -24.276988 -14.005478 -9.997790 -9.961474 -9.957792 -9.951318 -9.949363 -9.940433 -9.933707 -9.932858 -9.931619 -9.925191 -9.922109 -9.921551 -9.920807 -9.920590 -9.920068 -9.915056 -7.702770 -5.725821 -5.721513 -5.711701 -1.104990 -0.879474 -0.809345 -0.782985 -0.771678 -0.733934 -0.715154 -0.697463 -0.678115 -0.671982 -0.616058 -0.599457 -0.578541 -0.555465 -0.552721 -0.535312 -0.492162 -0.483386 -0.472290 -0.458436 -0.440643 -0.430446 -0.415346 -0.410523 -0.399748 -0.395463 -0.394670 -0.390903 -0.379216 -0.378093 -0.371091 -0.353784 -0.343558 -0.340194 -0.327651 -0.324124 -0.317758 -0.306433 -0.297660 -0.281221 -0.260906 -0.252218 -0.222544 -0.216787 -0.212657 -0.198208 -0.099684 -0.076570 -0.052992 -0.035454 -0.023687 -0.006952 0.013749 0.035865 0.061331 0.085759 0.090018 0.096122 0.104868 0.116337 0.123270 0.127380 0.130450 0.136897 0.143390 0.152153 0.155405 0.171132 0.172193 0.192567 0.200391 0.208215 0.216744 0.225485 0.231490 0.236375 0.239457 0.252807 0.255191 0.266715 0.269437 0.275820 0.281313 0.292770 0.296780 0.302825 0.306446 0.317687 0.323267 0.328836 0.338358 0.341251 0.341934 0.347373 0.354730 0.355903 0.361742 0.365732 0.378033 0.380194 0.385085 0.391253 0.393138 0.404649 0.407517 0.409508 0.417838 0.420830 0.428825 0.440547 0.453878 0.456321 0.464164 0.469611 0.484632 0.502030 0.513393 0.524074 0.540396 0.544664 0.548671 0.563855 0.578547 0.588029 0.598028 0.610051 0.622453 0.626670 0.648293 0.654672 0.673052 0.679299 0.696963 0.712597 0.723460 0.757883 0.766577 0.788304 0.823533 0.837753 0.874108 0.891530 0.909242 0.918125 0.922282 0.942423 0.950642 0.959987 0.967114 0.973766 0.989937 0.995737 1.010299 1.026870 1.062062 1.085589 1.117751 1.120017 1.130858 1.138664 1.168156 1.198810 1.217662 1.220014 1.234248 1.288620 1.308994 1.361547 1.436809 1.458350 1.496527 1.929597 5.123666 5.150073 5.237569 7.469600 22.247107 22.382471 22.456114 22.516045 22.547787 22.560154 22.571093 22.601680 22.624139 22.658643 22.673131 22.683630 22.707773 22.754381 22.770128 22.776823 31.565271 52.987216 191.729139 121.095996 37.167919 22.045141 15.957490 15.953455 15.954492 15.953537 15.956013 15.953816 15.953225 15.953151 15.953173 15.953468 15.954385 15.955942 15.955875 15.953948 15.954375 15.954104 18.392525 17.452987 17.459601 17.473121 3.671814 1.787375 1.572457 1.585886 1.616124 1.740436 1.701681 1.647914 1.803732 1.783306 1.759276 1.713321 1.566830 1.607897 1.447840 1.909086 1.320564 1.348471 2.012596 1.491629 1.532110 1.281983 1.379953 1.441793 1.326067 1.977741 1.337169 1.441495 1.323877 1.337700 1.310973 1.870980 1.587292 1.456446 1.939580 1.779777 1.479776 1.732642 1.804872 1.236296 1.382846 1.353979 1.371171 1.626732 1.733157 1.720490 1.570373 1.599496 1.451992 1.563387 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-0.249672 -0.224801 0.266988 0.293002 0.249497 0.283620 0.275200 0.236824 0.264188 0.258961 0.232030 0.233882 0.00000 -1.53083330e+00 -5.91277143e-01 -4.92180503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8910 -1.5029 -1.2510 4.3547 -113.8571 -103.6141 -120.6801 0.5304 -1.5858 1.7278 -1.1400 9.1030 -7.9630 0.5304 -1.5858 1.7278 -188.4623 66.1905 -13.4405 -31.9658 8.9772 2.6688 2.5576 19.1797 -13.9035 -6.6634 -6384.3166 -1630.0566 -208.9457 -74.4240 -58.8543 179.2959 38.8647 -28.6322 34.9324 -1262.0752 -1173.1147 -345.5844 -2.7100 -28.7628 42.9192 0 -1167.3103563 9.727E-9 1.465E-4 -0.8475498,6.7678723,-5.9203225,0.3943144,-1.178994,1.2845629 C01 [X(C16H10F1N1S1)] -1.5308333 -0.5912771 -0.4921805 @ 0.000033970 0.000061209 -0.000017560 -0.000591745 -0.000151134 -0.000035189 0.000101188 0.000096109 -0.000004245 -0.000045273 -0.000056433 -0.000051541 -0.000016344 -0.000120039 0.000110813 0.000040465 0.000283943 -0.000092310 0.000047083 0.000053152 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AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040547 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H10FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.24130319999983 0 1 AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7621.inp" -scrdir="/scratch/" chk=000040547-Freq.chk nprocshared=8 mem=31GB #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 000040547 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000963 0.000148 0.005880 0.001934 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.005564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.3321294669 218 508 218 69 69 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 29 29 29 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 0 257.24130319999983 AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188552 0.000000 4.514762 6.384430 0.000000 2.823073 6.617330 2.454957 0.000000 3.212482 5.706335 1.353861 1.450720 0.000000 2.856005 4.220817 2.420573 2.560433 1.488595 0.000000 1.895260 6.380893 3.813120 1.507483 2.560663 2.977544 0.000000 1.832809 3.699574 3.718144 3.043683 2.559636 1.428146 2.768636 0.000000 4.011060 7.965466 2.839965 1.395053 2.446846 3.818148 2.532390 4.414525 0.000000 5.167767 8.513036 2.479779 2.455331 2.818682 4.305605 3.846630 5.222654 1.431291 0.000000 5.330645 7.758290 1.383511 2.802546 2.362149 3.703694 4.305540 4.889145 2.456430 1.448484 0.000000 4.159637 3.693763 2.814560 3.824251 2.509177 1.422826 4.351815 2.445949 4.948797 5.139329 4.192900 0.000000 2.781362 2.412586 4.859978 4.454219 3.849795 2.472100 4.054681 1.414191 5.827602 6.591236 6.129765 2.825550 0.000000 6.445540 9.933112 3.765828 3.784986 4.247293 5.732824 5.052438 6.635305 2.521815 1.430722 2.485391 6.514772 8.010605 0.000000 6.705142 8.635214 2.420602 4.234372 3.660868 4.838107 5.736120 6.118406 3.768856 2.484521 1.431975 5.008820 7.257727 2.848687 0.000000 4.672902 2.422817 4.201802 5.023173 3.815872 2.473394 5.272881 2.841631 6.242691 6.521432 5.582531 1.405950 2.469817 7.906045 6.338863 0.000000 4.088761 1.409494 5.012990 5.234887 4.297103 2.811336 5.112946 2.417851 6.570843 7.106001 6.379213 2.406296 1.402226 8.527879 7.313833 1.406797 0.000000 7.584887 10.595032 4.229236 4.907187 5.052388 6.488427 6.282019 7.549647 3.784590 2.452971 2.846302 7.034520 8.865539 1.397562 2.457142 8.422979 9.211181 0.000000 7.696144 10.005658 3.700103 5.087061 4.814635 6.109592 6.569191 7.325591 4.272747 2.843175 2.453224 6.382824 8.532141 2.455367 1.397147 7.726647 8.669137 1.432446 0.000000 2.439116 7.341037 4.624289 2.175492 3.480973 4.042398 1.101513 3.740508 2.672702 4.099744 4.866650 5.433803 4.967144 5.089307 6.280667 6.350384 6.117330 6.422912 6.931642 0.000000 2.448338 6.246452 4.184136 2.170496 2.952448 3.144297 1.104226 2.952121 3.181647 4.407235 4.763687 4.354536 4.073444 5.608170 6.154758 5.187409 5.035392 6.795430 7.027607 1.796369 0.000000 4.330649 8.747241 3.937023 2.163888 3.450396 4.717545 2.752539 5.097983 1.097105 2.188680 3.456946 5.932304 6.501319 2.769586 4.664603 7.176632 7.379089 4.157501 4.935299 2.439390 3.398170 0.000000 5.008865 4.595608 2.436859 4.079237 2.665003 2.154029 4.895470 3.423490 4.976887 4.873104 3.721215 1.093424 3.918349 6.153842 4.289981 2.179622 3.410932 6.484037 5.677840 5.949255 4.901037 6.028413 0.000000 2.911745 2.634475 5.841751 5.133140 4.748363 3.470760 4.466721 2.193702 6.495175 7.389494 7.057766 3.918514 1.093295 8.787351 8.237404 3.450770 2.168524 9.721423 9.475072 5.227860 4.483681 7.043872 5.011503 0.000000 6.673699 10.594556 4.658740 4.153606 4.913160 6.388791 5.195770 7.132481 2.767197 2.186570 3.476840 7.309786 8.538084 1.096713 3.945399 8.683683 9.188704 2.170711 3.453922 4.999537 5.768923 2.562154 7.048121 9.226223 0.000000 7.085306 8.315224 2.614415 4.838475 3.965232 4.879030 6.305188 6.233294 4.624123 3.463720 2.169375 4.739555 7.221094 3.942616 1.094223 5.965074 7.071342 3.462601 2.184118 6.976289 6.660114 5.597495 3.876735 8.251213 5.039295 0.000000 5.765132 2.651805 4.860785 5.984766 4.698954 3.471769 6.318622 3.934397 7.139775 7.278156 6.206773 2.191316 3.450986 8.617432 6.772524 1.093015 2.174103 9.001097 8.168345 7.405456 6.186071 8.113813 2.547321 4.337821 9.460280 6.240579 0.000000 8.554824 11.688422 5.324226 5.893413 6.128686 7.574624 7.209168 8.609491 4.682157 3.448073 3.941522 8.128297 9.938194 2.165889 3.441194 9.515998 10.304045 1.095341 2.189976 7.245970 7.725186 4.876896 7.561173 10.775771 2.504545 4.362004 10.081497 0.000000 8.727757 10.740867 4.582876 6.155341 5.784323 7.001719 7.645002 8.264146 5.368151 3.938480 3.448084 7.124740 9.413832 3.439533 2.164667 8.418261 9.445068 2.189078 1.095421 8.025816 8.081544 6.014751 6.324902 10.384975 4.349205 2.526262 8.752309 2.509113 0.000000 C16H10FNS 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 0 257.24130319999983 AuxInfo=1/0/N:18,19,14,15,16,12,9,13,7,10,4,17,6,11,8,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:29SFN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s1s4;s1s6;s4;s9;s3s10;s6;s8;s10;s11;s12;s2s13s16;s14;s15s18;s7;s7;s9;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7765277 0.1963390 0.1592441 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= 9591 NPrTT= 49256 LenC2= 8397 LenP2D= 27589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.70D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1167.07766229989 -1167.12855692512 -0.050894625223 -1167.27709221297 -0.148535287856 -1167.28691491165 -0.009822698681 -1167.30780838420 -0.020893472551 -1167.31006360918 -0.002255224979 -1167.31028680429 -0.000223195109 -1167.31029792676 -0.000011122473 -1167.31030368047 -0.000005753701 -1167.31034168549 -0.000038005029 -1167.31034167970 0.000000005791 -1167.31034181043 -0.000000130726 -1167.31034201865 -0.000000208223 -1167.31034204197 -0.000000023316 -1167.31034204234 -0.000000000374 -1167.31034204247 -0.000000000131 -1167.31034204249 -0.000000000015 -1167.31034204247 0.000000000019 -1167.31034204 18 1.162425783248e+03 -5.509103933760e+03 1.794035679003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340464. IVT= 164588 IEndB= 164588 NGot= 4160749568 MDV= 3875660725 LenX= 3875660725 LenY= 3875612760 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 1.05D+03 1.55D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 1.45D+02 1.90D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 1.18D+00 8.83D-02. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 8.84D-04 2.56D-03. 79 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 2.34D-07 4.13D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 3.27D-11 4.80D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 4.07D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.933 3.829 209.628 0.022 -0.750 83.929 686.083 14.296 473.609 -4.389 -6.551 140.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502.400S Sun May 7 03:18:41 2017 -88.10156 -24.27699 -14.00547 -9.99779 -9.96147 -9.95779 -9.95131 -9.94936 -9.94043 -9.93370 -9.93286 -9.93162 -9.92519 -9.92211 -9.92155 -9.92081 -9.92059 -9.92007 -9.91506 -7.70277 -5.72582 -5.72152 -5.71170 -1.10499 -0.87947 -0.80935 -0.78298 -0.77168 -0.73393 -0.71515 -0.69746 -0.67811 -0.67198 -0.61606 -0.59946 -0.57854 -0.55546 -0.55272 -0.53531 -0.49216 -0.48339 -0.47229 -0.45843 -0.44064 -0.43045 -0.41535 -0.41052 -0.39975 -0.39546 -0.39467 -0.39090 -0.37922 -0.37809 -0.37109 -0.35378 -0.34356 -0.34019 -0.32765 -0.32412 -0.31776 -0.30643 -0.29766 -0.28122 -0.26091 -0.25222 -0.22254 -0.21679 -0.21266 -0.19821 -0.09968 -0.07657 -0.05299 -0.03545 -0.02369 -0.00695 0.01375 0.03587 0.06133 0.08576 0.09002 0.09613 0.10487 0.11634 0.12327 0.12738 0.13045 0.13690 0.14339 0.15215 0.15541 0.17113 0.17219 0.19257 0.20039 0.20822 0.21674 0.22548 0.23149 0.23637 0.23945 0.25281 0.25520 0.26671 0.26943 0.27582 0.28131 0.29278 0.29678 0.30282 0.30645 0.31768 0.32327 0.32884 0.33836 0.34125 0.34194 0.34737 0.35474 0.35590 0.36174 0.36574 0.37805 0.38020 0.38508 0.39125 0.39314 0.40465 0.40752 0.40951 0.41784 0.42083 0.42883 0.44054 0.45388 0.45632 0.46417 0.46961 0.48463 0.50204 0.51339 0.52407 0.54039 0.54466 0.54867 0.56385 0.57855 0.58802 0.59803 0.61005 0.62246 0.62668 0.64829 0.65467 0.67305 0.67930 0.69697 0.71260 0.72346 0.75789 0.76657 0.78829 0.82353 0.83776 0.87411 0.89153 0.90924 0.91812 0.92228 0.94242 0.95065 0.95998 0.96711 0.97377 0.98996 0.99574 1.01030 1.02688 1.06205 1.08558 1.11776 1.12002 1.13086 1.13866 1.16812 1.19881 1.21767 1.22001 1.23425 1.28862 1.30898 1.36156 1.43681 1.45836 1.49653 1.92960 5.12366 5.15007 5.23757 7.46959 22.24711 22.38247 22.45611 22.51605 22.54779 22.56015 22.57109 22.60168 22.62414 22.65865 22.67313 22.68363 22.70777 22.75438 22.77013 22.77682 31.56527 52.98722 191.72914 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 29 S F N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.220594 -0.202453 -0.056318 0.439390 -0.084735 0.504746 -0.878794 -0.388237 -0.480069 0.431928 -0.085653 -0.329538 -0.434348 -0.397117 -0.322073 -0.401334 0.344288 -0.249655 -0.224807 0.266984 0.292995 0.249494 0.283619 0.275215 0.236832 0.264180 0.258960 0.232021 0.233883 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 19 S F N C C C C C C C C C C C C C C C C 0.220594 -0.202453 -0.056318 0.439390 -0.084735 0.504746 -0.318814 -0.388237 -0.230575 0.431928 -0.085653 -0.045919 -0.159133 -0.160285 -0.057892 -0.142374 0.344288 -0.017633 0.009076 0.00000 -1.51760955e+00 6.23302320e-01 4.93549993e-01 3.47933057e+02 3.82893244e+00 2.09627613e+02 2.15078012e-02 -7.49631365e-01 8.39288158e+01 -7.9479 -5.8049 -3.8622 -0.0016 -0.0013 -0.0005 46.9870 62.1278 98.5779 1 2 3 4 5 6 7 8 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