Gaussian 09 GINC-KIMIK2031 CBGUSER 000051170 EM64L-G09RevD.01 16-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 186.14519999999993 0 1 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9353.inp" -scrdir="/scratch/" chk=000051170.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 000051170 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 2 15 4 5 6 8 9 7 10 11 16 12 19 13 17 14 18 20 21 22 12 23 24 15 25 15 26 1.24 1.3729 1.4468 1.3963 1.3961 1.3948 1.3949 1.395 1.4952 1.3949 1.0876 1.3949 1.0867 1.3949 1.0875 1.3949 1.0875 1.0958 1.0948 1.0948 1.3947 1.0861 1.086 1.395 1.0878 1.395 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 4 5 3 3 8 3 3 7 3 3 11 5 5 12 4 4 13 4 4 14 5 5 5 20 20 21 6 6 12 7 7 11 8 8 15 9 9 15 2 2 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 6 6 8 9 9 7 10 10 11 16 16 12 19 19 13 17 17 14 18 18 20 21 22 21 22 22 12 23 23 11 24 24 15 25 25 15 26 26 13 14 14 113.7046 121.1636 119.0164 119.82 119.9953 120.0027 120.002 120.0801 121.4141 118.5059 120.0876 120.9755 118.9369 120.0057 121.021 118.9733 119.9995 120.9362 119.0642 120.0067 120.9246 119.0687 111.6887 110.7785 110.7812 106.9454 106.9474 109.5485 120.0115 120.0041 119.9845 119.9952 120.0089 119.9959 120.0055 118.9882 121.0063 119.9942 118.9909 121.0149 120.0221 119.9859 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 10 10 3 3 3 7 7 7 3 3 16 16 5 5 19 19 4 4 17 17 4 4 18 18 6 6 23 23 8 8 25 25 9 9 26 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 13 14 8 9 8 9 7 10 7 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 20 21 22 20 21 22 12 23 12 23 11 24 11 24 15 25 15 25 15 26 15 26 7 24 7 24 2 14 2 14 2 13 2 13 89.9952 -90.0004 -89.9912 89.9626 89.9993 -90.0469 179.9762 0.0123 -0.0143 -179.9781 -179.9811 0.0059 0.0095 179.9966 179.949 -0.0063 -0.0049 -179.9601 -179.949 0.0106 0.0048 179.9644 0.019 -179.9914 179.9839 -0.0265 -179.9615 60.9345 -60.8533 0.0741 -119.0299 119.1823 -0.0095 179.9952 -179.9968 0.0079 -0.019 179.9932 179.9912 0.0034 -0.0001 -179.9944 179.9559 -0.0384 0.0001 179.9986 -179.9602 0.0383 0.0142 -179.998 -179.9905 -0.0027 -179.9905 0.0051 0.0038 179.9993 179.9905 -0.0051 -0.008 179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5825 LenP2D= 20095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00929 0.01103 0.01720 0.01904 0.01949 0.02048 0.02142 0.02148 0.02154 0.02156 0.02159 0.02163 0.02168 0.02177 0.02200 0.02334 0.02383 0.02426 0.02612 0.02768 0.07188 0.07296 0.12548 0.15111 0.15607 0.15901 0.15937 0.15994 0.16010 0.16017 0.16037 0.16140 0.16431 0.20402 0.21350 0.22030 0.22369 0.22762 0.23642 0.24616 0.24947 0.25982 0.29667 0.31683 0.33240 0.33478 0.34189 0.34445 0.34705 0.35061 0.35088 0.35099 0.35152 0.35212 0.35270 0.35339 0.36191 0.39030 0.41530 0.42253 0.42462 0.43820 0.44395 0.45692 0.46471 0.46629 0.46712 0.46959 0.49057 0.50952 0.63505 RFO step: Lambda=-4.00779870D-09. 1 2 0.00055557 0.00000016 0.00000013 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 R24 R25 R26 R27 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 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 2.43398 2.75105 2.82055 2.70862 2.69372 2.70481 2.69250 2.68167 2.87624 2.66071 2.07107 2.66641 2.07266 2.64807 2.07048 2.65670 2.06684 2.08606 2.08402 2.09237 2.67070 2.06956 2.07030 2.68826 2.07030 2.68063 2.07004 2.00241 2.15079 2.05497 2.07742 2.08831 2.12798 2.06622 2.06547 2.15358 2.06354 2.12355 2.07438 2.08461 2.13054 2.06850 2.08410 2.11807 2.07257 2.09214 2.10748 2.08577 2.08940 1.92458 1.96231 1.94951 1.88615 1.86585 1.87141 2.08330 2.09625 2.10362 2.08586 2.09565 2.10164 2.08115 2.12899 2.07302 2.09233 2.12470 2.06612 2.17340 2.00871 2.10107 0.00645 -3.13908 -2.36918 0.81269 0.76775 -2.33357 -3.13423 0.04478 0.01209 -3.09209 3.12423 0.02160 -0.02183 -3.12445 -3.11264 0.05977 -0.00990 -3.12068 3.10552 -0.00103 0.00371 -3.10284 0.00597 -3.12514 3.11210 -0.01900 2.61619 0.51001 -1.59487 -0.48803 -2.59420 1.58410 0.01306 -3.12390 3.11547 -0.02150 -0.01488 3.13607 3.11614 -0.01610 0.00804 -3.12665 3.11847 -0.01622 0.00414 -3.12778 3.11061 -0.02131 0.00528 3.13748 -3.14096 -0.00876 3.13752 0.00006 -0.01076 3.13498 3.13925 -0.00611 -0.01170 3.12613 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00063 -0.00063 -0.00064 -0.00063 -0.00002 -0.00006 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00004 0.00003 0.00005 0.00002 0.00004 -0.00004 -0.00006 -0.00004 -0.00006 0.00000 0.00001 0.00004 0.00004 -0.00098 -0.00099 -0.00102 -0.00101 -0.00103 -0.00106 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00005 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00007 -0.00010 0.00000 -0.00003 0.00006 0.00004 -0.00001 -0.00004 -0.00006 -0.00002 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00070 -0.00073 -0.00064 -0.00066 0.00004 -0.00002 -0.00002 -0.00009 -0.00004 0.00002 0.00002 0.00008 0.00001 0.00004 0.00004 0.00007 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 -0.00001 0.00005 0.00006 -0.00092 -0.00098 -0.00098 -0.00099 -0.00105 -0.00105 0.00002 0.00003 -0.00004 -0.00004 0.00006 -0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00007 -0.00002 -0.00010 -0.00006 0.00005 0.00001 0.00008 0.00003 2.43398 2.75107 2.82053 2.70863 2.69375 2.70484 2.69250 2.68168 2.87625 2.66067 2.07107 2.66639 2.07266 2.64804 2.07048 2.65670 2.06683 2.08605 2.08402 2.09238 2.67071 2.06956 2.07029 2.68828 2.07030 2.68061 2.07004 2.00241 2.15083 2.05496 2.07739 2.08831 2.12800 2.06620 2.06547 2.15365 2.06348 2.12357 2.07436 2.08461 2.13055 2.06847 2.08411 2.11808 2.07255 2.09214 2.10750 2.08576 2.08940 1.92456 1.96235 1.94947 1.88619 1.86584 1.87141 2.08331 2.09626 2.10361 2.08585 2.09566 2.10164 2.08116 2.12904 2.07297 2.09233 2.12468 2.06614 2.17341 2.00870 2.10107 0.00649 -3.13909 -2.36988 0.81196 0.76711 -2.33423 -3.13419 0.04476 0.01206 -3.09218 3.12418 0.02162 -0.02181 -3.12437 -3.11263 0.05982 -0.00987 -3.12061 3.10549 -0.00108 0.00366 -3.10291 0.00595 -3.12514 3.11215 -0.01894 2.61527 0.50903 -1.59585 -0.48902 -2.59525 1.58306 0.01308 -3.12387 3.11542 -0.02154 -0.01482 3.13606 3.11618 -0.01612 0.00804 -3.12662 3.11844 -0.01622 0.00416 -3.12778 3.11066 -0.02128 0.00522 3.13749 -3.14103 -0.00875 3.13745 0.00004 -0.01086 3.13492 3.13930 -0.00610 -0.01162 3.12616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002748 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 2 15 4 5 6 8 9 7 10 11 16 12 19 13 17 14 18 20 21 22 12 23 24 15 25 15 26 1.288 1.4558 1.4926 1.4333 1.4255 1.4313 1.4248 1.4191 1.522 1.408 1.096 1.411 1.0968 1.4013 1.0956 1.4059 1.0937 1.1039 1.1028 1.1072 1.4133 1.0952 1.0956 1.4226 1.0956 1.4185 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 4 4 5 3 3 8 3 3 7 3 3 11 5 5 12 4 4 13 4 4 14 5 5 5 20 20 21 6 6 12 7 7 11 8 8 15 9 9 15 2 2 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 6 6 8 9 9 7 10 10 11 16 16 12 19 19 13 17 17 14 18 18 20 21 22 21 22 22 12 23 23 11 24 24 15 25 25 15 26 26 13 14 14 114.7299 123.2312 117.741 119.0273 119.6512 121.9241 118.3857 118.3429 123.3913 118.2324 121.6706 118.8531 119.4391 122.071 118.5162 119.4101 121.3562 118.7497 119.8706 120.75 119.5058 119.7139 110.2703 112.4321 111.6988 108.0686 106.9056 107.2241 119.3645 120.1065 120.5285 119.5108 120.072 120.4151 119.2414 121.9822 118.7753 119.8816 121.7361 118.3801 124.5269 115.0904 120.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 10 10 3 3 3 7 7 7 3 3 16 16 5 5 19 19 4 4 17 17 4 4 18 18 6 6 23 23 8 8 25 25 9 9 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 13 14 8 9 8 9 7 10 7 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 20 21 22 20 21 22 12 23 12 23 11 24 11 24 15 25 15 25 15 26 15 26 7 24 7 24 2 14 2 14 2 13 2 0.3697 -179.8563 -135.7439 46.5637 43.9888 -133.7036 -179.5781 2.5657 0.6925 -177.1637 179.005 1.2377 -1.2508 -179.018 -178.3412 3.4246 -0.5674 -178.8016 177.933 -0.0589 0.2125 -177.7794 0.3419 -179.0573 178.3103 -1.0888 149.8965 29.2217 -91.3791 -27.962 -148.6368 90.7624 0.7486 -178.9863 178.503 -1.2318 -0.8525 179.6836 178.5415 -0.9224 0.4604 -179.1441 178.675 -0.9295 0.2369 -179.2088 178.2247 -1.2211 0.3024 179.7644 -179.9639 -0.5019 179.7664 0.0037 -0.6163 179.6209 179.8656 -0.3503 -0.6702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.240003 0.000000 6.212300 5.609479 0.000000 4.797378 4.162677 1.446802 0.000000 6.829732 6.443146 1.396297 2.476628 0.000000 7.182974 6.404796 1.396143 2.449905 2.416128 0.000000 8.224324 7.814138 2.418322 3.750763 1.395015 2.789765 0.000000 4.296606 3.669958 2.460941 1.394756 3.332250 3.302939 4.580645 0.000000 4.296276 3.669637 2.461120 1.394857 3.332211 3.303485 4.580947 2.415900 0.000000 6.294648 6.179933 2.522229 2.924571 1.495206 3.797775 2.484478 3.544271 3.544155 0.000000 8.519822 7.782469 2.418195 3.733111 2.789797 1.394917 2.415827 4.559328 4.560004 4.284668 0.000000 8.978331 8.401602 2.792432 4.239065 2.416222 2.416026 1.394917 5.081805 5.082299 3.772882 1.394709 0.000000 3.057607 2.397284 3.739454 2.415875 4.587412 4.552862 5.900325 1.394863 2.789648 4.536345 5.873452 6.445221 0.000000 3.057236 2.396910 3.739647 2.416050 4.587445 4.553320 5.900607 2.789850 1.394863 4.536317 5.874024 6.445654 2.416100 0.000000 2.188855 1.372852 4.236627 2.789825 5.100583 5.063761 6.460100 2.416121 2.416046 4.958574 6.430991 7.028777 1.394956 1.395028 0.000000 7.059983 6.137694 2.166843 2.678443 3.408866 1.087633 3.877261 3.364976 3.365690 4.685795 2.144033 3.394347 4.430211 4.430817 4.876752 0.000000 5.111510 4.539838 2.696214 2.165087 3.399052 3.377398 4.467336 1.087521 3.407682 3.706559 4.450876 4.907805 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-0.49532 0.68785 2.40429 1.72915 1.76245 -0.14881 -0.05379 -0.04431 -0.05636 -0.14826 -0.01819 -0.06464 0.03967 -0.00718 0.00564 -0.01397 -0.01391 0.08423 -0.00150 -0.04203 -0.05696 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13274 0.85881 0.99959 0.90789 1.37230 1.06996 0.84719 0.44001 0.21995 0.31123 1.16012 0.82979 0.93787 0.82389 1.04125 1.05226 0.69282 0.13136 0.13079 0.19826 1.17425 0.81375 0.75355 0.40522 0.92143 0.93395 0.79823 -0.14045 -0.09951 0.22885 1.17428 0.81378 0.75588 0.43454 0.93729 0.77587 0.92791 -0.15854 0.21110 -0.18303 1.17435 0.81382 0.75709 0.38341 0.92825 0.91228 0.76473 -0.10038 -0.12193 0.20664 1.17436 0.81397 0.75412 0.52372 0.93059 0.93835 0.76289 0.06935 0.17728 0.24781 1.17436 0.81398 0.75363 0.52815 0.92735 0.93909 0.76728 0.09692 0.18231 0.25018 1.17436 0.81397 0.75385 0.53500 0.92413 0.76299 0.94363 0.06724 0.23703 0.16885 1.17436 0.81397 0.75385 0.53500 0.92412 0.76297 0.94362 0.06719 0.23705 0.16892 1.17414 0.81423 0.72266 0.73399 0.93497 0.88979 0.93235 0.24001 0.16817 0.22803 1.17437 0.81413 0.75482 0.50891 0.92699 0.93873 0.76258 0.01259 0.10622 0.24362 1.17438 0.81411 0.75600 0.51804 0.94624 0.92267 0.75558 0.14695 -0.03770 0.24054 1.17433 0.81406 0.75145 0.53747 0.93075 0.78031 0.92683 0.09583 0.24030 0.11608 1.17433 0.81406 0.75146 0.53749 0.93075 0.78028 0.92682 0.09592 0.24030 0.11599 1.17424 0.81386 0.77714 0.29327 0.86138 0.83589 0.95392 -0.06321 0.21003 -0.14462 0.51949 0.22514 0.51734 0.22034 0.51736 0.22031 0.52100 0.23507 0.51552 0.25543 0.51271 0.24407 0.51271 0.24409 0.52057 0.24495 0.52084 0.24610 0.51556 0.23427 0.51555 0.23425 -3.1457 -0.0162 -0.0010 3.1457 -99.5857 -85.3674 -81.3099 -2.2723 0.0031 0.0040 -10.8314 3.3869 7.4444 -2.2723 0.0031 0.0040 -125.0972 -7.7896 -0.0020 -21.3731 -9.8720 -0.0101 33.2624 -2.1876 -0.0030 0.0179 -4376.1347 -605.3305 -308.1706 -22.1432 0.0196 14.8441 -0.0108 -0.0085 0.0218 -771.5933 -714.8609 -175.3676 0.0379 -0.0032 -0.5870 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 0 186.14519999999993 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.288005 0.000000 6.491696 5.785450 0.000000 5.027847 4.293364 1.492569 0.000000 7.505678 6.691702 1.433337 2.574302 0.000000 7.102915 6.557840 1.425456 2.498072 2.463568 0.000000 8.841175 8.066056 2.449393 3.846134 1.419078 2.798751 0.000000 4.198194 3.803222 2.527889 1.431322 3.746760 3.014022 4.899675 0.000000 4.753086 3.731689 2.550870 1.424808 3.177440 3.691562 4.536219 2.453121 0.000000 7.463211 6.536704 2.602375 3.089549 1.522039 3.887133 2.524649 4.300243 3.143851 0.000000 8.506783 7.957707 2.474239 3.810902 2.860843 1.407986 2.439847 4.383961 4.914434 4.380732 0.000000 9.293171 8.629016 2.849523 4.340159 2.476100 2.435424 1.411006 5.172575 5.258463 3.843868 1.413274 0.000000 2.800932 2.547676 3.823763 2.469758 4.959730 4.363094 6.205971 1.401301 2.838456 5.245512 5.752774 6.552237 0.000000 3.572788 2.425480 3.837386 2.460661 4.543621 4.856086 5.923331 2.824537 1.405863 4.345366 6.167799 6.621347 2.465191 0.000000 2.312387 1.455795 4.333000 2.841090 5.280425 5.127759 6.637161 2.436165 2.444543 5.260087 6.521609 7.176039 1.422568 1.418530 0.000000 6.623575 6.213363 2.177346 2.673692 3.452461 1.095964 3.894549 2.745316 3.888367 4.773865 2.168047 3.427285 3.962411 4.825405 4.856651 0.000000 4.887994 4.706138 2.718449 2.181218 3.955203 2.780678 4.884053 1.095649 3.442154 4.739444 4.020610 4.930641 2.166429 3.919976 3.432364 2.397826 0.000000 5.707276 4.592395 2.770703 2.182046 2.976400 3.972374 4.243594 3.446390 1.093726 2.740468 4.993391 5.103433 3.931837 2.167256 3.434846 4.369131 4.347793 0.000000 9.659138 8.832372 3.439833 4.735872 2.168612 3.895396 1.096802 5.839646 5.256291 2.689374 3.431492 2.171135 7.099235 6.627824 7.436866 4.991266 5.863820 4.820712 0.000000 8.375824 7.486249 3.450032 4.090847 2.167804 4.590146 2.642540 5.196906 4.225732 1.103894 4.833999 4.031562 6.167154 5.373470 6.239472 5.555910 5.509270 3.815271 2.392088 0.000000 6.609945 5.720312 2.793594 2.774654 2.194043 4.179342 3.407723 3.793171 2.736632 1.102817 4.927705 4.618011 4.550665 3.713532 4.512544 4.902950 4.329968 2.615778 3.685304 1.786044 0.000000 7.663143 6.609809 3.154301 3.491617 2.188317 4.423941 3.070803 4.834889 3.130532 1.107232 4.918360 4.365629 5.652848 4.280392 5.419049 5.268263 5.428340 2.378730 3.127919 1.776346 1.779132 0.000000 9.094504 8.639408 3.462495 4.672414 3.955967 2.174568 3.437257 5.047806 5.813927 5.475821 1.095163 2.183838 6.371929 6.996273 7.237259 2.496088 4.544852 5.946620 4.342080 5.905168 6.005023 5.994960 0.000000 10.378864 9.723672 3.945020 5.435662 3.462359 3.432746 2.177239 6.239945 6.330896 4.701785 2.182953 1.095554 7.627014 7.703205 8.270790 4.337895 5.931859 6.114373 2.498624 4.707883 5.548201 5.176931 2.524229 0.000000 2.508471 2.785381 4.715223 3.473032 5.889069 5.068419 7.071776 2.188641 3.933605 6.222582 6.418520 7.313351 1.095556 3.447425 2.173567 4.526147 2.527381 5.026985 7.985263 7.088293 5.491717 6.698380 6.923927 8.359211 0.000000 3.860125 2.581046 4.737286 3.463489 5.272794 5.802244 6.638047 3.919394 2.190093 4.864288 7.063264 7.424796 3.445101 1.095420 2.165491 5.811052 5.014929 2.524334 7.246093 5.856803 4.256887 4.583250 7.910641 8.484024 4.331014 0.000000 1.7108599 0.2929126 0.2609449 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5788 LenP2D= 19811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.768560874178 -630.767662972302 0.000897901877 -628.427392128049 2.340270844252 -630.854882100796 -2.427489972746 -630.896325176193 -0.041443075398 -630.913850509974 -0.017525333781 -631.003733624553 -0.089883114579 -631.011888505224 -0.008154880670 -631.012371112513 -0.000482607289 -631.012476621461 -0.000105508948 -631.012480868356 -0.000004246896 -631.012374164945 0.000106703411 -631.012372986119 0.000001178826 -631.012375121318 -0.000002135198 -631.012375250328 -0.000000129011 -631.012375299528 -0.000000049199 -631.012375326067 -0.000000026540 -631.012375327467 -0.000000001400 -631.012375327567 -0.000000000100 -631.012375327573 -0.000000000006 -631.012375328 20 6.289881681063e+02 -3.231935272357e+03 1.090229335958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23759422e+00 -6.38843403e-03 -3.74892601e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032336464 0.046970413 -0.000023920 0.039476502 -0.042700078 -0.000000106 -0.012502363 -0.008358113 0.000027486 0.004250243 0.001142874 0.000057301 -0.003391766 0.019861740 -0.000048779 -0.003210706 -0.011143470 -0.000017408 -0.010226046 -0.000911277 0.000035942 0.005623756 -0.000600512 -0.007370755 0.005583430 -0.000593200 0.007311294 0.001351465 0.007482400 0.000031602 -0.006955185 -0.010706371 0.000021331 -0.012867674 -0.000430301 -0.000024290 0.001811587 -0.001949080 -0.016777265 0.001751990 -0.001940669 0.016717174 -0.051497499 -0.000440326 0.000057654 0.005221496 -0.003287311 0.000003679 -0.004106507 0.000376629 -0.003281355 -0.004110669 0.000382160 0.003313446 -0.000737279 0.006577113 -0.000001927 -0.004325769 0.003010403 0.000003733 0.007989808 0.001870433 -0.002649908 0.007987016 0.001873952 0.002623265 -0.003315867 -0.005802298 0.000001931 -0.006958446 -0.000164144 -0.000001714 0.005409687 -0.000262392 -0.003171682 0.005412332 -0.000258575 0.003163270 0.051497499 0.012297467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.052919970549 -631.052930306684 -0.000010336135 -631.052929947560 0.000000359124 -631.052930663928 -0.000000716368 -631.052930710069 -0.000000046141 -631.052930717778 -0.000000007709 -631.052930719031 -0.000000001253 -631.052930719034 -0.000000000003 -631.052930719036 -0.000000000002 -631.052930719 9 6.278796845232e+02 -3.190935098085e+03 1.070378496961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.794891 -14.088694 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3.725251 3.040221 2.949754 4.839423 57.411918 57.407002 57.413896 57.407153 57.405143 57.404549 57.398726 57.399730 57.393590 57.397280 57.396907 57.382732 57.380911 80.066150 105.848442 6.278796845232D+02 PT4707.500S 2017-05-16T04:57:14.000+02:00 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.159678 0.001586 0.210726 0.310923 0.281737 -0.392450 -0.433241 -0.381041 -0.381051 -0.838350 -0.242953 -0.236813 -0.367410 -0.367399 0.288095 0.255370 0.262315 0.262326 0.243930 0.229047 0.243219 0.243199 0.234489 0.233053 0.250172 0.250199 0.00000 -9.93452 -9.93325 -9.93207 -9.93107 -9.93035 -9.92052 -9.92045 -9.91842 -9.91690 -9.90438 -1.02355 -0.81460 -0.79210 -0.74086 -0.71427 -0.70145 -0.69079 -0.64156 -0.62294 -0.57778 -0.55696 -0.54338 -0.52923 -0.48280 -0.44983 -0.44354 -0.43039 -0.42100 -0.41127 -0.40003 -0.39734 -0.39046 -0.38408 -0.37749 -0.35819 -0.35282 -0.34386 -0.33780 -0.32475 -0.31515 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22.69293 22.75779 22.77326 31.44311 41.46144 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 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 -18.79489 -14.08869 -9.94830 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13275 0.85890 0.99283 0.92945 1.29422 0.93459 1.04930 0.42416 0.32350 0.28468 1.16037 0.82956 0.94954 0.84221 0.95564 0.77046 0.98281 0.15044 0.20858 0.15482 1.17435 0.81384 0.74988 0.47806 0.89464 0.90712 0.80105 -0.11463 -0.13752 0.21457 1.17442 0.81380 0.75826 0.48554 0.91790 0.77713 0.88050 -0.11294 0.15723 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0.26010 0.51544 0.25103 0.51554 0.25168 0.50721 0.22014 0.50963 0.23069 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.224377 -0.004415 0.218642 0.319704 0.266731 -0.381215 -0.372557 -0.373381 -0.353635 -0.828648 -0.247479 -0.233564 -0.299192 -0.325991 0.137427 0.250740 0.256858 0.248647 0.233239 0.234907 0.247382 0.231534 0.233525 0.232786 0.272650 0.259683 0.00000 -2.28734316e+00 3.17432304e-01 1.92030479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8138 0.8068 0.4881 5.8898 -108.6441 -81.3500 -85.3852 2.0780 2.3843 5.2679 -16.8510 10.4431 6.4079 2.0780 2.3843 5.2679 -214.3999 0.0634 16.1325 -13.1852 16.5416 16.0047 14.4424 1.3327 1.8673 -7.1799 -4982.3522 -646.5518 -351.8985 219.5053 129.4035 114.9749 -122.1810 38.3537 -116.2902 -779.0862 -821.6423 -168.8745 -34.2717 20.0690 42.2853 0 -631.0529307 4.033E-9 5.427E-6 -12.5283259,7.7641789,4.764147,1.5449701,1.7726623,3.9165381 C01 [X(C13H11N1O1)] -2.2873432 0.3174323 0.1920305 @ -0.000002858 0.000002928 0.000005556 0.000009404 -0.000002000 0.000002710 0.000000535 -0.000004886 -0.000003307 -0.000005184 0.000003439 0.000006394 0.000001109 0.000002904 -0.000000714 -0.000012074 -0.000003480 -0.000002355 -0.000008307 -0.000012030 -0.000001331 0.000019706 -0.000004598 0.000000808 0.000002745 0.000003552 -0.000000645 -0.000008299 0.000007709 -0.000007159 0.000011227 -0.000001316 0.000003777 0.000001394 0.000008129 -0.000001123 -0.000020271 -0.000005253 -0.000002807 0.000002040 -0.000001630 -0.000001299 -0.000006846 0.000006309 -0.000001961 0.000003980 0.000000273 0.000003004 -0.000002866 -0.000002333 0.000001746 -0.000002464 0.000005335 -0.000004707 0.000001341 0.000001893 -0.000001927 0.000000867 -0.000005457 -0.000001290 0.000006302 -0.000003096 0.000001895 0.000000548 0.000002141 -0.000000394 0.000000692 -0.000001803 0.000002464 0.000001167 -0.000002112 0.000000538 0.000006147 0.000001275 0.000002975 -0.000000034 0.000004105 -0.000000848 186.14519999999993 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000051170 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10598.inp" -scrdir="/scratch/" chk=000051170-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 000051170 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000084 0.000027 0.029137 0.007343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.948609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.6239949223 172 404 172 52 52 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 26 26 26 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 0 186.14519999999993 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.288005 0.000000 6.491696 5.785450 0.000000 5.027847 4.293363 1.492568 0.000000 7.505678 6.691701 1.433338 2.574302 0.000000 7.102916 6.557840 1.425456 2.498072 2.463568 0.000000 8.841175 8.066055 2.449393 3.846134 1.419078 2.798751 0.000000 4.198194 3.803221 2.527889 1.431323 3.746760 3.014022 4.899675 0.000000 4.753086 3.731688 2.550870 1.424808 3.177440 3.691563 4.536219 2.453122 0.000000 7.463210 6.536703 2.602375 3.089548 1.522039 3.887134 2.524649 4.300243 3.143851 0.000000 8.506783 7.957707 2.474239 3.810902 2.860844 1.407986 2.439847 4.383961 4.914434 4.380732 0.000000 9.293171 8.629015 2.849523 4.340159 2.476101 2.435423 1.411006 5.172575 5.258463 3.843869 1.413274 0.000000 2.800932 2.547676 3.823763 2.469758 4.959730 4.363094 6.205971 1.401301 2.838455 5.245512 5.752774 6.552237 0.000000 3.572788 2.425479 3.837386 2.460661 4.543621 4.856087 5.923331 2.824537 1.405863 4.345366 6.167799 6.621347 2.465190 0.000000 2.312387 1.455795 4.333000 2.841090 5.280424 5.127759 6.637160 2.436165 2.444543 5.260086 6.521608 7.176039 1.422568 1.418529 0.000000 6.623575 6.213363 2.177346 2.673692 3.452461 1.095964 3.894549 2.745316 3.888367 4.773864 2.168047 3.427284 3.962411 4.825405 4.856650 0.000000 4.887994 4.706137 2.718448 2.181218 3.955202 2.780678 4.884053 1.095649 3.442154 4.739443 4.020610 4.930641 2.166429 3.919976 3.432364 2.397826 0.000000 5.707275 4.592395 2.770703 2.182046 2.976399 3.972374 4.243593 3.446390 1.093726 2.740468 4.993391 5.103434 3.931836 2.167256 3.434846 4.369131 4.347793 0.000000 9.659138 8.832372 3.439834 4.735872 2.168612 3.895396 1.096802 5.839646 5.256292 2.689374 3.431493 2.171135 7.099235 6.627824 7.436866 4.991265 5.863820 4.820712 0.000000 8.375824 7.486249 3.450032 4.090847 2.167804 4.590147 2.642540 5.196906 4.225733 1.103895 4.833999 4.031562 6.167154 5.373470 6.239471 5.555910 5.509270 3.815271 2.392088 0.000000 6.609945 5.720312 2.793594 2.774654 2.194043 4.179343 3.407723 3.793172 2.736633 1.102817 4.927706 4.618011 4.550665 3.713533 4.512544 4.902951 4.329968 2.615777 3.685304 1.786043 0.000000 7.663143 6.609808 3.154301 3.491617 2.188317 4.423942 3.070803 4.834889 3.130533 1.107232 4.918360 4.365630 5.652848 4.280392 5.419049 5.268263 5.428340 2.378730 3.127919 1.776346 1.779131 0.000000 9.094504 8.639408 3.462495 4.672414 3.955968 2.174568 3.437257 5.047807 5.813928 5.475822 1.095163 2.183838 6.371929 6.996274 7.237259 2.496088 4.544853 5.946621 4.342080 5.905168 6.005023 5.994961 0.000000 10.378864 9.723672 3.945020 5.435661 3.462359 3.432745 2.177239 6.239945 6.330896 4.701785 2.182953 1.095554 7.627014 7.703205 8.270789 4.337894 5.931859 6.114373 2.498624 4.707884 5.548201 5.176931 2.524229 0.000000 2.508472 2.785381 4.715223 3.473032 5.889068 5.068419 7.071776 2.188640 3.933605 6.222581 6.418519 7.313351 1.095556 3.447425 2.173567 4.526146 2.527381 5.026985 7.985263 7.088292 5.491717 6.698380 6.923927 8.359210 0.000000 3.860125 2.581045 4.737286 3.463489 5.272794 5.802245 6.638047 3.919394 2.190093 4.864288 7.063264 7.424796 3.445101 1.095420 2.165491 5.811052 5.014929 2.524334 7.246094 5.856803 4.256887 4.583251 7.910642 8.484024 4.331013 0.000000 C13H11NO 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 0 186.14519999999993 AuxInfo=1/0/N:10,12,11,7,6,8,9,13,14,5,4,15,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s4;s4;s5;s6;s7s11;s8;s9;s2s13s14;s6;s8;s9;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7108598 0.2929126 0.2609449 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= 6328 NPrTT= 32733 LenC2= 5788 LenP2D= 19811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.834102318952 -630.900552272258 -0.066449953306 -630.969381259293 -0.068828987035 -629.932160960146 1.037220299146 -630.871545404150 -0.939384444004 -630.838169269883 0.033376134267 -631.050692860410 -0.212523590526 -631.051934967990 -0.001242107581 -631.052718138463 -0.000783170473 -631.052796220729 -0.000078082266 -631.052797174786 -0.000000954056 -631.052908095270 -0.000110920485 -631.052908040870 0.000000054400 -631.052908222634 -0.000000181764 -631.052908242708 -0.000000020074 -631.052908293732 -0.000000051024 -631.052908295731 -0.000000001999 -631.052908295846 -0.000000000116 -631.052908295856 -0.000000000010 -631.052908295869 -0.000000000013 -631.052908296 20 6.278798636375e+02 -3.190935607565e+03 1.070378840709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 1.26D+03 2.91D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 4.83D+02 7.61D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 2.15D+00 1.77D-01. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 3.23D-03 8.81D-03. 56 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 8.29D-07 8.89D-05. 10 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 4.80D-11 8.15D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 4.68D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.111 1.018 140.942 -3.275 6.854 77.862 630.042 -14.966 298.915 -19.260 28.889 138.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1276.400S 2017-05-16T05:02:50.000+02:00 -18.79489 -14.08869 -9.94829 -9.94724 -9.93466 -9.93452 -9.93323 -9.93207 -9.93107 -9.93034 -9.92052 -9.92045 -9.91842 -9.91689 -9.90438 -1.02355 -0.81460 -0.79209 -0.74085 -0.71426 -0.70145 -0.69078 -0.64156 -0.62293 -0.57778 -0.55696 -0.54338 -0.52923 -0.48280 -0.44983 -0.44354 -0.43038 -0.42100 -0.41127 -0.40003 -0.39734 -0.39046 -0.38408 -0.37749 -0.35819 -0.35282 -0.34386 -0.33780 -0.32475 -0.31515 -0.31112 -0.30753 -0.26383 -0.25371 -0.23427 -0.22455 -0.17065 -0.14205 -0.06545 -0.06011 -0.05028 -0.02163 0.06942 0.07627 0.08428 0.09312 0.09687 0.11853 0.12613 0.12894 0.13114 0.13489 0.14480 0.14928 0.15597 0.16471 0.16745 0.17765 0.19406 0.20325 0.20875 0.21284 0.22678 0.24420 0.24768 0.26446 0.26761 0.28131 0.28368 0.28543 0.30402 0.31261 0.31954 0.32296 0.33645 0.34264 0.34787 0.35246 0.36054 0.36639 0.36882 0.37635 0.38329 0.38852 0.39837 0.40167 0.40377 0.41320 0.41534 0.42984 0.43718 0.44444 0.45096 0.46434 0.46876 0.49419 0.51280 0.52656 0.54172 0.55141 0.55910 0.57595 0.59422 0.61111 0.61313 0.61933 0.63471 0.64024 0.65371 0.68170 0.69487 0.72033 0.72096 0.75755 0.75981 0.81908 0.86418 0.87548 0.89730 0.92610 0.93505 0.94144 0.96370 0.99474 1.00554 1.01424 1.03616 1.07245 1.09704 1.12254 1.15352 1.17602 1.18420 1.18597 1.22874 1.26966 1.29717 1.35879 1.38992 1.44461 1.47173 1.58794 22.25213 22.41658 22.51984 22.55025 22.56090 22.58513 22.61545 22.63289 22.66971 22.68764 22.69293 22.75779 22.77327 31.44311 41.46144 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.224374 -0.004406 0.218784 0.319831 0.266716 -0.381255 -0.372616 -0.373336 -0.353823 -0.828705 -0.247456 -0.233562 -0.299264 -0.325915 0.137386 0.250750 0.256837 0.248674 0.233260 0.234915 0.247378 0.231548 0.233516 0.232779 0.272673 0.259665 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 O N C C C C C C C C C C C C C -0.224374 -0.004406 0.218784 0.319831 0.266716 -0.130504 -0.139356 -0.116500 -0.105149 -0.114865 -0.013939 -0.000783 -0.026591 -0.066250 0.137386 0.00000 -2.30935612e+00 1.88794984e-01 2.41902503e-02 2.85111320e+02 1.01765859e+00 1.40942192e+02 -3.27482257e+00 6.85441973e+00 7.78622701e+01 -5.6263 -1.9239 -0.0007 -0.0001 0.0005 4.8555 51.7694 64.2283 90.2744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7563 64.1993 90.2734 128.8027 171.0589 177.7247 220.8642 226.0402 263.2897 328.3579 339.8062 411.7274 420.1301 459.6703 479.3713 511.9405 549.9182 560.3264 617.9757 643.4695 697.9345 726.4779 742.1398 769.5229 794.3992 815.1961 852.0657 856.5767 878.6317 954.4847 981.0978 988.1370 991.1904 991.7460 994.6160 1006.6676 1043.6790 1054.0509 1103.3422 1113.3650 1124.4247 1178.0011 1193.6871 1208.3721 1275.7824 1284.1628 1296.7995 1327.4315 1360.2237 1375.2962 1402.6509 1421.4904 1431.7863 1466.9198 1473.6173 1477.7455 1496.4532 1562.1475 1579.3455 1603.7671 1609.8820 2978.4682 3059.1178 3093.5309 3121.7326 3130.3507 3136.4675 3145.0161 3148.0914 3158.2592 3164.8470 3170.8166 6.2425 4.1614 4.8016 6.7290 1.5155 1.8491 6.3119 4.8690 6.3117 3.7799 4.2106 2.9665 3.4704 2.9642 6.4496 3.6234 4.0916 3.5447 6.9511 6.8777 6.1604 3.6332 2.0715 1.7015 4.7004 6.5656 1.2416 1.5193 1.3405 1.3735 1.3685 1.5681 1.9661 1.9245 1.5148 2.5855 1.5478 2.2191 1.6943 2.0686 1.5982 1.0735 1.3397 2.3613 2.0685 1.7708 1.4601 5.6862 5.1298 7.2331 1.2195 4.0372 2.2088 2.1535 1.1704 1.1063 2.5398 6.6682 6.5054 6.2479 6.1602 1.0402 1.0938 1.0995 1.0866 1.0882 1.0876 1.0939 1.0880 1.0960 1.1009 1.0967 0.0099 0.0101 0.0231 0.0658 0.0261 0.0344 0.1814 0.1466 0.2578 0.2401 0.2865 0.2963 0.3609 0.3690 0.8732 0.5595 0.7290 0.6557 1.5640 1.6778 1.7680 1.1298 0.6722 0.5936 1.7477 2.5707 0.5311 0.6568 0.6097 0.7373 0.7761 0.9021 1.1381 1.1153 0.8829 1.5437 0.9933 1.4526 1.2153 1.5108 1.1905 0.8777 1.1247 2.0314 1.9836 1.7205 1.4467 5.9033 5.5920 8.0606 1.4136 4.8064 2.6679 2.7302 1.4975 1.4234 3.3510 9.5875 9.5605 9.4683 9.4066 5.4368 6.0306 6.1993 6.2388 6.2826 6.3038 6.3748 6.3527 6.4410 6.4969 6.4965 1.0479 0.5396 1.1228 0.9400 0.7085 0.3591 1.0331 5.1218 1.8934 0.7421 1.8963 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