Gaussian 09 GINC-KIMIK2030 CBGUSER 000028419 EM64L-G09RevD.01 30-Apr-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 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11835.inp" -scrdir="/scratch/" chk=000028419.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 000028419 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 16 16 14 14 12 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 7 13 8 14 5 13 6 14 7 11 8 12 15 16 11 17 21 12 18 22 23 24 19 20 17 25 18 26 27 28 20 29 30 31 32 33 34 35 36 1.3656 1.3625 1.3655 1.3543 1.3739 1.315 1.3739 1.3058 1.3871 1.4023 1.3871 1.4022 1.3894 1.3894 1.4025 1.4004 1.4935 1.4024 1.4003 1.4936 1.0854 1.0855 1.417 1.4335 1.3991 1.0828 1.399 1.0828 1.0881 1.0882 1.3768 1.0882 1.0879 1.0945 1.0953 1.0954 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 8 5 6 3 3 7 4 4 8 1 1 5 2 2 6 11 11 17 12 12 18 5 5 9 6 6 10 1 1 3 2 2 4 7 7 17 8 8 18 9 9 15 10 10 16 13 13 20 14 14 19 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 4 5 5 5 6 6 6 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 13 14 7 11 11 8 12 12 5 15 15 6 16 16 17 21 21 18 22 22 9 23 23 10 24 24 3 19 19 4 20 20 17 25 25 18 26 26 15 27 27 16 28 28 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.582 102.9843 103.3136 102.7155 109.662 131.4416 118.8964 109.6605 131.4458 118.8937 107.7874 127.4648 124.7479 107.7851 127.4759 124.739 121.2409 119.3119 119.4472 121.2388 119.3151 119.4461 118.0237 120.6028 121.3734 118.0322 120.603 121.3647 115.655 120.3781 123.9669 116.8546 119.774 123.3714 115.6319 122.3312 122.0369 115.6407 122.3242 122.0351 121.4593 119.9988 118.5419 121.4556 120.0064 118.5379 126.2132 115.7621 118.0203 125.4318 116.0153 118.5468 110.0384 111.0213 111.2941 108.8067 108.6119 106.9683 111.2743 111.0316 110.0385 106.9682 108.6288 108.7997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 7 7 14 14 8 8 13 13 5 5 14 14 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 2 2 6 6 17 17 21 21 11 11 21 21 11 11 11 17 17 17 18 18 22 22 12 12 22 22 12 12 12 18 18 18 1 1 3 3 2 2 4 4 7 7 25 25 8 8 26 26 13 13 29 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 7 7 13 13 8 8 14 14 5 5 13 13 6 6 14 14 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 21 21 21 21 21 21 12 12 12 12 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 20 20 20 20 5 15 3 19 6 16 4 20 7 11 1 19 8 12 2 20 1 15 1 15 9 23 9 23 2 16 2 16 10 24 10 24 17 25 17 25 18 26 18 26 5 23 5 23 15 27 15 27 31 32 33 31 32 33 6 24 6 24 16 28 16 28 34 35 36 34 35 36 20 29 20 29 19 30 19 30 9 27 9 27 10 28 10 28 14 30 14 30 -0.0189 179.9978 0.0243 -179.994 -0.0211 179.9917 0.0261 -179.9929 0.0051 179.9867 -0.0186 -179.9996 0.0036 179.9919 -0.0189 -179.9992 0.0092 179.9931 -179.975 0.0088 -179.9909 0.1178 -0.0107 -179.902 0.0116 179.9993 -179.9783 0.0094 -179.9893 -0.1139 -0.002 179.8734 179.9767 -0.0432 -0.0039 179.9761 179.9744 0.0219 -0.0109 -179.9633 0.0086 179.899 179.9487 -0.1609 -0.004 -179.8935 -179.944 0.1665 93.6467 -145.8374 -26.8025 -86.4121 34.1039 153.1387 -0.003 -179.8774 179.9444 0.07 0.0012 179.8706 -179.9461 -0.0767 27.2711 146.2997 -93.1864 -152.7806 -33.752 86.7619 -177.9171 1.2985 2.0631 -178.7213 -177.1158 1.9697 2.8639 -178.0506 0.0014 179.8924 -179.9787 -0.0877 0.0053 -179.8659 179.958 0.0867 178.762 -0.3024 -0.4378 -179.5022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9641 LenP2D= 30762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00851 0.01511 0.01586 0.01634 0.01802 0.01944 0.02038 0.02058 0.02070 0.02071 0.02093 0.02105 0.02109 0.02109 0.02126 0.02132 0.02142 0.02152 0.02164 0.02186 0.02200 0.02205 0.02212 0.02240 0.02281 0.02396 0.02584 0.03114 0.07096 0.07180 0.07236 0.07244 0.12626 0.15449 0.15559 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16010 0.16031 0.16165 0.16209 0.16475 0.20696 0.22010 0.22303 0.22451 0.23426 0.23476 0.23546 0.24494 0.24661 0.24972 0.25000 0.25001 0.25052 0.25782 0.27736 0.33064 0.33290 0.33602 0.34201 0.34204 0.34218 0.34257 0.34299 0.34517 0.35025 0.35033 0.35038 0.35334 0.35352 0.35544 0.35658 0.36026 0.38772 0.39917 0.40950 0.41459 0.41970 0.42122 0.43344 0.44620 0.44886 0.45316 0.45437 0.45604 0.46578 0.46828 0.47201 0.47439 0.50150 0.50594 0.52139 0.53456 0.58990 0.62382 RFO step: Lambda=-1.57657248D-08. 1 2 3 0.00091815 0.00000108 0.00000000 0.00000104 0.00000004 0.00000004 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 R33 R34 R35 R36 R37 R38 R39 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66235 2.73198 2.66225 2.73237 2.66970 2.52355 2.66969 2.52347 2.69567 2.66996 2.69568 2.66995 2.64519 2.64521 2.67143 2.70828 2.87148 2.67143 2.70827 2.87148 2.06746 2.06746 2.72051 2.72047 2.66990 2.06516 2.66990 2.06516 2.07209 2.07209 2.59724 2.06934 2.06934 2.09039 2.09053 2.08439 2.08440 2.09052 2.09039 1.80735 1.80729 1.84161 1.84169 1.90796 2.28043 2.09480 1.90795 2.28039 2.09485 1.88441 2.24812 2.15066 1.88449 2.24810 2.15059 2.09133 2.10845 2.08340 2.09132 2.10845 2.08341 2.06585 2.09999 2.11735 2.06584 2.09999 2.11735 1.98345 2.02154 2.27820 1.98336 2.02141 2.27841 2.02131 2.13324 2.12863 2.02135 2.13323 2.12861 2.14242 2.06836 2.07240 2.14243 2.06837 2.07239 2.14150 2.04177 2.09991 2.14155 2.04176 2.09988 1.94232 1.94241 1.94680 1.86941 1.87981 1.87960 1.94680 1.94241 1.94231 1.87960 1.87980 1.86941 -0.00009 3.14128 0.00026 -3.14144 0.00000 -3.14136 -0.00008 3.14152 0.00025 -3.14105 -0.00032 3.14140 -0.00012 3.14115 0.00013 -3.14148 -0.00010 -3.14148 3.14124 -0.00014 3.14139 0.00024 0.00012 -3.14103 0.00008 3.14145 -3.14124 0.00014 -3.14136 -0.00024 -0.00012 3.14101 -3.14122 0.00019 0.00011 3.14153 3.14122 -0.00020 -0.00011 -3.14153 -0.00008 3.14106 -3.14144 -0.00030 0.00006 -3.14134 3.14143 0.00002 2.10405 -2.09544 0.00420 -1.03731 1.04638 -3.13716 0.00008 -3.14104 3.14139 0.00027 -0.00005 3.14134 -3.14137 0.00002 -0.00380 2.09585 -2.10364 3.13752 -1.04602 1.03768 -3.14148 0.00012 -0.00002 3.14159 -3.14095 0.00064 0.00065 -3.14094 -0.00007 3.14133 -3.14149 -0.00009 0.00006 -3.14133 3.14149 0.00010 -3.14154 0.00005 0.00004 -3.14155 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00005 -0.00003 -0.00004 0.00005 0.00001 -0.00003 0.00005 -0.00004 0.00001 0.00005 -0.00004 0.00012 0.00013 -0.00032 -0.00012 0.00002 -0.00002 0.00006 0.00001 -0.00029 -0.00011 0.00038 0.00014 0.00012 -0.00002 -0.00011 -0.00006 0.00010 0.00009 -0.00006 -0.00007 -0.00014 -0.00018 0.00006 0.00001 -0.00009 -0.00005 0.00003 0.00007 0.00010 0.00016 -0.00005 0.00001 0.00003 0.00007 0.00004 0.00008 0.00000 -0.00006 -0.00005 -0.00010 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00006 0.00262 0.00258 0.00260 0.00263 0.00259 0.00261 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00007 -0.00001 0.00006 -0.00267 -0.00264 -0.00269 -0.00266 -0.00263 -0.00268 -0.00026 -0.00025 -0.00002 -0.00001 -0.00016 -0.00015 -0.00022 -0.00021 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 2.66234 2.73200 2.66228 2.73224 2.66975 2.52352 2.66974 2.52346 2.69567 2.66997 2.69568 2.66996 2.64520 2.64522 2.67144 2.70826 2.87150 2.67144 2.70826 2.87150 2.06745 2.06745 2.72053 2.72051 2.66990 2.06516 2.66989 2.06516 2.07210 2.07210 2.59721 2.06935 2.06935 2.09041 2.09055 2.08436 2.08436 2.09055 2.09041 1.80735 1.80731 1.84161 1.84166 1.90795 2.28045 2.09478 1.90793 2.28043 2.09482 1.88442 2.24809 2.15068 1.88447 2.24808 2.15063 2.09135 2.10849 2.08334 2.09134 2.10850 2.08334 2.06583 2.10003 2.11732 2.06583 2.10002 2.11733 1.98346 2.02151 2.27822 1.98340 2.02143 2.27836 2.02130 2.13326 2.12862 2.02132 2.13325 2.12862 2.14242 2.06838 2.07239 2.14242 2.06838 2.07238 2.14155 2.04172 2.09992 2.14157 2.04172 2.09990 1.94228 1.94246 1.94677 1.86937 1.87986 1.87961 1.94677 1.94247 1.94227 1.87961 1.87985 1.86937 0.00003 3.14141 -0.00006 -3.14155 0.00002 -3.14138 -0.00002 3.14153 -0.00004 -3.14116 0.00006 3.14154 0.00000 3.14113 0.00002 -3.14153 0.00000 -3.14139 3.14118 -0.00021 3.14126 0.00006 0.00018 -3.14102 -0.00001 3.14140 -3.14121 0.00021 -3.14126 -0.00008 -0.00017 3.14102 -3.14119 0.00027 0.00015 -3.14157 3.14122 -0.00026 -0.00015 3.14156 -0.00011 3.14109 -3.14146 -0.00027 0.00006 -3.14140 3.14141 -0.00004 2.10667 -2.09286 0.00681 -1.03468 1.04897 -3.13454 0.00009 -3.14109 3.14142 0.00024 -0.00005 3.14141 -3.14138 0.00008 -0.00648 2.09320 -2.10633 3.13485 -1.04865 1.03500 3.14144 -0.00013 -0.00004 3.14158 -3.14111 0.00049 0.00043 -3.14115 -0.00008 3.14138 -3.14154 -0.00009 0.00008 -3.14139 3.14155 0.00009 -3.14156 0.00003 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.005346 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.094356e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 7 13 8 14 5 13 6 14 7 11 8 12 15 16 11 17 21 12 18 22 23 24 19 20 17 25 18 26 27 28 20 29 30 31 32 33 34 35 36 1.4089 1.4457 1.4088 1.4459 1.4127 1.3354 1.4127 1.3354 1.4265 1.4129 1.4265 1.4129 1.3998 1.3998 1.4137 1.4332 1.5195 1.4137 1.4332 1.5195 1.0941 1.0941 1.4396 1.4396 1.4128 1.0928 1.4128 1.0928 1.0965 1.0965 1.3744 1.095 1.095 1.1062 1.1063 1.103 1.103 1.1063 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 8 5 6 3 3 7 4 4 8 1 1 5 2 2 6 11 11 17 12 12 18 5 5 9 6 6 10 1 1 3 2 2 4 7 7 17 8 8 18 9 9 15 10 10 16 13 13 20 14 14 19 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 4 5 5 5 6 6 6 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 13 14 7 11 11 8 12 12 5 15 15 6 16 16 17 21 21 18 22 22 9 23 23 10 24 24 3 19 19 4 20 20 17 25 25 18 26 26 15 27 27 16 28 28 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.5534 103.5499 105.5164 105.5209 109.3182 130.6588 120.023 109.3174 130.6566 120.026 107.9689 128.8075 123.2236 107.9736 128.8068 123.2196 119.8245 120.8055 119.37 119.8236 120.8056 119.3708 118.3644 120.3206 121.315 118.364 120.3206 121.3154 113.6431 115.8255 130.5314 113.6383 115.8182 130.5435 115.8128 122.2258 121.9614 115.8146 122.2249 121.9605 122.7518 118.5086 118.7397 122.7522 118.5087 118.7391 122.699 116.9849 120.3161 122.702 116.984 120.314 111.2865 111.2918 111.5435 107.1094 107.705 107.6931 111.5436 111.2921 111.2862 107.6933 107.7047 107.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 7 7 14 14 8 8 13 13 5 5 14 14 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 2 2 6 6 17 17 21 21 11 11 21 21 11 11 11 17 17 17 18 18 22 22 12 12 22 22 12 12 12 18 18 18 1 1 3 3 2 2 4 4 7 7 25 25 8 8 26 26 13 13 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 7 7 13 13 8 8 14 14 5 5 13 13 6 6 14 14 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 21 21 21 21 21 21 12 12 12 12 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 20 20 20 5 15 3 19 6 16 4 20 7 11 1 19 8 12 2 20 1 15 1 15 9 23 9 23 2 16 2 16 10 24 10 24 17 25 17 25 18 26 18 26 5 23 5 23 15 27 15 27 31 32 33 31 32 33 6 24 6 24 16 28 16 28 34 35 36 34 35 36 20 29 20 29 19 30 19 30 9 27 9 27 10 28 10 28 14 30 14 -0.005 179.982 0.015 -179.991 0.0 -179.9868 -0.0047 179.9959 0.0145 -179.9687 -0.0184 179.9887 -0.007 179.9747 0.0073 -179.9934 -0.0055 -179.9935 179.9797 -0.0082 179.9886 0.0139 0.0069 -179.9678 0.0043 179.992 -179.9797 0.008 -179.9869 -0.0137 -0.0068 179.9664 -179.9787 0.0111 0.0065 -180.0036 179.9789 -0.0116 -0.0061 180.0035 -0.0047 179.9697 -179.9914 -0.017 0.0035 -179.9857 179.9904 0.0012 120.5531 -120.0598 0.2409 -59.4337 59.9534 -179.7459 0.0043 -179.9686 179.9886 0.0157 -0.0028 179.9856 -179.9873 0.0012 -0.2179 120.0832 -120.5296 179.7664 -59.9324 59.4547 180.0063 0.007 -0.001 179.9997 -179.9633 0.0366 0.0375 -179.9627 -0.0042 179.985 -179.9941 -0.0049 0.0035 -179.9849 179.994 0.0055 -179.9972 0.0029 0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.097471 0.000000 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6.204603 11.063733 5.772310 12.342975 4.477130 12.325766 4.818195 14.757902 2.180265 13.623834 3.284587 10.226126 6.606937 13.546559 4.211793 14.702456 2.866776 8.797735 8.033804 16.151963 1.106257 13.798238 3.553476 13.678489 4.971713 15.677905 2.778743 8.453139 8.625823 16.699770 16.792447 16.178035 1.783858 0.000000 11.024616 6.204239 11.065170 5.774642 12.344753 4.478691 12.328167 4.817668 14.759896 2.180139 13.625447 3.287031 10.228114 6.608113 13.549295 4.209207 14.704965 2.863418 8.799774 8.035056 16.153832 1.106188 13.799475 3.557508 13.681630 4.968044 15.680649 2.772839 8.455830 8.626424 16.796090 16.699629 16.180016 1.783931 1.779746 0.000000 1.4354142 0.0774262 0.0735318 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9459 LenP2D= 30227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.641522924921 -952.757412095162 -0.115889170241 -952.875717290386 -0.118305195224 -952.232524207989 0.643193082396 -952.923459613093 -0.690935405104 -952.985271237039 -0.061811623945 -952.986471474875 -0.001200237837 -952.986471808026 -0.000000333151 -952.986500866073 -0.000029058047 -952.986585543876 -0.000084677803 -952.986585354902 0.000000188975 -952.986585825400 -0.000000470498 -952.986585858790 -0.000000033390 -952.986585890005 -0.000000031215 -952.986585891379 -0.000000001374 -952.986585891422 -0.000000000042 -952.986585891440 -0.000000000018 -952.986585891 17 9.502399840398e+02 -5.266775839782e+03 1.840031332899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18418928e-02 1.11680450e-02 4.73782100e-02 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 8 8 7 7 6 6 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 1 1 1 1 -0.010725713 0.042641872 0.001220251 0.006475194 -0.044157427 0.000946405 -0.002267019 -0.027038969 -0.000824393 -0.002615113 0.032256612 -0.001040611 0.028451967 -0.027022368 -0.001275949 -0.031594289 0.028348514 0.000156133 0.031025266 0.025995718 0.001255022 -0.035095934 -0.025970724 0.001443791 -0.000059738 -0.018030763 0.001724550 -0.000108476 0.017540062 -0.002870612 -0.001042477 -0.002344036 -0.000194179 0.001350236 0.002219726 -0.000090573 -0.047937295 -0.027968097 -0.001805611 0.075160077 0.020818908 -0.002068636 -0.000606951 0.004668820 -0.000419852 0.000708585 -0.004483239 0.000809758 0.000843356 0.017345943 0.000308685 -0.001241555 -0.017138817 0.000928839 -0.028958801 0.014332473 0.000671424 0.018255970 -0.012284899 0.000991687 0.005918563 -0.003907889 0.003283488 -0.005920123 0.003669945 -0.003458079 -0.000009505 -0.005887656 0.000249335 0.000085430 0.005761289 -0.000637635 -0.000470703 0.006948819 0.000355566 0.000372560 -0.006950498 0.000116554 0.005260547 0.000960302 0.000460560 -0.005254997 -0.000881688 -0.000273970 -0.003749278 0.005758890 0.000098928 0.003469562 -0.005830809 0.000089209 0.005814369 -0.002413650 -0.005962972 0.005977689 0.002542445 0.000936386 0.000054561 -0.005816135 -0.000196668 0.000019099 0.005876819 -0.000254247 -0.006023661 -0.002530851 -0.000571518 -0.005561401 0.002971357 0.005898931 0.075160077 0.015319084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.016650396516 -953.016688373459 -0.000037976943 -953.016688352369 0.000000021089 -953.016688388765 -0.000000036396 -953.016688394730 -0.000000005964 -953.016688395717 -0.000000000987 -953.016688395762 -0.000000000045 -953.016688395791 -0.000000000029 -953.016688396 8 9.484769662124e+02 -5.203593952274e+03 1.809649906620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.837290 -18.837270 -14.013932 -14.013922 -10.002397 -10.002394 -9.972118 -9.972111 -9.947616 -9.947614 -9.936238 -9.935783 -9.927560 -9.927555 -9.925082 -9.925073 -9.918683 -9.918680 -9.915751 -9.915747 -9.898512 -9.898510 -1.033331 -1.033169 -0.861469 -0.860648 -0.793382 -0.790125 -0.752854 -0.717182 -0.706742 -0.692845 -0.677782 -0.652287 -0.629975 -0.606852 -0.566282 -0.563158 -0.556882 -0.548382 -0.541674 -0.507413 -0.482222 -0.464248 -0.456432 -0.454846 -0.429445 -0.428572 -0.424039 -0.420307 -0.408292 -0.407005 -0.404501 -0.393566 -0.378523 -0.378097 -0.365422 -0.364617 -0.354810 -0.341560 -0.341321 -0.330395 -0.328896 -0.327277 -0.313694 -0.313471 -0.313360 -0.306880 -0.301879 -0.270527 -0.243953 -0.242723 -0.231391 -0.221705 -0.221564 -0.198622 -0.118528 -0.054010 -0.038996 -0.035113 -0.032464 -0.001662 0.047579 0.055132 0.069244 0.079235 0.080893 0.094359 0.097424 0.098417 0.099451 0.115201 0.119918 0.128218 0.128830 0.141244 0.143648 0.146363 0.154481 0.155175 0.156081 0.161628 0.164012 0.171984 0.175305 0.175342 0.189120 0.197221 0.206463 0.215635 0.232400 0.235899 0.240145 0.240906 0.248240 0.254470 0.255594 0.265261 0.265565 0.267316 0.269872 0.287027 0.298475 0.308870 0.311047 0.311612 0.311781 0.326549 0.327865 0.333791 0.339497 0.347916 0.348369 0.356770 0.358970 0.359002 0.362000 0.364009 0.365413 0.368719 0.372170 0.375754 0.377203 0.391950 0.394715 0.398933 0.406907 0.409791 0.416045 0.425339 0.429131 0.431605 0.432762 0.435690 0.458813 0.460906 0.476790 0.489790 0.493713 0.495284 0.504020 0.507504 0.509357 0.521225 0.555205 0.572716 0.601188 0.601887 0.609817 0.613708 0.619132 0.619575 0.636728 0.639366 0.662217 0.662437 0.668273 0.701552 0.703309 0.725712 0.734744 0.751909 0.763231 0.774266 0.790716 0.797133 0.830889 0.870769 0.878756 0.883400 0.903250 0.905609 0.931730 0.935597 0.953374 0.956299 0.964777 0.966685 0.976199 1.004889 1.024650 1.030845 1.061890 1.062538 1.069255 1.077167 1.084141 1.085284 1.109418 1.110437 1.168631 1.169159 1.174940 1.197773 1.266860 1.268845 1.289041 1.311763 1.328512 1.390708 1.419611 1.420403 1.451538 1.503224 1.765612 1.772336 22.274752 22.345257 22.416869 22.448256 22.517946 22.524470 22.567059 22.569629 22.602503 22.606981 22.607743 22.638225 22.638667 22.682261 22.685537 22.727735 22.766802 22.767144 31.530302 31.543610 41.519971 41.528306 29.115429 29.115436 22.045995 22.046072 15.954309 15.954634 15.953053 15.953106 15.952529 15.952768 15.952285 15.955347 15.956738 15.956811 15.954808 15.954846 15.955541 15.955567 15.953945 15.954293 15.955954 15.955976 2.373173 2.375458 2.210682 2.212593 1.551368 1.550384 1.589237 1.647903 1.615744 1.678928 1.700918 1.541645 1.634499 1.675729 1.634431 1.597316 1.767414 1.578537 1.608706 1.777361 1.388657 1.640840 1.522192 1.489479 1.446071 1.431970 1.340089 1.375120 1.475010 1.245822 1.262469 1.616087 0.943805 0.955053 1.606718 1.627740 1.402000 1.455389 1.436205 1.481053 1.479082 1.057048 1.232146 1.701323 1.701788 1.742356 1.616376 1.192145 1.981883 1.996425 1.273246 1.432600 1.421460 1.441362 1.700359 1.561912 1.540681 1.669601 1.587996 1.965202 1.842746 2.354907 1.842699 1.614694 1.833658 1.118447 1.859810 1.373496 1.888828 1.166602 1.463200 1.381929 1.246151 1.418786 1.248119 1.431311 1.296232 1.489124 1.746325 1.740687 1.380288 1.405450 0.907697 0.907901 1.460111 1.709677 1.428318 1.283881 1.800849 1.628253 1.393723 1.420767 1.522671 1.276726 1.380093 1.110250 1.163903 1.301685 1.323759 1.315219 1.394747 1.488102 1.685454 1.337529 1.902940 2.135529 2.026973 1.332634 1.811875 1.792630 1.346358 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0.51494 0.24959 0.50590 0.20050 0.50589 0.20049 0.50781 0.26014 0.50776 0.26003 0.51126 0.25902 0.51126 0.25902 0.50776 0.26004 0.50780 0.26013 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 30 31 32 33 34 35 36 O O N N C C 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 H H H H -0.256133 -0.256191 -0.061360 -0.061293 0.053594 0.053608 0.207761 0.207779 0.472099 0.472102 -0.537253 -0.537255 0.207448 0.207389 -0.354676 -0.354683 -0.332021 -0.332014 -0.320886 -0.320823 -0.817070 -0.817069 0.260634 0.260636 0.254773 0.254767 0.235472 0.235468 0.293600 0.293620 0.232055 0.232211 0.229723 0.229722 0.232203 0.232062 0.00000 2.61297887e-04 9.17610109e-05 1.41967892e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 0.0002 0.0004 0.0008 -73.0842 -121.8199 -132.3157 1.7010 -0.2443 -0.3719 35.9891 -12.7466 -23.2424 1.7010 -0.2443 -0.3719 -0.2606 -1.6716 -1.0364 -0.1317 -0.3371 -0.1899 -0.1696 -0.6055 -0.3205 0.0273 -14176.3990 -976.8549 -153.9951 110.1456 9.6279 145.3305 10.8860 23.9328 17.2722 -2825.7069 -3143.9027 -218.4365 -11.5391 4.7006 32.7088 0 -953.0166884 8.266E-9 1.261E-5 26.756989,-9.476821,-17.280168,1.2646633,-0.181634,-0.2765003 C01 [X(C18H14N2O2)] 0.0002613 0.0000918 0.000142 @ 0.000021002 0.000014183 -0.000020257 0.000028874 0.000040617 -0.000000998 -0.000027136 0.000013657 -0.000026066 0.000031086 0.000002091 0.000009319 0.000017216 0.000000778 0.000017362 -0.000009574 0.000001475 -0.000008712 -0.000016438 -0.000002271 -0.000002539 -0.000008079 0.000002554 0.000004571 -0.000015820 -0.000002639 0.000003921 0.000017980 0.000005479 -0.000003505 -0.000003662 -0.000006778 -0.000002369 0.000000057 0.000004157 0.000004441 0.000002885 -0.000034787 0.000026852 -0.000046714 -0.000041859 -0.000002952 0.000006081 0.000004210 -0.000004524 -0.000004248 -0.000004473 0.000004684 0.000002862 -0.000009427 -0.000003676 -0.000002741 0.000007301 0.000004760 -0.000011825 -0.000011323 0.000000614 0.000019463 0.000017072 -0.000002916 0.000001732 -0.000014879 0.000015258 -0.000001776 0.000014351 -0.000016035 0.000003662 0.000003606 0.000003985 -0.000003543 -0.000003580 -0.000004481 0.000001827 -0.000002513 0.000001648 -0.000001605 0.000002428 -0.000001612 0.000002567 0.000001720 0.000001405 -0.000002693 -0.000001008 -0.000001891 0.000002787 0.000003739 0.000001019 -0.000003706 -0.000003416 0.000002672 0.000008843 0.000004496 -0.000010065 0.000004059 -0.000002215 -0.000003839 -0.000004234 0.000011964 -0.000002475 0.000004219 -0.000012315 0.000002696 -0.000004555 0.000002368 0.000003773 -0.000008853 -0.000004762 0.000009933 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000028419 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1230.inp" -scrdir="/scratch/" chk=000028419-Freq.chk nprocshared=4 mem=3GB #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 000028419 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 16 16 14 14 12 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 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 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| 0.000043 0.000015 0.009657 0.001944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.159155e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.4503746355 248 584 248 76 76 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 36 36 36 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 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161194 0.000000 2.328487 5.318782 0.000000 5.319137 2.328563 5.428297 0.000000 2.293413 6.716932 1.412744 6.643577 0.000000 6.717244 2.293441 6.643452 1.412738 7.924509 0.000000 1.408856 7.150732 2.316045 6.596182 1.426488 7.968964 0.000000 7.150801 1.408804 6.595828 2.316033 7.968685 1.426491 8.262943 0.000000 4.186993 9.110432 3.793680 9.049681 2.427434 10.347017 2.798232 10.385504 0.000000 9.110781 4.187001 9.049516 3.793655 10.346987 2.427425 10.385804 2.798283 12.771370 0.000000 3.628518 7.824051 2.567708 7.971565 1.412880 9.209075 2.459259 9.137375 1.413659 11.617187 0.000000 7.824462 3.628540 7.971485 2.567676 9.209150 1.412875 9.137759 2.459294 11.617318 1.413660 10.526638 0.000000 1.445701 4.910939 1.335406 4.492043 2.188270 5.817113 2.242672 6.027927 4.562116 8.244373 3.577963 7.059189 0.000000 4.910912 1.445909 4.491797 1.335361 5.816928 2.188296 6.027906 2.242741 8.244196 4.562161 7.058972 3.577966 3.801944 0.000000 2.532998 8.532772 3.653855 7.850491 2.486427 9.244690 1.399775 9.613717 2.498191 11.643108 2.900837 10.355656 3.622330 7.372257 0.000000 8.532830 2.532953 7.850099 3.653833 9.244355 2.486394 9.613684 1.399786 11.642724 2.498195 10.355186 2.900827 7.372271 3.622426 10.976749 0.000000 3.743469 9.399171 4.188816 8.976046 2.797662 10.341849 2.382813 10.575376 1.433159 12.762544 2.463253 11.520458 4.556159 8.357468 1.412849 11.900667 0.000000 9.399355 3.743440 8.975735 4.188784 10.341628 2.797629 10.575481 2.382844 12.762302 1.433156 11.520108 2.463240 8.357547 4.556229 11.900830 1.412849 12.913516 0.000000 2.444573 3.734838 2.520828 3.053468 3.611910 4.392977 3.588766 4.712097 6.001213 6.817990 4.976551 5.620008 1.439633 2.469697 4.909848 6.089579 5.951698 6.993005 0.000000 3.734716 2.444633 3.053237 2.520890 4.392782 3.611944 4.712007 3.588745 6.817802 6.001240 5.619806 4.976576 2.469682 1.439611 6.089481 4.909850 6.992871 5.951705 1.374399 0.000000 5.706019 10.369858 5.111223 10.475064 3.832946 11.739845 4.316988 11.688195 1.519522 14.154880 2.550992 13.038988 6.011869 9.602061 3.869399 12.898943 2.549314 14.070976 7.443388 8.164286 0.000000 10.370285 5.706027 10.474942 5.111193 11.739883 3.832938 11.688584 4.317039 14.154972 1.519522 13.038928 2.550993 9.602269 6.011899 12.899441 3.869407 14.071331 2.549321 8.164485 7.443415 15.563864 0.000000 4.473401 7.809927 2.888484 8.271648 2.180344 9.416654 3.453533 9.178053 2.191590 11.780390 1.094052 10.781315 4.118139 7.231658 3.994824 10.310662 3.465125 11.549745 5.408537 5.806997 2.785218 13.243356 0.000000 7.810448 4.473424 8.271664 2.888435 9.416861 2.180339 9.178574 3.453557 11.780692 2.191595 10.781467 1.094051 7.231925 4.118093 10.311291 3.994813 11.550270 3.465117 5.807207 5.408550 13.243603 2.785227 11.138249 0.000000 2.870718 9.030538 4.501597 8.079831 3.482161 9.491516 2.187496 10.008273 3.493137 11.839317 3.993674 10.501102 4.196498 7.773514 1.092837 11.395736 2.196605 12.221674 5.313108 6.597407 4.745744 13.015940 5.087657 10.342397 0.000000 9.030496 2.870665 8.079353 4.501590 9.491056 3.482136 10.008113 2.187497 11.838766 3.493134 10.500481 3.993664 7.773475 4.196625 11.395592 1.092837 12.221349 2.196596 6.597482 5.313116 13.015257 4.745743 10.341611 5.087646 11.900500 0.000000 4.672054 10.472112 5.284280 9.966335 3.893956 11.346974 3.381660 11.628249 2.180905 13.759232 3.445194 12.492220 5.600689 9.400704 2.165239 12.964150 1.096502 13.953223 6.970381 8.054302 2.725721 15.040231 4.359866 12.471730 2.518805 13.303277 0.000000 10.472273 4.672011 9.965980 5.284249 11.346698 3.893926 11.628315 3.381684 13.758917 2.180906 12.491796 3.445188 9.400763 5.600765 12.964275 2.165233 13.953168 1.096504 8.054428 6.970384 15.039786 2.725740 12.471116 4.359869 13.303577 2.518781 15.000969 0.000000 2.586868 4.141448 3.439135 2.787232 4.315707 4.199698 3.943058 4.842961 6.591995 6.554735 5.723703 5.244875 2.168485 2.717982 5.112834 6.242418 6.316948 6.952739 1.095046 2.146506 8.083965 7.786662 6.283635 5.235520 5.293267 6.903376 7.258878 8.042928 0.000000 4.141196 2.586789 2.786861 3.439134 4.199334 4.315646 4.842708 3.942916 6.554367 6.591917 5.244497 5.723638 2.717902 2.168455 6.242154 5.112713 6.952425 6.316837 2.146483 1.095045 7.786280 8.083889 5.235141 6.283574 6.903140 5.293149 8.042618 7.258756 3.118358 0.000000 6.204272 11.024574 5.774827 11.065349 4.478810 12.344844 4.817634 12.328085 2.180142 14.759945 3.287167 13.625561 6.608166 10.228103 4.209110 13.549179 2.863269 14.704900 8.035121 8.799792 1.106187 16.153914 3.557718 13.799656 4.967909 13.681446 2.772552 15.680539 8.626488 8.455784 0.000000 6.204564 11.021250 5.772182 11.063853 4.477031 12.342877 4.818126 12.325124 2.180264 14.757757 3.284450 13.623928 6.606805 10.225748 4.211867 13.545738 2.866903 14.701885 8.033687 8.797329 1.106259 16.151985 3.553249 13.798649 4.971846 13.677352 2.778985 15.677197 8.625919 8.452431 1.779745 0.000000 6.175769 10.235123 5.157474 10.585715 4.062149 11.782156 4.855446 11.596543 2.180943 14.167465 2.655216 13.125433 6.232584 9.607442 4.676051 12.739470 3.475439 13.972000 7.621525 8.171782 1.103014 15.614760 2.429259 13.418402 5.639852 12.763842 3.800320 14.899197 8.377363 7.655231 1.783932 1.783856 0.000000 10.235640 6.175785 10.585676 5.157437 11.782308 4.062143 11.597045 4.855493 14.167709 2.180942 13.125508 2.655215 9.607695 6.232585 12.740101 4.676055 13.972506 3.475443 8.171995 7.621549 15.614929 1.103014 13.418295 2.429267 12.764662 5.639850 14.899806 3.800338 7.655618 8.377297 16.180144 16.178361 15.743131 0.000000 11.022022 6.204603 11.063734 5.772310 12.342975 4.477130 12.325765 4.818194 14.757902 2.180265 13.623835 3.284587 10.226127 6.606937 13.546560 4.211793 14.702457 2.866775 8.797735 8.033804 16.151963 1.106257 13.798238 3.553476 13.678489 4.971713 15.677905 2.778743 8.453139 8.625823 16.699771 16.792447 16.178035 1.783858 0.000000 11.024615 6.204239 11.065170 5.774641 12.344752 4.478691 12.328166 4.817668 14.759896 2.180138 13.625447 3.287031 10.228114 6.608113 13.549295 4.209206 14.704965 2.863418 8.799773 8.035055 16.153832 1.106188 13.799474 3.557508 13.681630 4.968044 15.680649 2.772839 8.455829 8.626424 16.796090 16.699629 16.180017 1.783931 1.779746 0.000000 C18H14N2O2 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 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,5,6,7,8,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;;;s5s9;s6s10;s1s3;s2s4;s7;s8;s9s15;s10s16;s13;s14s19;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4354142 0.0774262 0.0735318 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= 12880 NPrTT= 66934 LenC2= 9459 LenP2D= 30227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.696900103212 -952.801374022705 -0.104473919492 -952.897651989327 -0.096277966622 -952.305974766841 0.591677222485 -952.962536219620 -0.656561452779 -953.014637051687 -0.052100832067 -953.016507596504 -0.001870544817 -953.016542709114 -0.000035112610 -953.016556674905 -0.000013965790 -953.016675809238 -0.000119134334 -953.016679596731 -0.000003787493 -953.016678203619 0.000001393112 -953.016679954424 -0.000001750805 -953.016679992965 -0.000000038541 -953.016679994605 -0.000000001641 -953.016679994673 -0.000000000067 -953.016679994694 -0.000000000021 -953.016679995 17 9.484769820684e+02 -5.203593915551e+03 1.809649878852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.73D+03 4.88D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 4.06D+02 3.88D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.88D+00 2.30D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D-03 3.74D-03. 86 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.81D-07 5.71D-05. 19 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.46D-11 7.18D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.42D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 640.489 -10.228 196.103 -0.009 -0.017 91.902 1151.153 -37.892 454.839 -0.042 -0.056 141.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2808S Wed May 3 23:09:28 2017 -18.83729 -18.83727 -14.01393 -14.01392 -10.00240 -10.00239 -9.97212 -9.97211 -9.94762 -9.94761 -9.93624 -9.93578 -9.92756 -9.92756 -9.92508 -9.92507 -9.91868 -9.91868 -9.91575 -9.91575 -9.89851 -9.89851 -1.03333 -1.03317 -0.86147 -0.86065 -0.79338 -0.79012 -0.75285 -0.71718 -0.70674 -0.69284 -0.67778 -0.65229 -0.62998 -0.60685 -0.56628 -0.56316 -0.55688 -0.54838 -0.54167 -0.50741 -0.48222 -0.46425 -0.45643 -0.45485 -0.42944 -0.42857 -0.42404 -0.42031 -0.40829 -0.40700 -0.40450 -0.39357 -0.37852 -0.37810 -0.36542 -0.36462 -0.35481 -0.34156 -0.34132 -0.33039 -0.32890 -0.32728 -0.31369 -0.31347 -0.31336 -0.30688 -0.30188 -0.27053 -0.24395 -0.24272 -0.23139 -0.22170 -0.22156 -0.19862 -0.11853 -0.05401 -0.03900 -0.03511 -0.03246 -0.00166 0.04758 0.05513 0.06924 0.07924 0.08089 0.09436 0.09742 0.09842 0.09945 0.11520 0.11992 0.12822 0.12883 0.14124 0.14365 0.14636 0.15448 0.15518 0.15608 0.16163 0.16401 0.17199 0.17530 0.17534 0.18912 0.19722 0.20646 0.21564 0.23240 0.23590 0.24015 0.24091 0.24824 0.25447 0.25559 0.26526 0.26556 0.26732 0.26987 0.28704 0.29847 0.30887 0.31105 0.31161 0.31178 0.32655 0.32786 0.33378 0.33949 0.34792 0.34837 0.35677 0.35897 0.35900 0.36200 0.36401 0.36541 0.36871 0.37217 0.37576 0.37720 0.39195 0.39472 0.39893 0.40690 0.40979 0.41605 0.42534 0.42913 0.43161 0.43276 0.43569 0.45882 0.46091 0.47679 0.48979 0.49371 0.49528 0.50402 0.50750 0.50936 0.52123 0.55520 0.57272 0.60118 0.60189 0.60982 0.61371 0.61913 0.61958 0.63673 0.63936 0.66222 0.66243 0.66827 0.70156 0.70331 0.72571 0.73474 0.75191 0.76323 0.77427 0.79072 0.79713 0.83089 0.87077 0.87876 0.88340 0.90325 0.90561 0.93173 0.93559 0.95338 0.95630 0.96478 0.96669 0.97620 1.00489 1.02465 1.03085 1.06189 1.06254 1.06927 1.07717 1.08414 1.08529 1.10942 1.11044 1.16863 1.16916 1.17494 1.19777 1.26686 1.26885 1.28904 1.31176 1.32851 1.39070 1.41961 1.42040 1.45153 1.50322 1.76561 1.77233 22.27475 22.34526 22.41687 22.44826 22.51795 22.52447 22.56706 22.56963 22.60250 22.60698 22.60774 22.63822 22.63867 22.68226 22.68554 22.72774 22.76680 22.76714 31.53030 31.54361 41.51997 41.52831 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 30 31 32 33 34 35 36 O O N N C C 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 H H H H -0.256133 -0.256191 -0.061357 -0.061288 0.053568 0.053581 0.207764 0.207782 0.472113 0.472116 -0.537246 -0.537248 0.207447 0.207388 -0.354663 -0.354671 -0.332033 -0.332027 -0.320888 -0.320824 -0.817071 -0.817071 0.260635 0.260638 0.254770 0.254765 0.235474 0.235469 0.293600 0.293620 0.232055 0.232212 0.229724 0.229723 0.232204 0.232061 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 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.256133 -0.256191 -0.061357 -0.061288 0.053568 0.053581 0.207764 0.207782 0.472113 0.472116 -0.276610 -0.276610 0.207447 0.207388 -0.099892 -0.099906 -0.096560 -0.096557 -0.027288 -0.027204 -0.123081 -0.123083 0.00000 2.57801819e-04 -9.23238924e-05 -1.44965026e-04 6.40489252e+02 -1.02276781e+01 1.96103052e+02 -9.31761874e-03 -1.67670241e-02 9.19023867e+01 -5.9529 -0.0011 -0.0006 0.0013 0.4012 3.5781 25.9055 32.7231 34.2923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9055 32.7231 34.2923 61.4407 63.2838 74.5109 111.1734 140.6777 151.8113 192.0500 219.3751 242.7669 264.5719 277.5892 308.5595 309.6718 366.2059 375.8445 387.3174 435.1148 442.3458 442.9895 456.6826 484.3093 534.9537 591.2137 592.6992 594.3577 607.7590 649.6030 697.0133 697.7164 728.6222 752.2441 752.3176 757.0245 784.6044 811.5090 811.9107 821.8619 822.6959 851.2538 884.9153 891.3130 891.6389 906.8170 931.6809 950.8958 950.9229 951.6289 981.0835 1003.1197 1003.5104 1049.7169 1049.7407 1064.8347 1093.9175 1116.8012 1121.6605 1146.0948 1149.4900 1188.7462 1195.0805 1253.6908 1253.7626 1275.9197 1276.6140 1280.9452 1317.1166 1380.9308 1381.9911 1402.2900 1402.2957 1421.5743 1426.5258 1460.4053 1460.5217 1471.6178 1471.6247 1485.9416 1486.1968 1494.3756 1542.5040 1598.5199 1607.3971 1622.1569 1624.4464 1641.6130 2979.2128 2979.2804 3056.9690 3056.9755 3088.9167 3088.9193 3133.3955 3133.4172 3155.0402 3161.8273 3161.8623 3164.0488 3177.4727 3177.5308 5.0854 5.3151 4.7223 1.1706 1.0493 3.7239 5.8906 4.2982 3.4946 7.0051 5.7825 3.3436 3.6042 3.6356 5.0929 3.1680 4.3088 3.7596 5.0636 3.0072 5.8233 3.4605 5.2227 6.0299 5.6807 3.3865 5.5756 3.3373 6.3673 6.7870 7.2041 10.4693 6.4262 4.9110 4.8423 6.2409 5.6102 1.3468 1.3487 7.6422 7.0697 13.5599 1.9286 1.3835 1.4040 4.7093 2.9499 1.3373 1.3373 3.5436 1.0889 1.4969 1.5495 1.5365 1.5364 4.1576 2.3615 2.2695 2.0468 2.3258 2.2603 1.7777 2.2205 4.5586 3.7238 1.4962 1.4955 1.4114 2.1602 4.3955 4.2271 1.2499 1.2520 4.1530 4.2188 1.9689 1.9613 1.0451 1.0451 1.5235 1.4538 6.5059 9.3392 7.1721 8.1253 7.1971 7.5870 6.7696 1.0376 1.0376 1.0977 1.0977 1.0986 1.0986 1.0897 1.0897 1.0964 1.0931 1.0931 1.0866 1.0960 1.0960 0.0020 0.0034 0.0033 0.0026 0.0025 0.0122 0.0429 0.0501 0.0475 0.1522 0.1640 0.1161 0.1486 0.1651 0.2857 0.1790 0.3405 0.3129 0.4476 0.3354 0.6713 0.4001 0.6418 0.8333 0.9578 0.6974 1.1540 0.6946 1.3857 1.6874 2.0621 3.0028 2.0101 1.6373 1.6148 2.1073 2.0348 0.5226 0.5238 3.0414 2.8192 5.7893 0.8898 0.6476 0.6577 2.2816 1.5087 0.7124 0.7125 1.8907 0.6175 0.8874 0.9194 0.9975 0.9975 2.7775 1.6650 1.6677 1.5172 1.8000 1.7596 1.4801 1.8685 4.2215 3.4488 1.4351 1.4360 1.3645 2.2080 4.9385 4.7567 1.4481 1.4505 4.9448 5.0583 2.4742 2.4649 1.3335 1.3336 1.9820 1.8920 8.5601 13.0922 10.7977 12.3691 11.1582 11.7959 10.7487 5.4258 5.4260 6.0439 6.0440 6.1758 6.1758 6.3038 6.3038 6.4305 6.4383 6.4385 6.4094 6.5197 6.5200 0.8037 0.6128 1.1988 0.0000 0.6166 0.0000 0.0000 3.3364 0.0000 0.0000 0.0738 0.0000 3.7286 0.0000 0.0001 0.0000 0.0000 12.5030 9.2534 0.0000 7.8943 8.6729 0.0000 0.0000 1.7360 0.0003 17.2658 17.5055 0.0000 0.0000 0.4106 4.8852 0.0001 0.1037 0.0000 6.4581 0.0001 0.0285 105.8414 0.0417 49.9331 85.3140 0.0000 18.0726 0.0012 0.0001 20.1563 0.1369 3.6559 0.0002 63.5279 57.6567 0.0038 0.0418 24.7383 0.0001 14.9763 16.6543 0.0000 0.0001 15.2606 22.1773 0.0003 0.0002 0.0245 0.0001 7.8135 0.0000 76.3521 0.0000 40.4239 1.6025 25.5550 0.0001 26.4450 10.6629 0.0068 0.7036 26.8422 0.0012 35.8626 0.0002 128.4578 0.0000 7.0462 0.0000 11.1810 0.0000 95.6092 0.0059 1.7242 38.4814 24.9061 6.4893 21.9033 4.6471 0.0000 15.8442 0.1790 11.9418 20.7019 0.0254 8 8 7 7 6 6 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 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 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