Gaussian 09 GINC-KIMIK2030 CBGUSER 000231112 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:21,22,11,12,13,14,15,16,18,19,8,9,17,20,6,7,10,4,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2,20.1/rA:38O1OONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s4s5;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s3s18s19;s2;s3;s6;s4;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5413.inp" -scrdir="/scratch/" chk=000231112.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231112 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R40 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 10 17 21 20 22 6 10 24 7 10 7 8 23 9 11 12 13 14 15 25 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 34 35 36 37 38 1.2007 1.3731 1.4494 1.3692 1.4506 1.4926 1.4368 1.0128 1.3122 1.4624 1.5587 1.5036 1.1222 1.4552 1.4087 1.4011 1.4136 1.41 1.3877 1.0913 1.3968 1.0928 1.3851 1.0928 1.3941 1.0971 1.4129 1.0883 1.401 1.0854 1.4145 1.0884 1.4021 1.0854 1.0984 1.0938 1.0937 1.0938 1.0938 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 17 20 6 6 10 7 4 4 4 7 7 8 5 5 6 6 6 11 7 7 13 1 1 4 8 8 15 8 8 16 9 9 18 9 9 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 3 3 18 2 2 2 33 33 34 3 3 3 36 36 37 2 3 4 4 4 5 6 6 6 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 21 22 10 24 24 10 7 8 23 8 23 23 6 9 9 11 12 12 13 14 14 4 5 5 15 25 25 16 26 26 18 27 27 19 28 28 17 29 29 17 30 30 15 16 16 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 118.0177 118.1794 109.6801 118.9776 121.9492 109.9756 100.4786 112.3796 108.4068 114.4261 108.8224 111.6559 111.9316 124.8085 123.2267 119.3324 120.9965 119.6604 121.5373 119.2102 119.2524 125.0716 127.5316 107.3367 120.6201 119.9391 119.4406 120.8423 119.9972 119.1604 120.7151 120.0699 119.2135 120.9902 119.3721 119.6377 118.7262 121.8634 119.4101 118.5291 119.8488 121.6221 112.6535 125.7263 121.6201 118.8568 121.8067 119.3364 118.5353 119.8325 121.6323 112.6705 125.6799 121.6496 101.6614 110.3391 110.3374 110.9677 110.9937 112.0788 110.2963 110.2854 101.6527 112.0889 111.0314 111.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 22 22 20 20 20 10 10 10 24 24 24 6 6 24 24 10 10 7 7 4 4 8 8 23 23 4 4 7 7 23 23 5 5 6 6 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 21 21 21 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 7 7 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 33 34 35 18 19 36 37 38 7 8 23 7 8 23 1 5 1 5 6 9 1 4 5 9 5 9 5 9 11 12 11 12 11 12 13 14 13 14 15 25 15 25 16 26 16 26 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 31 20 31 20 32 20 32 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 18 -179.6401 0.3857 179.8376 62.0506 -62.3464 179.9119 -0.1124 62.1926 -62.1508 -179.9703 -7.1298 114.9393 -121.1682 -154.322 -32.2529 91.6395 -174.6881 7.9534 -28.6479 153.9936 0.6174 178.5719 177.4289 -5.2974 4.0023 -173.99 -116.6124 65.3953 117.7245 -60.2678 105.7243 -73.0798 -140.5083 40.6875 -16.3422 164.8537 173.769 -6.236 -8.4994 171.4957 -179.3193 0.4849 -0.499 179.3052 179.2736 -0.8275 0.4733 -179.6277 179.776 -0.6726 -0.219 179.3323 -179.724 0.2482 0.2712 -179.7566 0.2387 -179.9754 -179.5665 0.2195 -0.1881 179.8655 179.912 -0.0343 0.0293 179.8947 -179.5259 0.3395 -0.1301 179.8859 179.8978 -0.0862 -179.9249 0.0505 0.2837 -179.7408 179.8958 -0.0763 -0.1589 179.8691 -179.9073 0.1159 0.2239 -179.7529 179.9607 -0.0657 -0.0556 179.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11533 LenP2D= 36674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.59D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00423 0.00729 0.01023 0.01035 0.01199 0.01323 0.01406 0.01499 0.01762 0.01943 0.01969 0.01993 0.02016 0.02045 0.02046 0.02055 0.02071 0.02085 0.02086 0.02099 0.02101 0.02106 0.02109 0.02115 0.02120 0.02153 0.02160 0.04977 0.05973 0.06298 0.07332 0.09924 0.10024 0.10604 0.10615 0.14168 0.15415 0.15956 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16058 0.16081 0.16700 0.21464 0.21998 0.22085 0.22961 0.23034 0.23889 0.23999 0.24206 0.24757 0.24966 0.24991 0.25000 0.25036 0.25661 0.26598 0.26865 0.30384 0.31393 0.31796 0.32192 0.33855 0.33870 0.34003 0.34376 0.34381 0.34387 0.34478 0.34504 0.34575 0.34693 0.35005 0.35040 0.35266 0.35354 0.35798 0.37382 0.37891 0.38246 0.39479 0.40612 0.41178 0.41444 0.41878 0.43838 0.44578 0.44950 0.45241 0.45616 0.45684 0.46369 0.47436 0.48947 0.50717 0.53487 0.60421 0.89353 RFO step: Lambda=-6.13629582D-08. 1 2 3 0.00131198 0.00000102 0.00000000 0.00000248 0.00000239 0.00000239 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 R40 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 A65 A66 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 2.36544 2.64725 2.77047 2.63818 2.77452 2.77447 2.64958 1.92362 2.50619 2.76597 2.93833 2.88956 2.09946 2.77111 2.68067 2.67311 2.69503 2.68884 2.65790 2.07436 2.66580 2.07215 2.64966 2.06733 2.65518 2.06847 2.67895 2.06736 2.68180 2.06727 2.68295 2.06706 2.68611 2.06699 2.07800 2.09231 2.09228 2.09126 2.09126 2.07754 2.05375 2.05946 1.96911 2.16372 2.14413 1.88790 1.72249 1.98307 1.93529 2.02560 1.89854 1.89340 1.97278 2.14100 2.16895 2.10091 2.11138 2.07065 2.13919 2.07681 2.06709 2.21456 2.19704 1.87158 2.11259 2.08938 2.08120 2.11426 2.08741 2.08151 2.10844 2.09841 2.07620 2.11793 2.05837 2.10688 2.08924 2.12309 2.07085 2.08522 2.08479 2.11318 2.01297 2.17581 2.09440 2.09373 2.12075 2.06870 2.08261 2.08659 2.11398 2.01187 2.17474 2.09657 1.83364 1.94236 1.94279 1.91458 1.91451 1.91441 1.94057 1.94001 1.83234 1.91641 1.91644 1.91650 -3.13532 0.00401 3.13777 1.06694 -1.07445 3.13716 -0.00395 1.07261 -1.06811 -3.13924 -0.03893 2.11648 -2.02876 -3.06361 -0.90819 1.22975 -3.10444 0.04082 -0.07825 3.06700 -0.00237 3.10811 3.12252 -0.02269 0.02454 -3.08536 -2.10011 1.07317 2.04301 -1.06689 2.02014 -1.09691 -2.28351 0.88263 -0.14075 3.02539 -3.13565 -0.00909 -0.02871 3.09785 -3.12270 0.01243 -0.00509 3.13004 3.12333 -0.01720 0.00587 -3.13466 3.12491 -0.03457 -0.00172 3.12198 -3.12613 0.01126 0.00106 3.13844 0.00068 3.13799 -3.13448 0.00282 -0.00222 3.13820 3.13831 -0.00446 0.00033 3.13908 -3.12360 0.01515 0.00099 3.13996 -3.13628 0.00269 -3.14068 0.00307 0.00507 -3.13436 -3.14154 -0.00231 0.00125 3.14048 -3.13937 0.00176 0.00498 -3.13707 3.13868 -0.00241 -0.00024 -3.14133 0.00013 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 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 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 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0.00003 -0.00001 -0.00006 -0.00002 0.00008 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 0.00007 -0.00004 0.00007 -0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00005 0.00002 0.00003 -0.00023 -0.00036 0.00034 0.00032 0.00035 0.00008 0.00006 0.00000 0.00003 0.00002 -0.00086 -0.00085 -0.00080 0.00181 0.00182 0.00187 0.00089 0.00093 -0.00173 -0.00168 0.00000 0.00034 -0.00051 -0.00055 0.00051 0.00016 0.00040 0.00005 0.00053 0.00018 0.00182 0.00159 0.00191 0.00168 0.00175 0.00152 -0.00049 -0.00038 -0.00011 0.00000 -0.00018 -0.00033 0.00005 -0.00010 0.00016 0.00013 -0.00007 -0.00010 0.00004 0.00004 -0.00007 -0.00006 -0.00005 -0.00010 0.00005 0.00001 -0.00004 -0.00007 0.00011 0.00008 0.00008 0.00010 0.00011 0.00014 0.00003 0.00006 0.00003 0.00006 0.00000 -0.00004 0.00005 0.00001 -0.00007 0.00005 -0.00004 0.00008 0.00007 -0.00007 0.00004 -0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 2.36557 2.64731 2.77049 2.63824 2.77454 2.77432 2.64947 1.92360 2.50619 2.76602 2.93843 2.88957 2.09947 2.77110 2.68063 2.67314 2.69498 2.68885 2.65788 2.07435 2.66576 2.07216 2.64967 2.06732 2.65514 2.06847 2.67889 2.06736 2.68184 2.06725 2.68289 2.06707 2.68613 2.06698 2.07798 2.09230 2.09227 2.09125 2.09125 2.07752 2.05376 2.05945 1.96907 2.16372 2.14389 1.88783 1.72254 1.98315 1.93531 2.02554 1.89846 1.89338 1.97272 2.14101 2.16902 2.10103 2.11128 2.07062 2.13916 2.07685 2.06709 2.21450 2.19702 1.87166 2.11258 2.08938 2.08120 2.11429 2.08740 2.08150 2.10842 2.09843 2.07620 2.11793 2.05835 2.10689 2.08929 2.12305 2.07084 2.08521 2.08473 2.11325 2.01293 2.17588 2.09437 2.09377 2.12072 2.06869 2.08262 2.08655 2.11402 2.01185 2.17479 2.09654 1.83361 1.94240 1.94281 1.91459 1.91453 1.91435 1.94061 1.94002 1.83229 1.91636 1.91646 1.91653 -3.13555 0.00365 3.13811 1.06727 -1.07410 3.13725 -0.00389 1.07261 -1.06809 -3.13922 -0.03979 2.11563 -2.02956 -3.06180 -0.90638 1.23162 -3.10355 0.04175 -0.07998 3.06532 -0.00237 3.10845 3.12201 -0.02324 0.02505 -3.08520 -2.09971 1.07322 2.04354 -1.06671 2.02196 -1.09532 -2.28160 0.88431 -0.13900 3.02691 -3.13614 -0.00947 -0.02881 3.09785 -3.12288 0.01210 -0.00504 3.12994 3.12349 -0.01707 0.00580 -3.13476 3.12495 -0.03452 -0.00180 3.12192 -3.12618 0.01116 0.00111 3.13845 0.00064 3.13791 -3.13437 0.00290 -0.00214 3.13830 3.13842 -0.00432 0.00037 3.13915 -3.12357 0.01521 0.00100 3.13992 -3.13623 0.00270 -3.14075 0.00312 0.00503 -3.13428 -3.14147 -0.00238 0.00130 3.14038 -3.13937 0.00179 0.00495 -3.13708 3.13866 -0.00246 -0.00022 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000013 0.005994 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.329586e-07 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 R40 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 10 17 21 20 22 6 10 24 7 10 7 8 23 9 11 12 13 14 15 25 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 34 35 36 37 38 1.2517 1.4009 1.4661 1.3961 1.4682 1.4682 1.4021 1.0179 1.3262 1.4637 1.5549 1.5291 1.111 1.4664 1.4186 1.4146 1.4261 1.4229 1.4065 1.0977 1.4107 1.0965 1.4021 1.094 1.4051 1.0946 1.4176 1.094 1.4191 1.094 1.4198 1.0938 1.4214 1.0938 1.0996 1.1072 1.1072 1.1066 1.1066 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 17 20 6 6 10 7 4 4 4 7 7 8 5 5 6 6 6 11 7 7 13 1 1 4 8 8 15 8 8 16 9 9 18 9 9 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 3 3 18 2 2 2 33 33 34 3 3 3 36 36 37 2 3 4 4 4 5 6 6 6 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 21 22 10 24 24 10 7 8 23 8 23 23 6 9 9 11 12 12 13 14 14 4 5 5 15 25 25 16 26 26 18 27 27 19 28 28 17 29 29 17 30 30 15 16 16 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 117.6713 117.9986 112.8218 123.972 122.8495 108.1688 98.6916 113.6216 110.8839 116.0582 108.7784 108.4841 113.0317 122.6704 124.2719 120.373 120.9729 118.6395 122.5663 118.9925 118.4358 126.8849 125.8812 107.2335 121.0424 119.7126 119.2439 121.1381 119.5999 119.2619 120.8045 120.2301 118.9576 121.3483 117.9361 120.7152 119.7044 121.6441 118.6511 119.4743 119.4494 121.0762 115.3347 124.6649 120.0003 119.9619 121.5102 118.5277 119.3246 119.553 121.1223 115.2715 124.6037 120.1248 105.0601 111.289 111.3134 109.6975 109.6935 109.6874 111.1867 111.1545 104.9852 109.802 109.8036 109.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 22 22 20 20 20 10 10 10 24 24 24 6 6 24 24 10 10 7 7 4 4 8 8 23 23 4 4 7 7 23 23 5 5 6 6 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 21 21 21 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 7 7 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 15 16 33 34 35 18 19 36 37 38 7 8 23 7 8 23 1 5 1 5 6 9 1 4 5 9 5 9 5 9 11 12 11 12 11 12 13 14 13 14 15 25 15 25 16 26 16 26 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 31 20 31 20 32 20 32 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 -179.6404 0.2297 179.7811 61.1314 -61.5613 179.7461 -0.2263 61.456 -61.1984 -179.865 -2.2307 121.2656 -116.2393 -175.5319 -52.0356 70.4596 -177.8712 2.3386 -4.4836 175.7262 -0.1359 178.0814 178.9071 -1.3 1.4059 -176.7782 -120.3276 61.4883 117.0556 -61.1285 115.7454 -62.8482 -130.8356 50.5709 -8.0642 173.3423 -179.6595 -0.5209 -1.6448 177.4938 -178.9178 0.7121 -0.2918 179.3381 178.9535 -0.9855 0.3361 -179.6029 179.0443 -1.9805 -0.0988 178.8763 -179.1139 0.645 0.0605 179.8194 0.0392 179.7934 -179.5924 0.1618 -0.1271 179.8055 179.8121 -0.2554 0.019 179.8563 -178.969 0.8683 0.0569 179.9062 -179.6954 0.154 -179.9477 0.1757 0.2907 -179.5859 -179.9968 -0.1324 0.0718 179.9362 -179.8728 0.101 0.2851 -179.7411 179.833 -0.1382 -0.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.19349999999986 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5.119414 1.402142 2.822122 5.611577 5.796606 6.018463 0.000000 6.661223 8.597388 2.494661 6.079880 4.279859 5.134406 3.790628 5.675420 2.465545 5.718830 6.462071 5.893345 2.833451 1.405063 7.320522 6.821817 7.482313 2.462082 0.000000 7.544774 8.151514 1.396067 6.546605 5.125546 5.361522 4.307354 5.660034 2.841552 6.471996 6.158243 5.984105 2.443382 2.439453 6.884410 6.729587 7.146769 1.419756 1.421427 0.000000 8.836468 1.466072 9.571549 7.248345 8.079130 6.647584 7.333607 5.145669 7.554663 8.042359 4.894199 4.301572 7.138641 8.558900 3.725825 2.891860 2.453429 7.797282 9.125057 8.774418 0.000000 9.555279 10.241007 1.468213 8.865161 7.172834 7.766022 6.580914 8.080326 5.150597 8.603319 8.577041 8.272175 4.897071 4.299250 9.204226 8.919831 9.365408 3.728461 2.895306 2.455430 10.716646 0.000000 4.275457 6.186682 6.686561 2.133724 3.110563 1.110987 2.182697 2.156289 2.973588 3.119686 2.609036 3.453737 3.116955 4.282196 4.013271 4.615561 4.835478 4.449791 5.341127 5.407307 7.235552 7.816143 0.000000 2.710468 6.467943 8.856564 1.017936 3.282085 2.204995 3.290011 2.870737 4.690260 2.133177 3.697761 3.479106 5.311635 5.760231 4.783200 4.618879 5.170751 6.712530 7.079611 7.489019 7.240261 9.839511 2.669004 0.000000 6.155846 4.546910 7.356713 3.787328 5.135205 2.760168 4.038049 2.181937 4.448019 5.048883 1.097705 3.433678 3.888934 5.868204 2.166032 3.921856 3.433597 4.985801 6.658557 6.284275 5.855509 8.701292 2.346792 3.873035 0.000000 4.130444 4.658218 7.231716 3.034469 3.247412 2.766375 2.921680 2.176156 3.673076 3.302453 3.432487 1.096536 4.187979 4.552363 3.918601 2.169018 3.435251 5.339647 5.636105 5.972644 4.956318 8.153871 3.825084 3.495493 4.343187 0.000000 6.099519 5.537494 4.533929 4.219806 4.103178 2.758528 2.781748 2.687529 2.191285 4.848899 2.814216 3.536724 1.093987 3.445292 3.719092 4.298521 4.371950 2.155956 3.927270 3.428963 6.527035 5.850633 2.616621 4.917783 2.859672 4.041166 0.000000 4.696064 8.595827 4.662232 4.692932 2.503458 4.219270 2.665214 5.090630 2.163786 3.951979 6.218933 5.222325 3.430793 1.094585 7.248015 6.409246 7.331516 3.916450 2.177937 3.439613 9.062041 4.974965 4.671881 5.704644 6.492952 4.669572 4.340184 0.000000 7.927972 2.559990 8.379034 5.666960 6.977917 4.745211 5.893098 3.458792 6.125987 6.890522 2.188519 3.915850 5.357136 7.475168 1.094000 3.438571 2.166509 6.164248 8.086142 7.507824 4.023123 9.774963 4.709936 5.607970 2.516857 5.012328 4.332773 8.173008 0.000000 6.457527 2.788918 8.255412 5.173803 5.707338 4.730436 5.169432 3.444194 5.567775 5.711047 3.918037 2.168923 5.562475 6.470692 3.454865 1.093954 2.193954 6.440271 7.246827 7.232607 2.588654 9.275067 5.578611 5.336927 5.015717 2.484527 5.177118 6.789795 4.348703 0.000000 8.177903 6.940548 2.555991 6.589675 5.889954 5.171707 4.715836 5.084782 3.459393 6.965781 5.077508 5.619391 2.183047 3.915631 5.597739 6.098568 6.085601 1.093842 3.442397 2.166924 7.781627 4.021877 4.990901 7.369174 5.074008 6.002490 2.503669 5.010086 5.974824 6.771627 0.000000 7.193412 9.560793 2.787727 6.907468 4.914326 6.084816 4.653883 6.679188 3.450004 6.376986 7.526115 6.807816 3.927196 2.164870 8.374028 7.731682 8.467509 3.459894 1.093805 2.196377 10.001163 2.593419 6.326323 7.921258 7.738171 6.440180 5.021037 2.503664 9.156562 8.067960 4.351822 0.000000 9.903776 2.048494 10.320605 8.267164 9.154516 7.642795 8.371169 6.123375 8.542836 9.108779 5.714164 5.366912 8.029137 9.553901 4.429659 3.963482 3.327580 8.604458 10.052178 9.610608 1.099632 11.484010 8.162221 8.215352 6.595316 6.052342 7.377250 10.098573 4.485547 3.682631 8.482908 10.930136 0.000000 8.426901 2.134006 10.162174 7.017922 7.953982 6.637425 7.361630 5.196628 7.770125 7.760986 5.122484 4.225622 7.540745 8.763450 4.093333 2.877716 2.776884 8.332596 9.462197 9.264109 1.107205 11.263258 7.319160 6.917664 6.122481 4.747688 6.955988 9.146470 4.517411 2.384544 8.437877 10.315118 1.804393 0.000000 8.808914 2.134295 8.898191 7.334933 7.845751 6.649072 7.107802 5.201184 7.172974 7.987049 5.128716 4.230085 6.770355 8.045887 4.099245 2.880956 2.780280 7.305270 8.509693 8.166035 1.107188 9.969514 7.298736 7.471699 6.131575 4.752832 6.298576 8.558100 4.525495 2.384519 7.312719 9.325793 1.804334 1.810453 0.000000 9.394559 10.150944 2.134184 8.869690 7.058077 7.847556 6.581009 8.103409 5.208109 8.504995 8.724157 8.111554 5.133056 4.228599 9.298671 8.722896 9.297265 4.101281 2.883500 2.781534 10.484371 1.106647 8.051079 9.854697 8.977693 7.883213 6.125101 4.774583 9.947524 8.956069 4.521608 2.388911 11.271411 10.981051 9.668712 0.000000 9.369013 10.877316 2.133785 8.830548 7.045027 7.821978 6.569051 8.337232 5.202387 8.478272 8.893816 8.630295 5.127521 4.224896 9.660198 9.417935 9.905887 4.097079 2.882492 2.779239 11.413272 1.106647 7.811341 9.820336 8.936211 8.459056 6.124208 4.769900 10.256153 9.824648 4.518996 2.390993 12.227764 11.903228 10.713305 1.810828 0.000000 10.623838 10.803987 2.049154 9.845016 8.229199 8.687207 7.575688 8.919702 6.124656 9.646693 9.303558 9.120871 5.710974 5.362798 9.845123 9.672300 10.020695 4.427005 3.965549 3.326156 11.277044 1.099387 8.684572 10.802698 9.398201 9.069006 6.582817 6.069834 10.333338 10.020883 4.477883 3.687679 11.974777 11.897474 10.509933 1.804911 1.804951 0.000000 0.3115097 0.1725480 0.1226986 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11450 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.947478988775 -991.052824236780 -0.105345248006 -991.118198259085 -0.065374022305 -990.571370839883 0.546827419202 -991.232304143226 -0.660933303343 -991.275001862683 -0.042697719457 -991.280177174440 -0.005175311757 -991.280481074766 -0.000303900326 -991.280552441099 -0.000071366333 -991.280556063504 -0.000003622405 -991.280519411852 0.000036651652 -991.280519383206 0.000000028645 -991.280519851282 -0.000000468075 -991.280520080206 -0.000000228924 -991.280520110289 -0.000000030083 -991.280520112148 -0.000000001859 -991.280520112255 -0.000000000107 -991.280520112250 0.000000000005 -991.280520112 18 9.874359227636e+02 -5.660040523686e+03 2.007201309554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05444915e-01 2.73135047e+00 -4.39090176e-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 37 38 8 8 8 7 7 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 1 1 0.017975268 -0.062514295 0.036616929 0.007468105 0.009307086 -0.003142061 -0.005006179 0.009955441 -0.002696540 -0.021743149 0.014880700 0.012388245 -0.006479533 -0.010458181 0.011877268 -0.005966409 -0.015486067 -0.006991029 0.014760958 -0.003222338 -0.013235145 -0.003503261 -0.001847301 -0.006200483 0.004343126 -0.007962928 0.003112181 -0.010494915 0.060205613 -0.044987038 -0.002756480 -0.002812913 -0.005997580 -0.003468788 -0.005069172 0.005930416 0.009264384 0.001070985 -0.007890086 -0.001687338 -0.009472436 0.006794480 0.000957164 0.000600232 0.000797755 0.001595904 0.000929141 0.004920344 0.001168260 0.001796143 -0.013649061 -0.000081994 -0.000972115 0.000494755 -0.003292476 -0.002859402 0.003482292 0.007872260 0.008905982 -0.008788992 0.006118660 0.007588369 -0.009869584 -0.000813378 0.012162694 -0.006142798 0.003319552 0.004244902 0.007393375 0.006539958 -0.005837779 -0.001848674 -0.001730138 -0.001582547 -0.003264101 -0.001425011 -0.001381044 0.001462657 0.000661072 0.000063726 -0.000048063 0.002561071 0.000716554 -0.001937144 0.002234002 0.002631877 -0.001339460 0.001474332 0.001853826 0.005186362 -0.001162090 0.002984255 -0.000948837 -0.004816324 -0.000745413 0.002832736 0.001916327 0.002226561 0.007750276 0.003623877 -0.003708338 0.007342771 -0.004226817 0.002792860 0.007532850 -0.002192201 -0.001649944 0.008210647 -0.006302737 -0.005812371 0.000420742 -0.006705062 -0.001522366 0.004429595 0.062514295 0.011707217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.295187982903 -991.295208644241 -0.000020661338 -991.295208569948 0.000000074293 -991.295208751506 -0.000000181558 -991.295208796787 -0.000000045280 -991.295208804206 -0.000000007420 -991.295208804525 -0.000000000318 -991.295208804609 -0.000000000085 -991.295208804572 0.000000000037 -991.295208805 9 9.865493641637e+02 -5.618479806293e+03 1.986950359251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V -18.809967 -18.803012 -18.730827 -14.023714 -13.999593 -10.011341 -9.983014 -9.977114 -9.968113 -9.966428 -9.963287 -9.959411 -9.926726 -9.926584 -9.923199 -9.921845 -9.920563 -9.920007 -9.919214 -9.918949 -9.916729 -9.915642 -0.985720 -0.978837 -0.956793 -0.892866 -0.813695 -0.792710 -0.785478 -0.722632 -0.704314 -0.694617 -0.692567 -0.668104 -0.651656 -0.626304 -0.580505 -0.570667 -0.566824 -0.542526 -0.539743 -0.516704 -0.494867 -0.490393 -0.467235 -0.457652 -0.446042 -0.440859 -0.426498 -0.423577 -0.421706 -0.414234 -0.409820 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85918 0.97832 0.83768 1.22739 1.03613 1.11441 0.40603 0.24893 0.36786 1.13233 0.85936 0.94559 0.90138 1.19036 1.14224 1.09660 0.37489 0.34119 0.27795 1.13233 0.85935 0.94652 0.89988 1.02800 1.17623 1.22409 0.20658 0.38021 0.40330 1.15916 0.83117 0.82186 0.72288 1.02932 0.99392 1.09079 0.28281 0.17973 0.30728 1.15988 0.83012 0.89204 0.80399 1.00056 0.91539 0.96875 0.22098 0.04451 0.26494 1.17430 0.81394 0.72464 0.66737 0.86418 0.81184 0.94141 0.08737 0.01951 0.26084 1.17451 0.81376 0.77295 0.42608 0.87136 0.87002 0.78533 0.09334 -0.00557 0.12548 1.17435 0.81401 0.74934 0.39315 0.82828 0.85403 0.91745 0.09671 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0.74854 0.68878 0.93625 0.95241 0.74645 0.18634 0.20551 0.08509 1.17435 0.81431 0.74904 0.68992 0.77137 0.97823 0.88536 0.10445 0.21906 0.15030 0.50906 0.23508 0.48818 0.19099 0.51574 0.24495 0.51393 0.23639 0.51622 0.23420 0.50943 0.20162 0.51128 0.23470 0.51497 0.24033 0.51099 0.23446 0.51483 0.23862 0.51273 0.23930 0.51150 0.26453 0.51155 0.26469 0.51133 0.26189 0.51126 0.26140 0.51253 0.23809 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 37 38 O O O N N 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 H H -0.208466 -0.261886 -0.256499 -0.418922 -0.101161 -0.365418 0.072738 0.572842 0.340088 0.035192 -0.436227 -0.385816 -0.343257 -0.370174 -0.359173 -0.348912 0.313866 -0.375118 -0.357751 0.325264 -0.538038 -0.536400 0.255861 0.320829 0.239314 0.249681 0.249580 0.288951 0.254027 0.244695 0.254548 0.246543 0.247968 0.223972 0.223764 0.226782 0.227338 0.249375 0.00000 -3.20281748e-01 2.58933501e+00 -2.19537046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8141 6.5814 -0.5580 6.6550 -94.4591 -156.5213 -119.8098 1.4010 -2.7186 18.6412 29.1377 -32.9246 3.7870 1.4010 -2.7186 18.6412 -132.8520 149.1921 -33.0874 8.5180 57.2880 88.3497 15.2046 16.1907 -41.3901 25.8604 -5757.9187 -4313.6027 -718.2054 -202.1682 56.7368 76.7960 354.2224 137.2017 56.2445 -1565.0569 -1192.6065 -729.9848 241.1060 72.3315 11.8007 0 -991.2952088 6.408E-9 2.634E-5 21.6631345,-24.478644,2.8155095,1.0416205,-2.0212275,13.8592862 C01 [X(C17H16N2O3)] -0.3202817 2.589335 -0.219537 @ 0.000028416 -0.000118610 0.000044252 0.000025413 0.000011105 -0.000006225 -0.000013667 0.000021280 -0.000006817 -0.000032018 -0.000025161 -0.000038822 -0.000012356 -0.000012997 0.000013192 0.000031859 -0.000049142 0.000048908 -0.000033099 0.000031304 -0.000018287 0.000012581 0.000016464 -0.000032150 0.000002477 0.000007725 -0.000008079 0.000012116 0.000173193 -0.000071227 -0.000017877 0.000003744 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0.000009490 -0.000001621 -0.000001267 280.19349999999986 AuxInfo=1/0/N:21,22,11,12,13,14,15,16,18,19,8,9,17,20,6,7,10,4,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2,20.1/rA:38O1OONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s4s5;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s3s18s19;s2;s3;s6;s4;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231112 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:21,22,11,12,13,14,15,16,18,19,8,9,17,20,6,7,10,4,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2,20.1/rA:38O1OONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s4s5;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s3s18s19;s2;s3;s6;s4;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6096.inp" -scrdir="/scratch/" chk=000231112-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 000231112 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000199 0.000040 0.038551 0.013085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.970626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.6848351067 252 592 252 78 78 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 38 38 38 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 0 0 280.19349999999986 AuxInfo=1/0/N:21,22,11,12,13,14,15,16,18,19,8,9,17,20,6,7,10,4,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2,20.1/rA:38O1OONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s4s5;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s3s18s19;s2;s3;s6;s4;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.364307 0.000000 8.928653 8.984920 0.000000 2.374766 6.495579 7.926719 0.000000 2.420103 7.517660 6.509242 2.307439 0.000000 3.599373 5.766574 6.704169 1.468186 2.406270 0.000000 3.462460 6.629094 5.700621 2.294173 1.326218 1.554896 0.000000 4.634565 4.238246 6.906105 2.508542 3.550673 1.529088 2.616233 0.000000 4.818869 6.856100 4.234342 3.722882 2.451288 2.671333 1.466409 3.329141 0.000000 1.251735 7.463042 7.866422 1.402097 1.463688 2.391301 2.260934 3.521545 3.676387 0.000000 5.868635 3.681732 7.266446 3.573893 4.838748 2.558105 3.777035 1.418551 4.231012 4.770202 0.000000 4.769250 3.759536 7.198156 3.144436 3.813139 2.562292 3.148711 1.414551 3.792788 3.817020 2.436549 0.000000 5.998508 6.301700 3.676044 4.467439 3.751909 3.110976 2.536859 3.327145 1.426147 4.783072 3.773858 3.951528 0.000000 5.261768 8.007915 3.749704 4.748890 2.874846 3.947940 2.489490 4.662365 1.422871 4.316895 5.631356 4.902879 2.447648 0.000000 6.961628 2.381529 7.863168 4.767374 5.996110 3.857504 4.960016 2.459321 5.277960 5.924508 1.406499 2.822077 4.673394 6.615353 0.000000 6.059956 2.497575 7.800886 4.456062 5.200823 3.864283 4.499864 2.460635 4.933799 5.185665 2.824186 1.410683 4.821553 6.005067 2.456732 0.000000 7.045510 1.400862 8.114774 5.127874 6.147622 4.369463 5.254495 2.840529 5.575645 6.098840 2.442131 2.444193 5.132995 6.778511 1.417638 1.419149 0.000000 7.256061 7.022182 2.378452 5.856114 4.910287 4.512779 3.815708 4.629066 2.459267 6.075469 4.912664 5.119415 1.402143 2.822122 5.611577 5.796607 6.018464 0.000000 6.661223 8.597388 2.494661 6.079879 4.279859 5.134406 3.790627 5.675420 2.465545 5.718830 6.462071 5.893345 2.833450 1.405063 7.320521 6.821817 7.482313 2.462081 0.000000 7.544774 8.151514 1.396067 6.546605 5.125546 5.361523 4.307354 5.660034 2.841552 6.471997 6.158243 5.984105 2.443383 2.439453 6.884410 6.729588 7.146770 1.419756 1.421426 0.000000 8.836468 1.466073 9.571550 7.248346 8.079131 6.647584 7.333607 5.145670 7.554664 8.042360 4.894199 4.301572 7.138641 8.558901 3.725826 2.891860 2.453429 7.797283 9.125057 8.774419 0.000000 9.555279 10.241008 1.468213 8.865161 7.172834 7.766023 6.580913 8.080327 5.150597 8.603319 8.577041 8.272176 4.897072 4.299249 9.204226 8.919832 9.365408 3.728461 2.895307 2.455430 10.716646 0.000000 4.275456 6.186682 6.686562 2.133724 3.110563 1.110986 2.182697 2.156289 2.973588 3.119686 2.609036 3.453737 3.116955 4.282196 4.013271 4.615561 4.835479 4.449791 5.341126 5.407308 7.235552 7.816143 0.000000 2.710468 6.467943 8.856564 1.017936 3.282085 2.204994 3.290011 2.870737 4.690260 2.133177 3.697761 3.479107 5.311634 5.760231 4.783200 4.618880 5.170751 6.712531 7.079610 7.489020 7.240262 9.839511 2.669003 0.000000 6.155846 4.546909 7.356713 3.787329 5.135206 2.760167 4.038049 2.181937 4.448019 5.048884 1.097705 3.433678 3.888933 5.868204 2.166031 3.921857 3.433597 4.985801 6.658556 6.284275 5.855509 8.701292 2.346793 3.873035 0.000000 4.130444 4.658218 7.231717 3.034470 3.247412 2.766375 2.921680 2.176156 3.673076 3.302454 3.432486 1.096536 4.187979 4.552363 3.918601 2.169018 3.435252 5.339647 5.636105 5.972644 4.956318 8.153872 3.825084 3.495493 4.343187 0.000000 6.099519 5.537494 4.533928 4.219807 4.103179 2.758528 2.781748 2.687529 2.191285 4.848900 2.814216 3.536724 1.093986 3.445292 3.719091 4.298521 4.371950 2.155957 3.927269 3.428963 6.527035 5.850633 2.616622 4.917783 2.859673 4.041166 0.000000 4.696064 8.595827 4.662232 4.692931 2.503457 4.219270 2.665214 5.090630 2.163786 3.951978 6.218932 5.222325 3.430793 1.094586 7.248014 6.409246 7.331517 3.916450 2.177937 3.439613 9.062042 4.974965 4.671880 5.704644 6.492952 4.669572 4.340184 0.000000 7.927971 2.559990 8.379034 5.666961 6.977917 4.745210 5.893098 3.458792 6.125988 6.890522 2.188520 3.915850 5.357136 7.475168 1.094000 3.438571 2.166509 6.164249 8.086142 7.507824 4.023123 9.774964 4.709936 5.607969 2.516856 5.012327 4.332773 8.173008 0.000000 6.457527 2.788919 8.255413 5.173804 5.707338 4.730437 5.169432 3.444195 5.567776 5.711047 3.918037 2.168923 5.562475 6.470692 3.454866 1.093954 2.193955 6.440271 7.246827 7.232607 2.588655 9.275067 5.578611 5.336928 5.015718 2.484527 5.177119 6.789795 4.348703 0.000000 8.177903 6.940549 2.555990 6.589676 5.889955 5.171707 4.715836 5.084783 3.459394 6.965781 5.077509 5.619392 2.183048 3.915631 5.597739 6.098568 6.085601 1.093842 3.442397 2.166924 7.781628 4.021877 4.990902 7.369174 5.074008 6.002491 2.503670 5.010086 5.974824 6.771628 0.000000 7.193411 9.560793 2.787727 6.907468 4.914326 6.084816 4.653883 6.679188 3.450004 6.376986 7.526114 6.807816 3.927197 2.164870 8.374028 7.731682 8.467510 3.459894 1.093806 2.196377 10.001163 2.593419 6.326323 7.921258 7.738171 6.440179 5.021036 2.503664 9.156562 8.067960 4.351822 0.000000 9.903776 2.048494 10.320606 8.267164 9.154516 7.642795 8.371169 6.123376 8.542836 9.108780 5.714164 5.366913 8.029137 9.553902 4.429659 3.963482 3.327580 8.604459 10.052178 9.610608 1.099632 11.484011 8.162221 8.215353 6.595316 6.052342 7.377250 10.098573 4.485547 3.682631 8.482909 10.930136 0.000000 8.426901 2.134005 10.162174 7.017922 7.953982 6.637424 7.361630 5.196628 7.770125 7.760986 5.122483 4.225621 7.540744 8.763450 4.093334 2.877715 2.776883 8.332596 9.462197 9.264109 1.107205 11.263259 7.319160 6.917664 6.122480 4.747688 6.955987 9.146470 4.517411 2.384544 8.437877 10.315118 1.804393 0.000000 8.808914 2.134295 8.898191 7.334933 7.845751 6.649071 7.107801 5.201183 7.172973 7.987049 5.128715 4.230084 6.770355 8.045887 4.099245 2.880955 2.780280 7.305270 8.509692 8.166034 1.107188 9.969514 7.298736 7.471699 6.131574 4.752831 6.298576 8.558099 4.525495 2.384518 7.312719 9.325792 1.804335 1.810453 0.000000 9.394559 10.150944 2.134184 8.869690 7.058078 7.847557 6.581009 8.103410 5.208109 8.504995 8.724157 8.111555 5.133056 4.228599 9.298671 8.722897 9.297266 4.101281 2.883500 2.781534 10.484371 1.106647 8.051079 9.854697 8.977694 7.883213 6.125101 4.774584 9.947525 8.956069 4.521608 2.388911 11.271412 10.981051 9.668712 0.000000 9.369013 10.877316 2.133785 8.830549 7.045027 7.821978 6.569050 8.337233 5.202387 8.478272 8.893816 8.630295 5.127521 4.224896 9.660198 9.417936 9.905888 4.097079 2.882492 2.779239 11.413272 1.106647 7.811342 9.820336 8.936211 8.459057 6.124208 4.769900 10.256153 9.824649 4.518996 2.390993 12.227765 11.903228 10.713305 1.810828 0.000000 10.623838 10.803988 2.049154 9.845016 8.229199 8.687207 7.575688 8.919702 6.124656 9.646693 9.303558 9.120871 5.710974 5.362797 9.845122 9.672300 10.020695 4.427005 3.965549 3.326155 11.277044 1.099387 8.684572 10.802698 9.398201 9.069006 6.582817 6.069835 10.333338 10.020882 4.477882 3.687679 11.974777 11.897474 10.509932 1.804911 1.804951 0.000000 C17H16N2O3 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 0 0 280.19349999999986 AuxInfo=1/0/N:21,22,11,12,13,14,15,16,18,19,8,9,17,20,6,7,10,4,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2,20.1/rA:38O1OONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s4s5;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s3s18s19;s2;s3;s6;s4;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3115097 0.1725479 0.1226986 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= 13530 NPrTT= 69888 LenC2= 11450 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.967708484523 -990.966726859971 0.000981624552 -990.884575457316 0.082151402655 -991.012247449249 -0.127671991933 -991.236488813624 -0.224241364375 -991.280348801695 -0.043859988070 -991.292391848332 -0.012043046637 -991.294588920444 -0.002197072112 -991.295156024862 -0.000567104417 -991.295261950323 -0.000105925461 -991.295272237121 -0.000010286798 -991.295241223779 0.000031013341 -991.295239818752 0.000001405027 -991.295242170251 -0.000002351499 -991.295242291781 -0.000000121529 -991.295242420050 -0.000000128269 -991.295242432207 -0.000000012157 -991.295242433117 -0.000000000910 -991.295242433162 -0.000000000045 -991.295242433121 0.000000000041 -991.295242433 20 9.865491269280e+02 -5.618479123474e+03 1.986949919006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227761. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.78D+02 1.55D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.22D+02 2.72D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.16D+00 7.13D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.12D-03 2.24D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.59D-07 2.81D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.22D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.90D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.537 17.213 252.174 10.551 -19.109 157.422 417.020 42.207 537.732 28.839 -93.274 333.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3508.500S Wed Jan 3 19:04:52 2018 -18.80998 -18.80301 -18.73083 -14.02372 -13.99961 -10.01135 -9.98302 -9.97711 -9.96811 -9.96644 -9.96329 -9.95941 -9.92672 -9.92660 -9.92321 -9.92184 -9.92057 -9.92000 -9.91921 -9.91895 -9.91673 -9.91564 -0.98573 -0.97884 -0.95680 -0.89287 -0.81370 -0.79270 -0.78547 -0.72263 -0.70432 -0.69462 -0.69257 -0.66810 -0.65166 -0.62631 -0.58051 -0.57067 -0.56683 -0.54253 -0.53974 -0.51671 -0.49486 -0.49039 -0.46724 -0.45765 -0.44605 -0.44086 -0.42650 -0.42358 -0.42171 -0.41423 -0.40982 -0.40349 -0.39145 -0.38861 -0.37984 -0.37822 -0.36371 -0.35856 -0.35437 -0.34718 -0.34339 -0.33789 -0.32619 -0.32362 -0.31383 -0.29306 -0.28962 -0.28813 -0.26754 -0.24281 -0.24169 -0.22960 -0.22082 -0.20880 -0.20457 -0.19689 -0.09766 -0.05365 -0.05112 -0.04291 -0.01487 0.03078 0.03190 0.03481 0.06804 0.07902 0.08037 0.08169 0.08357 0.08856 0.10114 0.10262 0.11676 0.12883 0.13218 0.13513 0.14121 0.14764 0.15078 0.15602 0.15759 0.16059 0.16158 0.16633 0.17645 0.17933 0.18439 0.19190 0.20135 0.20265 0.21443 0.21933 0.22178 0.23216 0.24412 0.24769 0.25474 0.26573 0.26833 0.27058 0.27995 0.28301 0.28618 0.28821 0.29633 0.30022 0.30808 0.31498 0.31915 0.32449 0.32945 0.33968 0.34457 0.34770 0.35314 0.36119 0.36265 0.37014 0.37204 0.37729 0.38176 0.38895 0.39304 0.39942 0.40511 0.41028 0.41491 0.41939 0.42337 0.42777 0.43302 0.43956 0.45525 0.45830 0.47641 0.49012 0.49524 0.50029 0.51326 0.52601 0.53000 0.54856 0.56178 0.57544 0.58865 0.59535 0.60647 0.61202 0.61542 0.62134 0.64246 0.65225 0.65977 0.66821 0.68703 0.69639 0.72404 0.72792 0.74430 0.76136 0.77102 0.77578 0.78753 0.79417 0.80336 0.81987 0.84005 0.84927 0.85705 0.87418 0.88700 0.90595 0.91187 0.92498 0.94900 0.95589 0.96794 0.99514 1.00346 1.01263 1.01884 1.03230 1.03535 1.03848 1.06014 1.06354 1.07133 1.07535 1.07893 1.11790 1.13446 1.14703 1.17222 1.18661 1.20616 1.23265 1.26758 1.28023 1.33400 1.37603 1.39868 1.45525 1.47671 1.50218 1.51070 1.66410 1.76880 1.78019 22.26558 22.35222 22.43720 22.49923 22.50283 22.51032 22.52693 22.56357 22.56568 22.58529 22.61643 22.66521 22.70491 22.71546 22.72445 22.77266 22.78129 31.47995 31.55667 41.54029 41.54836 41.54984 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 37 38 O O O N N 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 H H -0.208467 -0.261874 -0.256476 -0.418980 -0.101116 -0.365407 0.072528 0.573010 0.339886 0.035273 -0.436284 -0.385810 -0.343004 -0.370211 -0.359133 -0.348891 0.313768 -0.375121 -0.357621 0.325230 -0.538033 -0.536489 0.255877 0.320839 0.239320 0.249658 0.249554 0.288938 0.254013 0.244705 0.254535 0.246516 0.247969 0.223975 0.223756 0.226813 0.227365 0.249385 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 O N N C C C C C C C C C C C C C C C C C -0.208467 -0.261874 -0.256476 -0.098140 -0.101116 -0.109530 0.072528 0.573010 0.339886 0.035273 -0.196963 -0.136151 -0.093450 -0.081273 -0.105120 -0.104186 0.313768 -0.120586 -0.111105 0.325230 0.157668 0.167074 0.00000 -2.14510414e-01 -2.60450187e+00 1.59869604e-01 2.63536927e+02 1.72126776e+01 2.52173695e+02 1.05510398e+01 -1.91093876e+01 1.57422181e+02 -4.5557 -3.5295 0.0001 0.0005 0.0006 4.9558 22.8904 34.5593 39.1980 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 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|A|A|A|A|A|A 22.8624 34.5412 39.1494 61.4274 70.2993 84.3792 106.4448 120.0373 154.8631 171.7182 181.8732 215.0153 227.5275 239.1551 242.4755 271.0946 287.9127 312.3697 364.8808 399.9422 413.5918 414.6974 455.3144 470.9747 483.1565 519.7345 525.7432 531.7852 574.7785 581.9725 617.7107 629.9796 637.3123 710.6098 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