Gaussian 09 GINC-KIMIK2067 CBGUSER 000292307 EM64L-G09RevD.01 10-Apr-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 250.19069999999988 0 1 AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2707.inp" -scrdir="/scratch/" chk=000292307.chk nprocshared=4 mem=3GB #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 000292307 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 20 16 3 14 16 31 19 20 6 7 21 22 8 23 24 9 25 26 9 10 11 12 27 13 28 13 14 29 30 16 17 18 19 32 20 33 34 35 1.2038 1.3728 1.3057 1.4244 1.0273 1.3577 1.3578 1.5502 1.5506 1.1019 1.1019 1.5023 1.105 1.105 1.5019 1.1047 1.1047 1.4178 1.3854 1.3879 1.4128 1.0919 1.4038 1.0868 1.4032 1.4772 1.0881 1.1007 1.5092 1.3976 1.3977 1.4061 1.089 1.406 1.089 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 16 19 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 12 16 16 17 1 1 3 15 15 19 15 15 20 4 4 17 4 4 18 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 16 31 31 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 10 10 8 11 11 12 27 27 13 28 28 13 14 14 12 29 29 12 30 30 17 18 18 3 15 15 19 32 32 20 33 33 17 34 34 18 35 35 119.0755 118.2971 121.735 119.9678 118.2303 107.3931 110.7032 110.7027 110.7145 110.7139 106.6523 105.2274 111.468 111.4671 111.2311 111.2304 106.3214 105.1963 111.3626 111.3632 111.2793 111.2801 106.4588 111.0592 128.0527 120.888 111.124 128.3502 120.5258 118.6778 121.2556 120.0666 118.8512 121.0188 120.13 120.2894 121.3903 118.3203 120.7677 118.955 120.2773 119.1722 125.7644 115.0634 119.918 119.9113 120.138 124.9422 124.4538 110.604 118.0572 121.2071 120.7303 118.0583 121.2005 120.7358 122.758 116.0736 121.1684 122.7571 116.0667 121.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 14 14 3 3 2 2 31 31 20 20 19 19 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 23 23 24 24 5 5 25 25 26 26 6 6 10 10 6 6 9 9 7 7 8 8 8 8 27 27 9 9 28 28 10 10 14 14 10 10 13 13 17 17 18 18 16 16 18 18 16 16 17 17 15 15 32 32 15 15 33 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 3 3 14 14 16 16 16 16 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 31 12 30 1 15 1 15 17 34 18 35 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 27 12 27 13 28 13 28 13 14 13 14 12 29 12 29 11 29 11 29 2 30 2 30 1 3 1 3 19 32 19 32 20 33 20 33 4 34 4 34 4 35 4 35 179.9884 -0.014 179.9987 0.0015 -0.0206 179.9816 179.9818 -0.0161 -0.3821 179.5436 0.3835 -179.546 -0.0057 -120.6918 120.6792 -120.9786 118.3352 -0.2937 120.9663 0.2802 -118.3488 0.0057 -120.6617 120.6744 120.9716 0.3042 -118.3598 -120.9592 118.3735 -0.2905 0.0035 -179.9957 120.8452 -59.154 -120.8368 59.164 -0.0037 179.9953 120.7184 -59.2825 -120.727 59.272 0.0001 -179.999 179.9994 0.0003 179.9997 0.004 0.0006 -179.9951 179.9998 0.0 -0.0013 179.999 -0.0005 179.9965 179.9953 -0.0077 0.0014 179.9987 -179.9989 -0.0015 -0.0005 -179.9978 -179.9976 0.0051 0.1616 -179.8409 -179.8413 0.1562 -88.9779 91.02 88.9463 -91.0558 177.9624 -1.1961 0.043 -179.1155 -177.9612 1.1976 -0.0416 179.1171 0.174 -179.7479 179.3367 -0.5853 -0.1769 179.7491 -179.3397 0.5863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9010 LenP2D= 28848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00378 0.01042 0.01069 0.01161 0.01370 0.01473 0.01564 0.01630 0.01695 0.01727 0.01989 0.02009 0.02038 0.02044 0.02067 0.02085 0.02099 0.02123 0.02141 0.02151 0.02152 0.02236 0.02468 0.03128 0.03413 0.03534 0.04754 0.04953 0.05234 0.05722 0.05868 0.06939 0.07272 0.08185 0.08193 0.09324 0.10932 0.14264 0.14840 0.15504 0.15970 0.15999 0.16003 0.16009 0.16028 0.16153 0.18984 0.20292 0.21694 0.21957 0.22124 0.22466 0.22858 0.23141 0.23672 0.23889 0.24626 0.24762 0.25218 0.26642 0.26997 0.27269 0.29895 0.30542 0.31895 0.33140 0.33145 0.33194 0.33220 0.33449 0.33526 0.33691 0.33958 0.33980 0.34304 0.34674 0.34945 0.35059 0.35113 0.35364 0.35993 0.38296 0.38692 0.41101 0.41302 0.42820 0.43570 0.43908 0.44112 0.44444 0.45285 0.46430 0.49362 0.49901 0.51377 0.52672 0.69227 0.79571 RFO step: Lambda=-1.27842663D-07. 1 2 3 0.00128928 0.00000154 0.00000000 0.00000138 0.00000128 0.00000128 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 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 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 D89 D90 2.38093 2.61737 2.49130 2.65332 1.94930 2.58663 2.58094 2.94975 2.95088 2.08984 2.08557 2.87898 2.09592 2.08680 2.87757 2.08792 2.09700 2.69434 2.64817 2.66249 2.69818 2.06939 2.67107 2.07106 2.68987 2.76971 2.07425 2.09925 2.85659 2.67753 2.68225 2.66649 2.06719 2.67138 2.07131 2.07000 2.07087 2.04077 2.10414 2.10104 2.07593 2.03911 1.83162 1.90770 1.96822 1.90673 1.96739 1.88118 1.80104 1.93201 1.97051 1.92031 1.97412 1.86666 1.79976 1.97089 1.93103 1.97610 1.92048 1.86636 1.92131 2.25284 2.10896 1.92445 2.25913 2.09953 2.08117 2.13100 2.07099 2.07909 2.10760 2.09648 2.08787 2.11982 2.07550 2.10973 2.09084 2.08260 2.11689 2.13246 2.03384 2.05372 2.17204 2.05676 2.16172 2.12963 1.99164 2.07931 2.08275 2.12109 2.07633 2.13015 2.07575 2.15672 2.01888 2.10758 2.15787 2.02009 2.10519 3.09006 0.01841 3.13583 -0.00468 -0.07029 3.09200 3.00236 -0.11853 -0.00796 3.13190 0.01397 -3.11914 0.48334 -1.57057 2.62058 -1.55983 2.66944 0.57741 2.63128 0.57736 -1.51467 -0.48239 -2.62141 1.57056 1.56144 -0.57758 -2.66879 -2.63086 1.51331 -0.57790 -0.30697 2.84818 1.75513 -1.37290 -2.44180 0.71336 0.30519 -2.84953 2.44072 -0.71400 -1.75517 1.37330 0.00101 -3.12885 3.13034 0.00048 3.13166 -0.01768 0.00491 3.13874 -3.13227 0.01668 -0.00493 -3.13917 -0.00579 3.13402 -3.13990 -0.00009 0.00400 -3.13182 3.13829 0.00246 0.00136 3.13721 -3.13850 -0.00264 0.00270 -3.13991 -3.14066 -0.00008 -0.39589 2.72543 2.70554 -0.45633 3.12798 -0.00412 0.02384 -3.10825 -3.11968 -0.02550 -0.01832 3.07587 -0.01107 3.13234 3.12081 -0.01896 -0.00078 3.13194 -3.09646 0.03626 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00006 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00007 -0.00006 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00033 -0.00037 -0.00001 -0.00008 0.00009 0.00001 0.00007 -0.00008 0.00079 -0.00022 -0.00100 0.00023 0.00134 0.00086 0.00234 0.00185 0.00010 0.00006 -0.00028 -0.00046 -0.00019 -0.00025 -0.00029 -0.00028 -0.00034 -0.00039 -0.00019 -0.00025 -0.00030 0.00013 0.00014 0.00006 0.00023 0.00023 0.00015 0.00014 0.00014 0.00007 0.00018 0.00046 0.00043 0.00071 0.00036 0.00064 -0.00004 -0.00037 -0.00010 -0.00043 -0.00020 -0.00054 -0.00009 0.00021 -0.00035 -0.00005 -0.00039 -0.00019 -0.00008 0.00012 0.00051 0.00034 0.00015 -0.00002 0.00011 0.00023 -0.00008 0.00004 -0.00012 -0.00016 0.00005 0.00001 0.00000 0.00003 -0.00012 -0.00009 0.00044 -0.00072 0.00056 -0.00060 -0.00041 0.00007 0.00048 0.00096 0.00065 0.00067 -0.00019 -0.00018 -0.00086 -0.00071 0.00003 0.00018 0.00013 0.00018 0.00011 0.00016 0.00022 0.00041 0.00006 0.00025 2.38094 2.61746 2.49125 2.65317 1.94928 2.58679 2.58077 2.94974 2.95085 2.08983 2.08553 2.87896 2.09589 2.08680 2.87756 2.08791 2.09699 2.69430 2.64817 2.66248 2.69812 2.06939 2.67101 2.07104 2.68987 2.76970 2.07422 2.09926 2.85666 2.67776 2.68200 2.66627 2.06719 2.67152 2.07132 2.07000 2.07088 2.04060 2.10434 2.10086 2.07597 2.03908 1.83169 1.90774 1.96818 1.90677 1.96737 1.88110 1.80102 1.93224 1.97039 1.92028 1.97410 1.86664 1.79974 1.97083 1.93124 1.97613 1.92034 1.86634 1.92136 2.25280 2.10895 1.92447 2.25910 2.09954 2.08116 2.13099 2.07101 2.07908 2.10760 2.09648 2.08789 2.11984 2.07545 2.10972 2.09083 2.08262 2.11693 2.13249 2.03376 2.05350 2.17235 2.05669 2.16173 2.12968 1.99159 2.07935 2.08233 2.12146 2.07638 2.13047 2.07538 2.15671 2.01880 2.10767 2.15789 2.02016 2.10511 3.09086 0.01818 3.13483 -0.00446 -0.06895 3.09286 3.00470 -0.11668 -0.00785 3.13195 0.01369 -3.11961 0.48315 -1.57082 2.62029 -1.56011 2.66910 0.57702 2.63109 0.57711 -1.51496 -0.48226 -2.62127 1.57062 1.56167 -0.57735 -2.66864 -2.63072 1.51345 -0.57784 -0.30679 2.84865 1.75556 -1.37219 -2.44144 0.71400 0.30515 -2.84989 2.44062 -0.71443 -1.75537 1.37277 0.00091 -3.12865 3.12999 0.00043 3.13128 -0.01788 0.00483 3.13886 -3.13176 0.01702 -0.00478 -3.13919 -0.00569 3.13424 -3.13998 -0.00005 0.00388 -3.13198 3.13833 0.00247 0.00136 3.13724 -3.13862 -0.00273 0.00315 -3.14063 -3.14010 -0.00068 -0.39630 2.72549 2.70602 -0.45537 3.12863 -0.00345 0.02365 -3.10843 -3.12054 -0.02621 -0.01829 3.07604 -0.01094 3.13253 3.12092 -0.01880 -0.00056 3.13235 -3.09640 0.03650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.006214 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426027e-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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 20 16 3 14 16 31 19 20 6 7 21 22 8 23 24 9 25 26 9 10 11 12 27 13 28 13 14 29 30 16 17 18 19 32 20 33 34 35 1.2599 1.3851 1.3183 1.4041 1.0315 1.3688 1.3658 1.5609 1.5615 1.1059 1.1036 1.5235 1.1091 1.1043 1.5227 1.1049 1.1097 1.4258 1.4014 1.4089 1.4278 1.0951 1.4135 1.096 1.4234 1.4657 1.0976 1.1109 1.5116 1.4169 1.4194 1.411 1.0939 1.4136 1.0961 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 16 19 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 12 16 16 17 1 1 3 15 15 19 15 15 20 4 4 17 4 4 18 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 16 31 31 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 10 10 8 11 11 12 27 27 13 28 28 13 14 14 12 29 29 12 30 30 17 18 18 3 15 15 19 32 32 20 33 33 17 34 34 18 35 35 116.9276 120.5586 120.3807 118.9418 116.8324 104.9439 109.3034 112.7705 109.2476 112.7233 107.7837 103.1919 110.696 112.902 110.0259 113.1088 106.9518 103.1184 112.9235 110.6399 113.2224 110.0354 106.9345 110.083 129.0783 120.8343 110.2631 129.4387 120.2941 119.2422 122.0974 118.659 119.123 120.7564 120.1192 119.6262 121.4565 118.9172 120.8788 119.7961 119.3242 121.2887 122.1808 116.5305 117.6696 124.4487 117.8436 123.8575 122.0187 114.1128 119.1355 119.3326 121.5297 118.9651 122.0485 118.9318 123.5708 115.6734 120.7557 123.6369 115.7427 120.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 14 14 3 3 2 2 31 31 20 20 19 19 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 23 23 24 24 5 5 25 25 26 26 6 6 10 10 6 6 9 9 7 7 8 8 8 8 27 27 9 9 28 28 10 10 14 14 10 10 13 13 17 17 18 18 16 16 18 18 16 16 17 17 15 15 32 32 15 15 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 3 3 14 14 16 16 16 16 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 31 12 30 1 15 1 15 17 34 18 35 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 27 12 27 13 28 13 28 13 14 13 14 12 29 12 29 11 29 11 29 2 30 2 30 1 3 1 3 19 32 19 32 20 33 20 33 4 34 4 34 4 35 4 177.0477 1.0546 179.67 -0.2684 -4.0276 177.1587 172.0225 -6.7912 -0.4559 179.4446 0.8005 -178.7138 27.6933 -89.9873 150.1483 -89.3715 152.9479 33.0834 150.761 33.0804 -86.7841 -27.6389 -150.1959 89.9865 89.4641 -33.0928 -152.9104 -150.737 86.7061 -33.1115 -17.5883 163.1889 100.5617 -78.6611 -139.9047 40.8724 17.486 -163.2658 139.8427 -40.909 -100.5639 78.6844 0.0576 -179.27 179.355 0.0274 179.4312 -1.0132 0.2812 179.8368 -179.4659 0.9555 -0.2826 -179.8612 -0.3319 179.566 -179.9029 -0.005 0.2293 -179.4402 179.8106 0.1411 0.0779 179.749 -179.8226 -0.1515 0.1548 -179.9035 -179.9465 -0.0049 -22.6827 156.1555 155.016 -26.1459 179.2198 -0.236 1.366 -178.0899 -178.7445 -1.4609 -1.0496 176.2341 -0.6343 179.47 178.8092 -1.0865 -0.0449 179.4468 -177.4143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773588 0.000000 2.332887 1.372848 0.000000 5.070936 6.373422 5.013031 0.000000 8.332482 6.629712 7.999833 12.945308 0.000000 6.828490 5.337108 6.685180 11.550151 1.550163 0.000000 8.600313 6.481455 7.838571 12.851283 1.550631 2.498908 0.000000 6.196526 4.233362 5.606208 10.589119 2.425559 1.502327 2.408462 0.000000 7.342435 5.059511 6.398373 11.408464 2.425094 2.407889 1.501896 1.417808 0.000000 4.910776 2.850308 4.222942 9.204186 3.785113 2.596531 3.719905 1.385369 2.438463 0.000000 7.421031 4.839254 6.064141 10.982823 3.788305 3.719706 2.601625 2.436232 1.387855 2.833939 0.000000 5.014802 2.401534 3.667457 8.651669 4.778766 3.847709 4.280350 2.407035 2.791298 1.412815 2.440265 0.000000 6.364440 3.656105 4.782471 9.629538 4.774195 4.274861 3.844211 2.785375 2.403509 2.442312 1.403761 1.403221 0.000000 4.077335 1.305712 2.309070 7.217314 6.189651 5.113478 5.757389 3.773386 4.267764 2.520377 3.774555 1.477208 2.473437 0.000000 2.404698 3.696605 2.412399 2.799615 10.174842 8.760283 10.160588 7.848823 8.754622 6.469712 8.475371 6.066761 7.190988 4.718930 0.000000 1.203819 2.401593 1.424413 4.308392 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4.553868 4.301360 4.944011 5.387128 8.791951 7.282347 9.562577 9.638831 10.962810 11.028969 2.428353 2.792867 1.778704 0.000000 9.605799 7.263102 8.587411 13.720776 2.236780 3.421511 1.104882 3.302905 2.205970 4.553390 2.947382 4.958295 4.298112 6.406266 11.000850 9.634088 12.078140 11.423591 13.364746 12.804238 2.428630 2.792938 4.034952 4.233723 0.000000 9.320808 7.051731 8.391195 13.504455 2.211654 2.983156 1.109686 3.021826 2.169790 4.296103 3.107127 4.843871 4.354647 6.284317 10.768237 9.388979 11.888060 11.154391 13.177539 12.549711 3.077131 2.450191 3.097070 4.034062 1.779446 0.000000 4.249733 2.570033 3.902957 8.876532 4.335459 2.954694 4.608509 2.189480 3.463640 1.095077 3.949601 2.176607 3.448209 2.733229 6.024487 4.535030 6.953900 6.769429 8.316874 8.171751 4.647255 5.175963 3.268549 2.906031 5.462340 5.131476 0.000000 8.580572 5.849024 6.970421 11.894220 4.327518 4.599959 2.946096 3.456895 2.183005 3.950759 1.095957 3.459003 2.180299 4.667696 9.403495 8.245545 10.642800 9.521571 11.783837 10.828288 4.640047 5.167236 5.122111 5.453488 2.900031 3.260692 5.045504 0.000000 6.812853 4.005028 4.848407 9.519558 5.806267 5.420545 4.816052 3.913666 3.429414 3.455975 2.178221 2.182044 1.097646 2.689528 7.192593 6.220217 8.485205 7.162036 9.520764 8.417299 6.072876 6.790435 5.907597 6.029309 5.077691 5.212432 4.347593 2.508865 0.000000 4.742242 2.128855 2.554280 7.154841 6.964180 6.086442 6.396922 4.639552 4.875179 3.495725 4.073883 2.199259 2.662109 1.110874 4.817207 3.956185 6.126653 4.805907 7.137056 6.093701 7.202483 7.966351 6.481962 6.387738 6.887768 6.846502 3.829555 4.751902 2.387459 0.000000 3.250736 2.104171 1.031524 4.888877 8.608909 7.470387 8.318958 6.221938 6.814739 4.860702 6.241347 3.985078 4.860706 2.520064 2.568953 2.106473 3.906767 2.581943 4.849560 3.911480 8.813829 9.573500 7.766231 7.519113 8.913901 8.779818 4.668892 7.009506 4.683437 2.296372 0.000000 2.570427 5.000932 4.007679 3.435691 10.987671 9.600944 11.267010 8.877385 9.941940 7.542285 9.841140 7.390633 8.640530 6.191298 2.173196 2.682524 1.093912 3.423308 2.191365 3.859465 11.053070 11.817534 9.807596 9.171465 11.982144 11.818938 6.752097 10.792432 8.782214 6.499213 4.434946 0.000000 4.067745 3.967720 2.721353 3.418323 10.502055 9.290003 10.175633 8.088420 8.681279 6.731893 8.064418 5.888915 6.682535 4.461937 2.206167 2.873824 3.441806 1.096089 3.860659 2.167704 10.803563 11.408852 9.425851 9.363045 10.823849 10.508243 6.458975 8.768803 6.382223 4.107808 2.140450 4.357182 0.000000 4.963827 7.065406 5.827206 2.091086 13.393902 12.026400 13.550268 11.194092 12.156113 9.818353 11.881170 9.456449 10.579313 8.110504 3.439323 4.689134 2.184442 3.861957 1.095398 3.304098 13.471989 14.252108 12.216505 11.658354 14.232743 14.071558 9.117263 12.752098 10.523661 8.148934 5.878443 2.543339 4.954669 0.000000 5.819901 6.374389 5.036409 2.089585 12.978896 11.754373 12.659805 10.570309 11.157124 9.201991 10.485905 8.351461 9.086303 6.904691 3.441630 4.770997 3.861164 2.185699 3.305517 1.095857 13.240260 13.892833 11.889802 11.768059 13.277759 13.001311 8.877471 11.132334 8.678480 6.457232 4.454969 4.954411 2.502320 4.173164 0.000000 1.2882608 0.1008433 0.0942638 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8949 LenP2D= 28608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.681487771907 -856.554895614970 0.126592156937 -856.909909571896 -0.355013956926 -856.944842847064 -0.034933275168 -857.003952038763 -0.059109191699 -857.010981482390 -0.007029443626 -857.011657719185 -0.000676236795 -857.011744131974 -0.000086412789 -857.011762815151 -0.000018683177 -857.011731374500 0.000031440651 -857.011730457020 0.000000917480 -857.011731776528 -0.000001319509 -857.011731761951 0.000000014577 -857.011731801442 -0.000000039491 -857.011731804002 -0.000000002560 -857.011731804119 -0.000000000117 -857.011731804179 -0.000000000060 -857.011731804168 0.000000000011 -857.011731804 18 8.535994491350e+02 -4.637935533752e+03 1.605818535545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26328126e+00 1.27759250e+00 5.29732011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022761758 -0.066469639 -0.026014178 0.000403402 -0.003131564 -0.001238572 0.004220690 -0.009976602 -0.004010667 0.012002000 0.002995223 0.000961236 -0.007943330 -0.005938528 -0.002167049 0.001670772 -0.009183581 -0.003643640 -0.008605483 0.003470675 0.001484307 -0.006960280 0.001082772 0.000536439 -0.003346952 -0.009134279 -0.003552518 0.006444443 -0.005388343 -0.002225407 0.002342202 0.009363466 0.003622139 0.020235129 0.001705487 0.000317776 -0.004734508 0.007637374 0.003101682 -0.017757011 -0.002171274 -0.000575228 -0.014908690 -0.003985959 -0.001328152 0.016707132 0.071053140 0.027926420 0.005460832 -0.002104008 0.008481315 0.005137824 0.004297885 -0.007726256 0.003018191 -0.001033181 0.005067077 0.002935839 0.002761230 -0.004492463 -0.000919383 -0.000901872 0.000469621 -0.000981587 -0.000347140 -0.000911864 0.000895102 -0.000742776 -0.000742338 0.000912648 -0.001039529 -0.000000908 -0.001091653 0.001041543 0.001188007 -0.001105966 0.001554013 -0.000143078 0.003031662 0.000111917 0.000002543 -0.003887191 0.004489642 0.001827386 0.004042298 0.004947520 0.001900228 0.006446097 0.003556480 0.001299814 0.003222754 0.002373146 0.000880344 -0.001562707 -0.001620806 0.002924355 -0.001647575 0.000808152 -0.003191491 -0.000467133 0.000296786 -0.000855004 -0.000447810 -0.000377370 0.000828123 0.071053140 0.011631433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.026752002611 -857.026956322671 -0.000204320060 -857.026956068537 0.000000254133 -857.027078716372 -0.000122647835 -857.027073050700 0.000005665673 -857.027079466570 -0.000006415870 -857.027079521452 -0.000000054883 -857.027079627473 -0.000000106021 -857.027079629579 -0.000000002106 -857.027079629858 -0.000000000279 -857.027079629903 -0.000000000045 -857.027079629890 0.000000000013 -857.027079630 12 8.528505853040e+02 -4.613540762977e+03 1.593976615599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 22 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|22 H 1S|2S|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 1.13255 0.85914 0.97891 0.85574 1.31512 1.04394 1.00868 0.43557 0.22365 0.36562 1.15990 0.83009 0.90127 0.78387 0.82815 1.15923 0.87543 -0.05447 0.19187 0.26372 1.15922 0.83104 0.83472 0.73167 0.91298 0.99509 1.17549 0.11975 0.18168 0.46641 1.15983 0.83029 0.89735 0.74465 1.15351 0.92851 0.82139 0.27077 -0.03283 0.22841 1.17433 0.81426 0.72510 0.62975 0.87628 0.84970 0.91983 0.13588 0.09211 0.22819 1.17427 0.81420 0.72247 0.65869 0.85471 0.89895 0.92049 0.12009 0.16634 0.22142 1.17427 0.81420 0.72247 0.65582 0.88066 0.86850 0.92327 0.13666 0.13110 0.23941 1.17441 0.81382 0.75577 0.42235 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AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292307 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3926.inp" -scrdir="/scratch/" chk=000292307-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 000292307 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000165 0.000039 0.006587 0.001971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.958926e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.6864700448 230 540 230 70 70 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 35 35 35 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 0 250.19069999999988 AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.815113 0.000000 2.351600 1.385052 0.000000 5.112361 6.517350 5.149484 0.000000 8.536577 6.660939 8.043631 13.143876 0.000000 7.109813 5.431297 6.805028 11.830260 1.560940 0.000000 8.821215 6.560843 7.916222 13.064390 1.561537 2.476296 0.000000 6.409685 4.295910 5.678578 10.806121 2.417225 1.523490 2.419804 0.000000 7.536031 5.124658 6.455717 11.596747 2.415886 2.417776 1.522744 1.425784 0.000000 5.092821 2.896896 4.281011 9.404842 3.780610 2.641302 3.750014 1.401354 2.458629 0.000000 7.568734 4.892260 6.089739 11.121116 3.788305 3.752613 2.651345 2.458580 1.408932 2.854809 0.000000 5.123135 2.427594 3.676092 8.789544 4.782943 3.905950 4.336972 2.440763 2.829731 1.427818 2.467627 0.000000 6.475685 3.699565 4.790183 9.747770 4.772969 4.324069 3.898846 2.816079 2.433403 2.464577 1.413472 1.423415 0.000000 4.125107 1.318337 2.304389 7.351132 6.176242 5.161463 5.802117 3.793987 4.294924 2.524084 3.794189 1.465666 2.488349 0.000000 2.427359 3.747452 2.447586 2.859469 10.310110 8.979141 10.304779 7.997358 8.870863 6.598352 8.536670 6.118656 7.224203 4.746562 0.000000 1.259932 2.422243 1.404075 4.369223 8.837970 7.487519 8.906441 6.558568 7.511343 5.169222 7.309891 4.848708 6.075637 3.598609 1.511641 0.000000 2.879971 4.895348 3.699201 2.449622 11.245337 9.880599 11.377980 9.020901 9.986103 7.641419 9.744259 7.302070 8.466543 5.985384 1.416886 2.506358 0.000000 3.697778 4.304927 2.942917 2.450029 10.955967 9.686728 10.761540 8.569333 9.279295 7.178607 8.758450 6.466612 7.383967 5.024115 1.419386 2.593668 2.429164 0.000000 4.277353 6.146376 4.858656 1.368785 12.609627 11.256814 12.683985 10.351995 11.263104 8.961243 10.932847 8.521788 9.609800 7.144678 2.438327 3.805784 1.411047 2.767080 0.000000 4.843838 5.709410 4.337179 1.365775 12.365603 11.096286 12.159964 9.979868 10.670598 8.588935 10.104508 7.850887 8.714975 6.398167 2.440577 3.862950 2.765886 1.413634 2.329504 0.000000 8.703962 6.899437 8.255738 13.312983 1.105893 2.191077 2.190877 2.903016 2.901909 4.134642 4.142133 5.088150 5.078906 6.431951 10.491348 9.025308 11.360507 11.197189 12.727709 12.591317 0.000000 9.338834 7.589375 8.972734 14.041221 1.103638 2.233399 2.233343 3.365376 3.363721 4.715119 4.723113 5.774310 5.764256 7.158675 11.195945 9.710439 12.108403 11.861201 13.483751 13.273748 1.785094 0.000000 7.264121 5.725015 7.066904 11.996882 2.211413 1.109112 2.983426 2.169890 3.019350 3.096637 4.297655 4.360321 4.830003 5.540614 9.163401 7.684223 10.074601 9.844613 11.440973 11.248913 3.077348 2.450997 0.000000 6.756199 5.439037 6.764900 11.649645 2.235526 1.104287 3.420727 2.204782 3.300140 2.934495 4.553868 4.301360 4.944011 5.387128 8.791952 7.282346 9.562577 9.638832 10.962810 11.028969 2.428352 2.792867 1.778704 0.000000 9.605800 7.263102 8.587412 13.720776 2.236781 3.421512 1.104883 3.302905 2.205970 4.553390 2.947381 4.958295 4.298113 6.406267 11.000850 9.634088 12.078141 11.423592 13.364746 12.804239 2.428631 2.792938 4.034952 4.233724 0.000000 9.320808 7.051732 8.391196 13.504455 2.211655 2.983157 1.109686 3.021827 2.169790 4.296104 3.107127 4.843872 4.354647 6.284318 10.768238 9.388979 11.888060 11.154392 13.177540 12.549712 3.077131 2.450191 3.097070 4.034062 1.779445 0.000000 4.249733 2.570032 3.902958 8.876531 4.335459 2.954694 4.608509 2.189480 3.463641 1.095077 3.949602 2.176607 3.448209 2.733230 6.024487 4.535030 6.953900 6.769429 8.316874 8.171752 4.647255 5.175963 3.268550 2.906031 5.462341 5.131476 0.000000 8.580572 5.849024 6.970421 11.894220 4.327518 4.599960 2.946096 3.456895 2.183005 3.950759 1.095957 3.459003 2.180299 4.667696 9.403495 8.245545 10.642800 9.521571 11.783837 10.828288 4.640048 5.167236 5.122111 5.453489 2.900032 3.260692 5.045504 0.000000 6.812853 4.005028 4.848407 9.519558 5.806267 5.420545 4.816052 3.913666 3.429415 3.455974 2.178221 2.182044 1.097646 2.689528 7.192593 6.220217 8.485206 7.162036 9.520764 8.417299 6.072876 6.790435 5.907597 6.029309 5.077691 5.212432 4.347594 2.508864 0.000000 4.742242 2.128855 2.554280 7.154841 6.964180 6.086442 6.396922 4.639552 4.875180 3.495725 4.073884 2.199259 2.662109 1.110874 4.817207 3.956184 6.126653 4.805908 7.137056 6.093701 7.202484 7.966351 6.481962 6.387739 6.887768 6.846503 3.829556 4.751902 2.387460 0.000000 3.250736 2.104171 1.031523 4.888877 8.608909 7.470387 8.318958 6.221938 6.814740 4.860702 6.241348 3.985078 4.860706 2.520063 2.568953 2.106473 3.906767 2.581944 4.849560 3.911480 8.813828 9.573500 7.766231 7.519113 8.913902 8.779819 4.668891 7.009506 4.683437 2.296372 0.000000 2.570427 5.000932 4.007679 3.435691 10.987671 9.600944 11.267009 8.877384 9.941940 7.542285 9.841140 7.390633 8.640530 6.191298 2.173196 2.682524 1.093912 3.423308 2.191364 3.859465 11.053070 11.817534 9.807596 9.171465 11.982144 11.818939 6.752097 10.792432 8.782215 6.499213 4.434946 0.000000 4.067745 3.967720 2.721352 3.418324 10.502055 9.290003 10.175632 8.088420 8.681279 6.731893 8.064418 5.888914 6.682534 4.461937 2.206167 2.873824 3.441807 1.096090 3.860660 2.167705 10.803563 11.408852 9.425851 9.363045 10.823849 10.508243 6.458975 8.768803 6.382223 4.107808 2.140450 4.357182 0.000000 4.963827 7.065406 5.827205 2.091086 13.393902 12.026400 13.550267 11.194092 12.156113 9.818353 11.881170 9.456449 10.579312 8.110503 3.439322 4.689134 2.184442 3.861957 1.095398 3.304098 13.471988 14.252108 12.216505 11.658354 14.232743 14.071558 9.117263 12.752098 10.523661 8.148934 5.878443 2.543339 4.954670 0.000000 5.819901 6.374389 5.036409 2.089584 12.978897 11.754373 12.659804 10.570309 11.157124 9.201991 10.485905 8.351460 9.086303 6.904691 3.441630 4.770997 3.861164 2.185698 3.305517 1.095856 13.240260 13.892833 11.889802 11.768059 13.277759 13.001312 8.877471 11.132334 8.678480 6.457232 4.454969 4.954411 2.502320 4.173164 0.000000 C16H15N3O 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 0 250.19069999999988 AuxInfo=1/0/N:5,7,6,13,11,17,18,19,20,10,14,12,9,15,8,16,4,2,3,1/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:35O1N2NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s2s12;;s1s3s15;s15;s15;s4s17;s4s18;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2882607 0.1008433 0.0942638 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= 11325 NPrTT= 58435 LenC2= 8949 LenP2D= 28608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.702662246961 -856.465551864537 0.237110382423 -856.910078317557 -0.444526453020 -856.954766981626 -0.044688664069 -857.017776514380 -0.063009532754 -857.025237943922 -0.007461429542 -857.026772680124 -0.001534736202 -857.026922529265 -0.000149849141 -857.026947100827 -0.000024571562 -857.027078117274 -0.000131016447 -857.027077231797 0.000000885477 -857.027078577444 -0.000001345647 -857.027078580419 -0.000000002976 -857.027078632568 -0.000000052149 -857.027078640489 -0.000000007920 -857.027078640855 -0.000000000367 -857.027078640850 0.000000000005 -857.027078640861 -0.000000000010 -857.027078641 18 8.528505761676e+02 -4.613540696344e+03 1.593976571490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036510. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.10D+03 2.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.87D+02 4.29D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D+00 1.07D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.23D-03 4.07D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.29D-07 6.72D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.74D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.08D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.988 13.765 197.115 3.599 3.206 94.970 669.010 64.186 446.375 6.765 6.777 156.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.400S 2018-04-10T05:12:24.000+02:00 -18.74859 -14.07676 -14.04993 -14.01281 -10.01868 -9.95402 -9.95188 -9.95074 -9.94862 -9.93877 -9.92865 -9.92491 -9.91572 -9.91558 -9.91282 -9.91140 -9.90563 -9.90509 -9.90161 -9.90107 -0.97542 -0.92935 -0.87754 -0.80599 -0.79120 -0.75565 -0.73932 -0.70760 -0.69157 -0.66753 -0.63539 -0.61613 -0.59078 -0.58035 -0.55716 -0.55652 -0.52550 -0.52055 -0.49698 -0.48187 -0.45532 -0.45002 -0.43732 -0.42653 -0.40925 -0.40824 -0.40582 -0.39922 -0.39608 -0.37797 -0.37062 -0.36838 -0.36216 -0.36123 -0.34617 -0.33440 -0.32505 -0.31717 -0.31399 -0.30508 -0.29740 -0.29217 -0.27001 -0.25600 -0.24882 -0.24425 -0.22479 -0.21819 -0.21219 -0.19868 -0.10526 -0.07749 -0.06508 -0.04107 -0.01153 0.00312 0.03386 0.07207 0.07921 0.08257 0.09396 0.09493 0.09545 0.10023 0.11614 0.12395 0.13205 0.13648 0.13951 0.14276 0.14435 0.15231 0.15619 0.16354 0.17426 0.17528 0.18589 0.19175 0.19477 0.20851 0.21286 0.22121 0.22594 0.23658 0.23875 0.24703 0.25588 0.25654 0.26170 0.26871 0.27053 0.27653 0.27974 0.28809 0.29509 0.30046 0.31166 0.31328 0.31759 0.32413 0.33513 0.34059 0.34502 0.34914 0.34973 0.35980 0.36363 0.36884 0.37633 0.37908 0.38408 0.39031 0.39662 0.40620 0.40641 0.41351 0.41575 0.42222 0.42255 0.43266 0.43588 0.44156 0.44908 0.45298 0.46623 0.46918 0.48922 0.49539 0.51054 0.52145 0.52410 0.54344 0.55947 0.56958 0.57319 0.57797 0.59579 0.60664 0.61758 0.62406 0.62833 0.63840 0.65209 0.66339 0.67387 0.68737 0.70881 0.72870 0.74745 0.75717 0.76823 0.79364 0.83043 0.83421 0.85989 0.88047 0.90384 0.91644 0.92092 0.93145 0.94540 0.95401 0.95936 0.96164 0.98765 1.01252 1.02104 1.04563 1.06076 1.06737 1.07858 1.08249 1.10805 1.12191 1.13476 1.15110 1.15732 1.16612 1.19006 1.22293 1.27806 1.29568 1.32138 1.32900 1.38548 1.42956 1.44667 1.47337 1.53542 1.67782 22.27638 22.29805 22.49480 22.49747 22.51219 22.54899 22.58252 22.58470 22.61960 22.63742 22.64999 22.67601 22.68389 22.70164 22.74177 22.79861 31.42129 31.49374 31.52952 41.54421 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.218916 0.060956 -0.408036 -0.001886 -0.445406 -0.551654 -0.546365 0.311266 0.296832 -0.566710 -0.428854 0.481568 -0.402934 -0.398219 0.276099 0.184360 -0.283010 -0.310401 -0.322397 -0.327895 0.226155 0.219805 0.228893 0.234105 0.229890 0.228045 0.292367 0.241891 0.221518 0.204467 0.287158 0.272728 0.223036 0.247636 0.243905 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 O N N N C C C C C C C C C C C C C C C C -0.218916 0.060956 -0.120878 -0.001886 0.000554 -0.088655 -0.088429 0.311266 0.296832 -0.274343 -0.186962 0.481568 -0.181416 -0.193753 0.276099 0.184360 -0.010282 -0.087366 -0.074761 -0.083989 0.00000 1.46470501e+00 1.49713815e+00 -1.57863302e-01 4.07988082e+02 1.37649413e+01 1.97114562e+02 3.59931148e+00 3.20636909e+00 9.49704600e+01 -0.8211 -0.0006 -0.0002 0.0003 3.9346 8.1896 22.7928 33.4003 37.9065 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 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 22.7630 33.3068 37.8881 57.2621 94.9817 106.3876 150.7997 167.3118 198.1134 210.2993 215.5022 236.2655 283.8843 345.1306 360.4113 365.0915 372.5006 419.3060 432.3311 475.5855 499.8106 550.2344 563.4904 611.1308 619.0384 627.7299 659.6843 668.8149 688.7896 715.4677 744.6316 752.7907 787.2589 825.9873 836.9420 850.8876 873.3162 883.8493 890.4002 912.6078 929.7255 939.8048 954.9452 957.5512 963.0948 965.7467 987.4092 1017.7926 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