Gaussian 09 GINC-KIMIK2075 CBGUSER 000287628 EM64L-G09RevD.01 15-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 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,14,18,13,16,6,5,17,15,12,19,10,7,8,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1ON1CCCC3C3C3C3CC3C3C3C2C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s7;s4;s10;s8;s12s13;s3s4;s10;s12;s16;s2s17s18;s2;s5;s5;s6;s6;s11;s11;s11;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9302.inp" -scrdir="/scratch/" chk=000287628.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 000287628 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 16 16 17 17 18 18 20 20 20 9 19 20 15 5 9 11 15 6 21 22 7 23 24 8 10 9 13 12 16 25 26 27 14 17 14 28 29 18 30 19 31 19 32 33 34 35 1.2101 1.3727 1.4487 1.1545 1.543 1.5614 1.5324 1.4689 1.5302 1.1095 1.1079 1.5034 1.1112 1.1155 1.3857 1.4366 1.4786 1.4333 1.428 1.4294 1.103 1.0968 1.0954 1.4344 1.4182 1.3656 1.0958 1.0891 1.3728 1.093 1.3858 1.0883 1.4262 1.0853 1.0936 1.0989 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 9 9 11 4 4 4 6 6 21 5 5 5 7 7 23 6 6 8 7 7 9 1 1 4 7 7 12 4 4 4 25 25 26 10 10 14 8 8 14 12 12 13 10 10 18 12 12 19 16 16 19 2 2 17 2 2 2 33 33 34 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 11 15 11 15 15 6 21 22 21 22 22 7 23 24 23 24 24 8 10 10 9 13 13 4 8 8 12 16 16 25 26 27 26 27 27 14 17 17 14 28 28 13 29 29 18 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 118.4214 109.4379 110.8279 109.9937 109.4489 107.9139 109.1647 111.6904 109.1177 109.9682 109.95 110.107 105.8354 112.769 108.9807 110.1282 111.0342 108.3726 105.29 120.3733 119.6356 119.9805 123.2451 120.2226 116.5322 119.8018 123.165 117.0331 119.1858 122.4896 118.3242 110.7606 111.5644 112.1398 106.2921 107.7622 108.0627 119.3876 119.9211 120.6913 120.9097 117.6086 121.4817 120.3106 118.5746 121.1146 121.8933 118.7399 119.3668 119.4621 120.3698 120.1679 118.6603 120.8243 120.5153 113.6885 124.5728 121.7386 110.4045 101.5651 110.3969 110.8704 112.223 110.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 15 15 4 4 2 2 -1 -2 180.3977 estimate D2E/DX2|estimate D2E/DX2 179.1456 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 D91 D92 20 20 19 19 19 9 9 9 11 11 11 15 15 15 5 5 11 11 15 15 5 5 5 9 9 9 15 15 15 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 6 6 10 10 6 6 8 8 7 7 13 13 7 7 9 9 7 7 16 16 7 7 12 12 10 10 17 17 10 10 14 14 8 8 28 28 10 10 30 30 12 12 31 31 16 16 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 17 18 33 34 35 6 21 22 6 21 22 6 21 22 1 8 1 8 1 8 25 26 27 25 26 27 25 26 27 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 9 13 9 13 12 16 12 16 1 4 1 4 14 28 14 28 14 17 14 17 18 30 18 30 13 29 13 29 19 31 19 31 12 29 12 29 19 32 19 32 2 18 2 18 2 17 2 17 179.4792 -0.6528 -62.0351 -179.6874 62.6346 55.8157 -65.954 178.3739 176.6148 54.8451 -60.827 -62.5761 175.6542 59.9821 147.6301 -32.4962 25.9966 -154.1298 -92.6912 87.1824 -173.3976 -55.2068 66.1745 -52.605 65.5858 -173.033 65.3037 -176.5055 -55.1243 -52.5961 -176.3761 68.5955 68.6923 -55.0877 -170.1161 -175.0749 61.1451 -53.8833 24.3042 -156.8809 146.9418 -34.2433 -97.8806 80.9343 -0.5949 179.4598 -179.4057 0.649 -179.137 0.6544 -0.3174 179.4741 -174.8084 5.3226 5.1387 -174.7303 -0.5026 179.5642 179.5486 -0.3846 -0.1656 179.7864 -179.9658 -0.0137 -179.668 0.3998 0.1252 -179.807 0.3174 -179.8393 -179.6342 0.2091 -0.1442 -179.9843 179.8072 -0.0329 0.0104 -179.8289 179.9411 0.1018 -0.0751 179.8854 179.8567 -0.1828 -179.9282 0.1996 -0.0878 -179.96 -179.9486 -0.0907 0.0908 179.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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= 9929 LenP2D= 32533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00348 0.00596 0.01047 0.01179 0.01341 0.01639 0.01668 0.01717 0.01720 0.01914 0.01940 0.01999 0.02025 0.02052 0.02053 0.02064 0.02113 0.02195 0.02228 0.02747 0.03508 0.03779 0.04536 0.05004 0.05554 0.05707 0.05735 0.06093 0.06805 0.07818 0.08227 0.08576 0.09439 0.10002 0.10080 0.10626 0.11342 0.14584 0.15068 0.15964 0.15994 0.15999 0.16000 0.16000 0.16001 0.16023 0.16039 0.16229 0.16663 0.18985 0.20427 0.22078 0.22586 0.23242 0.23955 0.24513 0.24715 0.24913 0.25014 0.25635 0.26050 0.26962 0.28517 0.29215 0.31314 0.31982 0.32170 0.32495 0.32667 0.32774 0.33228 0.33455 0.33824 0.34070 0.34146 0.34182 0.34350 0.34411 0.34739 0.34969 0.35048 0.35612 0.35677 0.36743 0.38288 0.39144 0.39518 0.40476 0.40927 0.42032 0.42495 0.44802 0.47102 0.50067 0.50929 0.53942 0.84007 1.23750 RFO step: Lambda=-4.55718414D-07. 1 2 0.00118883 0.00000084 0.00000177 0.00000169 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 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 D89 D90 D91 D92 2.38717 2.64333 2.77273 2.25655 2.94475 2.96929 2.92897 2.80119 2.90953 2.09306 2.08864 2.87776 2.08887 2.09773 2.67261 2.72631 2.80916 2.72356 2.74662 2.70900 2.08042 2.08668 2.08535 2.72063 2.68834 2.61590 2.06806 2.07058 2.63890 2.06779 2.65049 2.06846 2.70742 2.06692 2.09157 2.07768 2.09171 2.06277 1.88187 1.94939 1.90858 1.92817 1.88342 1.91102 1.95882 1.87446 1.90861 1.92008 1.92212 1.87743 1.96953 1.89746 1.90892 1.92305 1.90561 1.85578 2.10239 2.10189 2.07891 2.13768 2.10327 2.04204 2.09363 2.13847 2.05106 2.09220 2.13819 2.05276 1.93099 1.91246 1.92602 1.88220 1.90890 1.90253 2.07830 2.09243 2.11246 2.11129 2.04894 2.12293 2.10191 2.07516 2.10606 2.12878 2.08906 2.06523 2.10782 2.10053 2.07483 2.08873 2.08728 2.10716 2.02377 2.16362 2.09580 1.94276 1.83087 1.94344 1.91364 1.91764 1.91361 3.14388 3.13125 3.12783 -0.01118 -1.06926 -3.13753 1.07706 1.02132 -1.09109 -3.12344 -3.14030 1.03048 -1.00188 -1.02223 -3.13464 1.11619 2.51196 -0.63808 0.37726 -2.77277 -1.71141 1.42174 -3.05486 -0.98179 1.11330 -0.96028 1.11279 -3.07531 1.11167 -3.09844 -1.00336 -0.88777 -3.02666 1.23704 1.19817 -0.94071 -2.96020 -3.01852 1.12577 -0.89372 0.32934 -2.81273 2.45384 -0.68823 -1.79734 1.34377 0.05583 -3.10773 -3.08529 0.03434 3.11285 -0.03816 -0.02921 3.10296 -3.03198 0.11828 0.13084 -3.00208 -0.01615 3.13355 3.10465 -0.02883 0.00605 -3.13959 -3.12657 0.01097 -3.13719 -0.01265 -0.00482 3.11972 0.01252 -3.14090 -3.12497 0.00480 -0.00805 3.13880 3.12940 -0.00693 -0.00778 -3.13733 3.12535 -0.00420 -0.00438 3.13292 -3.12914 0.00816 -3.14045 -0.00133 -0.00404 3.13508 -3.13668 0.00759 0.00925 -3.12966 -0.00016 -0.00004 -0.00003 0.00041 0.00001 0.00007 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00010 -0.00007 0.00003 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00001 -0.00010 0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 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-0.00010 -0.00011 -0.00019 -0.00020 0.00004 0.00029 0.00031 0.00057 0.00008 0.00029 0.00017 0.00038 0.00014 0.00005 0.00014 0.00005 -0.00013 -0.00003 -0.00034 -0.00024 2.38696 2.64322 2.77268 2.25689 2.94469 2.96977 2.92896 2.80129 2.90954 2.09301 2.08866 2.87772 2.08878 2.09772 2.67253 2.72632 2.80932 2.72337 2.74648 2.70909 2.08032 2.08664 2.08537 2.72054 2.68829 2.61590 2.06803 2.07054 2.63879 2.06766 2.65040 2.06846 2.70723 2.06699 2.09156 2.07771 2.09170 2.06257 1.88185 1.94967 1.90878 1.92791 1.88290 1.91131 1.95874 1.87447 1.90851 1.91984 1.92233 1.87764 1.96937 1.89744 1.90872 1.92345 1.90542 1.85597 2.10214 2.10229 2.07875 2.13793 2.10351 2.04156 2.09365 2.13849 2.05101 2.09219 2.13836 2.05261 1.93071 1.91216 1.92609 1.88260 1.90903 1.90252 2.07838 2.09247 2.11232 2.11115 2.04893 2.12308 2.10189 2.07505 2.10617 2.12882 2.08930 2.06494 2.10791 2.10037 2.07489 2.08882 2.08738 2.10698 2.02398 2.16354 2.09567 1.94262 1.83109 1.94330 1.91379 1.91745 1.91375 3.14267 3.13153 3.12794 -0.01098 -1.06878 -3.13729 1.07709 1.02126 -1.09080 -3.12336 -3.14052 1.03060 -1.00196 -1.02177 -3.13384 1.11679 2.51348 -0.63715 0.37861 -2.77202 -1.70995 1.42261 -3.05439 -0.98119 1.11374 -0.95983 1.11338 -3.07488 1.11151 -3.09847 -1.00354 -0.88915 -3.02843 1.23516 1.19659 -0.94269 -2.96228 -3.01987 1.12404 -0.89555 0.33122 -2.81138 2.45587 -0.68672 -1.79496 1.34563 0.05472 -3.10848 -3.08588 0.03410 3.11344 -0.03766 -0.02915 3.10294 -3.03298 0.11789 0.12949 -3.00281 -0.01596 3.13348 3.10518 -0.02856 0.00621 -3.13953 -3.12634 0.01111 -3.13724 -0.01280 -0.00495 3.11949 0.01232 -3.14135 -3.12508 0.00443 -0.00816 3.13869 3.12921 -0.00713 -0.00774 -3.13704 3.12566 -0.00363 -0.00430 3.13321 -3.12897 0.00853 -3.14031 -0.00129 -0.00390 3.13513 -3.13681 0.00756 0.00891 -3.12990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000041 0.005724 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.193436e-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 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 16 16 17 17 18 18 20 20 20 9 19 20 15 5 9 11 15 6 21 22 7 23 24 8 10 9 13 12 16 25 26 27 14 17 14 28 29 18 30 19 31 19 32 33 34 35 1.2632 1.3988 1.4673 1.1941 1.5583 1.5713 1.5499 1.4823 1.5397 1.1076 1.1053 1.5228 1.1054 1.1101 1.4143 1.4427 1.4865 1.4412 1.4534 1.4335 1.1009 1.1042 1.1035 1.4397 1.4226 1.3843 1.0944 1.0957 1.3964 1.0942 1.4026 1.0946 1.4327 1.0938 1.1068 1.0995 1.1069 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 19 5 5 5 9 9 11 4 4 4 6 6 21 5 5 5 7 7 23 6 6 8 7 7 9 1 1 4 7 7 12 4 4 4 25 25 26 10 10 14 8 8 14 12 12 13 10 10 18 12 12 19 16 16 19 2 2 17 2 2 2 33 33 34 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 11 15 11 15 15 6 21 22 21 22 22 7 23 24 23 24 24 8 10 10 9 13 13 4 8 8 12 16 16 25 26 27 26 27 27 14 17 17 14 28 28 13 29 29 18 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 118.188 107.8234 111.6917 109.3538 110.4758 107.9118 109.4934 112.2321 107.3985 109.3553 110.0127 110.1291 107.5687 112.8456 108.7166 109.3732 110.1826 109.1833 106.3283 120.458 120.4294 119.1126 122.4798 120.5086 117.0003 119.9561 122.5251 117.5169 119.8743 122.509 117.6145 110.6376 109.5761 110.3525 107.842 109.3719 109.0072 119.0776 119.8872 121.0348 120.9677 117.3957 121.6349 120.4304 118.8977 120.6684 121.9699 119.6942 118.329 120.769 120.3513 118.879 119.6755 119.5925 120.7315 115.9532 123.9664 120.0802 111.3117 104.901 111.351 109.6437 109.8729 109.6416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A65 3 15 4 2 -1 180.1312 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 20 20 19 19 19 9 9 9 11 11 11 15 15 15 5 5 11 11 15 15 5 5 5 9 9 9 15 15 15 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 6 6 10 10 6 6 8 8 7 7 13 13 7 7 9 9 7 7 16 16 7 7 12 12 10 10 17 17 10 10 14 14 8 8 28 28 10 10 30 30 12 12 31 31 16 16 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 17 18 33 34 35 6 21 22 6 21 22 6 21 22 1 8 1 8 1 8 25 26 27 25 26 27 25 26 27 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 9 13 9 13 12 16 12 16 1 4 1 4 14 28 14 28 14 17 14 17 18 30 18 30 13 29 13 29 19 31 19 31 12 29 12 29 19 32 19 32 2 18 2 18 2 17 2 179.2113 -0.6408 -61.264 -179.7675 61.7113 58.5175 -62.5147 -178.96 -179.9257 59.0421 -57.4032 -58.5693 -179.6015 63.9532 143.9245 -36.5591 21.6155 -158.8681 -98.0568 81.4596 -175.0307 -56.2523 63.7874 -55.0202 63.7582 -176.202 63.6938 -177.5278 -57.488 -50.8655 -173.4147 70.877 68.6502 -53.8989 -169.6072 -172.9487 64.5021 -51.2062 18.8698 -161.1577 140.5949 -39.4327 -102.9799 76.9926 3.1987 -178.0596 -176.7742 1.9675 178.3533 -2.1866 -1.6738 177.7863 -173.7199 6.777 7.4968 -172.0063 -0.9255 179.5394 177.8833 -1.6519 0.3469 -179.8854 -179.1393 0.6284 -179.7476 -0.7249 -0.2759 178.7467 0.7176 -179.9602 -179.0474 0.2749 -0.4614 179.8399 179.3016 -0.3971 -0.4457 -179.7559 179.0696 -0.2406 -0.251 179.503 -179.2865 0.4675 -179.9346 -0.0763 -0.2315 179.6267 -179.7186 0.435 0.5302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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3.153273 3.513415 2.985812 4.305012 4.322283 4.428913 4.888195 2.724664 3.168173 5.386881 4.502771 5.466940 7.349252 3.090925 2.459259 1.773156 0.000000 2.572372 10.649759 3.626621 2.194803 3.528479 4.757494 5.024189 4.241779 2.770859 6.441560 1.100912 7.091510 5.178159 6.518660 2.766888 7.466188 8.511895 8.804987 9.272811 11.599558 3.756056 3.820566 5.641269 5.035884 0.000000 2.939406 10.237297 4.538578 2.183695 2.781127 4.221252 4.641600 4.077341 2.827318 6.040886 1.104221 6.801442 5.135313 6.383499 3.430758 6.965902 8.193275 8.311401 8.859065 11.122333 2.523419 3.082199 4.843831 4.812099 1.782203 0.000000 3.884373 10.752371 3.548414 2.193129 2.853458 4.273869 5.069034 4.764653 3.527576 6.498597 1.103520 7.458586 6.005308 7.215004 2.714047 7.236289 8.835973 8.629819 9.353598 11.513774 3.184095 2.622679 4.960099 4.469964 1.798808 1.797436 0.000000 2.455302 7.030974 5.490717 4.201361 4.873050 4.723101 3.447749 2.174011 2.643545 3.941692 5.078096 3.456106 1.094369 2.168644 4.769857 5.374193 4.656038 6.197490 5.894434 8.337760 4.864396 5.945759 5.492990 5.265169 4.995694 5.128751 6.113895 0.000000 4.873691 4.958073 7.000362 6.038509 6.235080 5.489935 3.967447 3.457273 4.655623 3.482732 7.206906 2.190417 2.159652 1.095706 6.448335 4.657193 2.715083 4.918114 4.112967 6.382604 6.232286 7.303096 5.957633 5.965196 7.313227 7.243251 8.155411 2.517190 0.000000 6.427439 4.637628 5.662894 5.151426 4.103968 2.621691 2.763816 4.166136 5.219496 2.192365 6.566676 3.468236 4.943471 4.678742 5.276973 1.094229 3.921008 2.144200 3.430108 4.926503 4.476729 4.505543 2.119173 2.659055 7.343631 6.781525 6.858313 6.016089 5.625297 0.000000 6.937361 2.560934 8.152343 7.454878 7.212546 6.043027 4.692636 4.926887 6.375102 3.485752 8.821953 2.189885 4.111269 2.733286 7.732111 3.921479 1.094583 3.442522 2.155983 4.025270 7.266798 8.155776 6.158433 6.384325 9.140416 8.884542 9.623921 4.837042 2.497096 5.015247 0.000000 8.312381 2.781875 7.790499 7.439636 6.490492 4.999536 4.677669 5.906873 7.214640 3.458747 8.895864 3.942217 6.189394 5.381735 7.519715 2.157524 3.449631 1.093766 2.202394 2.580977 6.743027 6.953789 4.496626 5.013120 9.603045 9.061367 9.270203 7.270896 5.996231 2.455866 4.347036 0.000000 10.004187 2.135030 9.486372 9.432948 8.670382 7.150436 6.582913 7.616211 9.017027 5.218028 10.943148 5.142985 7.555006 6.466890 9.368204 4.218136 4.087823 2.884653 2.786238 1.106813 8.962448 9.193044 6.794509 7.057361 11.536695 11.162414 11.382252 8.554723 6.746774 4.720073 4.516990 2.382565 0.000000 10.801457 2.047279 10.857501 10.538583 9.799943 8.338349 7.579182 8.461179 9.927073 6.144426 12.013216 5.729908 8.156416 6.911136 10.632540 5.355097 4.421935 3.965147 3.328724 1.099460 9.938602 10.426712 7.963156 8.418674 12.577888 12.118161 12.555307 9.077341 6.952133 6.022572 4.484361 3.675107 1.803334 0.000000 10.021836 2.135573 10.030699 9.497825 8.568208 7.139831 6.587583 7.634855 9.048921 5.221943 10.923742 5.154097 7.577070 6.485015 9.705719 4.217027 4.098225 2.882920 2.789999 1.106887 8.643313 9.115417 6.595137 7.299194 11.601585 10.966244 11.393886 8.582785 6.768051 4.721147 4.531413 2.378500 1.811948 1.803372 0.000000 0.8708226 0.1740913 0.1571339 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= 220 220 221 222 222 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 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= 9896 LenP2D= 32370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.88D-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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.548781224311 -860.650774278425 -0.101993054114 -860.720239493518 -0.069465215093 -860.223184003475 0.497055490043 -860.814402794980 -0.591218791505 -860.854313364585 -0.039910569605 -860.855322307103 -0.001008942518 -860.855382918206 -0.000060611103 -860.855394525367 -0.000011607161 -860.855397092587 -0.000002567220 -860.855274836904 0.000122255683 -860.855274895190 -0.000000058286 -860.855275079984 -0.000000184795 -860.855275213940 -0.000000133956 -860.855275231413 -0.000000017473 -860.855275232078 -0.000000000664 -860.855275232212 -0.000000000134 -860.855275232271 -0.000000000059 -860.855275232266 0.000000000004 -860.855275232 19 8.575477130394e+02 -4.885404375919e+03 1.726513683185e+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. -2.12032585e+00 1.21163375e+00 -1.47920255e+00 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 8 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 0.039075811 -0.066503997 0.003352777 -0.009698006 -0.005545576 0.001603932 0.014565000 0.033609628 0.081893925 0.002970645 0.002872102 -0.005905349 -0.001334173 0.007603427 -0.004356103 -0.001654404 0.013620672 -0.000492297 -0.009446920 0.015014245 -0.002293849 0.004676147 -0.013946908 0.001319391 -0.034359520 0.058124219 -0.002822926 0.005524259 0.007175043 -0.001455694 0.013265848 -0.007198125 0.001075587 -0.007618414 -0.011457381 0.002441636 0.013868429 -0.007745322 0.000009776 -0.011930316 -0.001405819 0.001051811 -0.014712893 -0.030016433 -0.074868025 0.019012544 0.004410925 -0.002400870 0.014893950 -0.003831037 -0.000432665 -0.013542682 -0.002880231 0.001601466 -0.000841401 -0.001232249 0.000176858 -0.008311672 -0.011103983 0.002545075 0.000156484 -0.002695355 0.002152627 0.000243055 -0.001156385 0.001726552 0.003159961 -0.003009420 0.001378723 0.001516551 -0.000691897 -0.002594894 -0.000802852 0.000318935 0.000908499 -0.003860560 -0.000858343 -0.004686057 0.000904053 0.006064463 0.000543974 -0.000114925 0.000871351 -0.000020101 -0.001810690 -0.003913423 0.000983223 -0.001701408 0.001179960 0.000789705 -0.002993917 -0.002231586 0.000557831 -0.002519767 0.004960795 -0.000654980 -0.000748929 0.008044264 0.003879694 -0.004205023 0.007054016 -0.000846079 -0.001624266 0.006499424 -0.006163176 0.081893925 0.016513863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.868846361807 -860.868910769955 -0.000064408147 -860.868909034594 0.000001735361 -860.868911566969 -0.000002532376 -860.868841593392 0.000069973577 -860.868841443711 0.000000149681 -860.868841816317 -0.000000372606 -860.868841971596 -0.000000155279 -860.868842012661 -0.000000041065 -860.868842015318 -0.000000002658 -860.868842015371 -0.000000000053 -860.868842015416 -0.000000000045 -860.868842015416 0.000000000000 -860.868842015 13 8.565438461929e+02 -4.855764270476e+03 1.712315469493e+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 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 -18.809360 -18.763375 -14.014374 -9.998748 -9.983671 -9.965048 -9.964956 -9.947591 -9.942129 -9.934626 -9.930466 -9.928107 -9.927570 -9.926495 -9.926175 -9.922088 -9.915281 -9.914793 -9.914059 -9.900629 -0.985271 -0.959927 -0.838881 -0.815144 -0.783915 -0.758451 -0.729447 -0.700741 -0.695803 -0.667569 -0.649844 -0.618820 -0.589965 -0.581552 -0.571586 -0.535305 -0.526898 -0.494364 -0.473252 -0.471919 -0.444952 -0.433591 -0.429496 -0.427712 -0.418585 -0.401976 -0.398697 -0.394503 -0.383921 -0.376179 -0.372793 -0.362767 -0.359300 -0.356043 -0.349783 -0.343889 -0.337194 -0.326739 -0.317550 -0.313842 -0.305400 -0.299535 -0.293879 -0.290729 -0.284832 -0.280422 -0.257683 -0.224873 -0.212035 -0.199780 -0.107056 -0.077379 -0.032035 -0.022004 -0.013439 -0.000335 0.028693 0.049990 0.067480 0.073800 0.078071 0.092032 0.099064 0.106588 0.112935 0.121601 0.125274 0.131051 0.135311 0.139002 0.146339 0.154513 0.155698 0.156964 0.162352 0.170165 0.177409 0.180569 0.185111 0.190151 0.192647 0.212337 0.213753 0.217537 0.223514 0.230837 0.234855 0.246243 0.259140 0.261742 0.269202 0.269665 0.276884 0.285422 0.289512 0.300154 0.306541 0.308946 0.319923 0.323710 0.329871 0.336995 0.339261 0.342985 0.349382 0.351511 0.361859 0.365089 0.367362 0.376050 0.379729 0.381352 0.387614 0.402315 0.408598 0.413022 0.414826 0.417730 0.435554 0.439737 0.453317 0.459572 0.466285 0.480361 0.486507 0.492049 0.500372 0.509550 0.525514 0.528443 0.545729 0.564576 0.579966 0.582786 0.588959 0.596998 0.618652 0.624508 0.633893 0.667710 0.671418 0.677054 0.701015 0.714341 0.729586 0.756006 0.762693 0.774396 0.798680 0.807499 0.812538 0.826699 0.852563 0.869122 0.875986 0.887604 0.912693 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13254 0.85913 0.97742 0.86604 1.26611 1.13630 0.96169 0.37578 0.26924 0.35139 1.13233 0.85936 0.94594 0.90052 0.99196 1.13559 1.30146 0.19424 0.32263 0.47385 1.16044 0.82961 0.95387 0.74982 0.82274 0.85905 1.02593 0.22217 0.21626 0.16627 1.17434 0.81386 0.72705 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0.75605 0.06475 0.13969 0.24371 1.17429 0.81396 0.74396 0.59245 0.91577 0.92726 0.79875 0.13932 0.22619 0.24940 1.17432 0.81404 0.74567 0.55053 0.92805 0.91218 0.79521 0.07447 0.11872 0.27167 1.17448 0.81395 0.77639 0.33072 0.76554 0.96044 0.80036 -0.04085 -0.10168 0.19161 1.17435 0.81431 0.74880 0.68933 0.87084 0.79842 0.96589 0.17351 0.11447 0.18600 0.51090 0.26141 0.51236 0.25626 0.51296 0.25852 0.50695 0.23061 0.50622 0.23291 0.50877 0.26851 0.50953 0.26670 0.51020 0.20994 0.51508 0.23897 0.51804 0.24266 0.51073 0.22093 0.51525 0.23906 0.51162 0.26330 0.51239 0.23660 0.51176 0.26471 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 O 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 -0.195652 -0.257884 -0.006161 0.178401 -0.486539 -0.556213 0.249406 0.118676 0.021869 0.200603 -0.724884 0.462552 -0.401739 -0.474328 -0.210381 -0.380776 -0.581347 -0.384845 0.329030 -0.535926 0.227690 0.231375 0.228514 0.262442 0.260864 0.222723 0.223775 0.279858 0.245950 0.239301 0.268332 0.245687 0.225079 0.251017 0.223529 0.00000 -2.03789437e+00 1.30531596e+00 -1.47192970e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1798 3.3178 -3.7413 7.1997 -105.8176 -111.9588 -125.4929 -5.5496 -13.2722 -8.4164 8.6055 2.4643 -11.0698 -5.5496 -13.2722 -8.4164 -151.0874 -13.4852 -9.8671 -47.9218 74.1393 -40.6271 -14.1963 -14.9766 -0.5300 -21.6790 -6348.3646 -1256.3687 -534.9437 -293.4746 -99.3982 73.0252 -30.0895 -0.8145 -17.8831 -1430.5594 -1399.4344 -330.4970 -75.7274 -7.2304 -39.6957 0 -860.868842 5.271E-9 7.302E-5 6.3979811,1.8321286,-8.2301098,-4.1260018,-9.8675218,-6.2574029 C01 [X(C17H15N1O2)] -2.0378944 1.305316 -1.4719297 @ -0.000087789 0.000136439 0.000020723 0.000029891 0.000026671 -0.000004081 -0.000017103 0.000144795 0.000382753 0.000073994 0.000140563 -0.000023948 -0.000026586 0.000013060 -0.000041143 -0.000031859 -0.000001095 -0.000015211 -0.000001036 -0.000000725 -0.000017010 -0.000156409 0.000057862 0.000053219 0.000073261 -0.000267704 -0.000067742 0.000017992 -0.000107180 0.000003945 0.000083721 -0.000074241 -0.000006531 0.000026230 0.000015742 -0.000005952 0.000103247 0.000024189 0.000012784 -0.000028079 0.000023736 -0.000024922 0.000030789 -0.000158534 -0.000340695 -0.000031464 0.000015256 -0.000006549 0.000015388 0.000068037 -0.000017885 0.000057123 -0.000078488 0.000023123 -0.000011079 0.000028804 -0.000004947 -0.000021013 -0.000035584 0.000008488 -0.000029528 -0.000013460 0.000026378 0.000020334 -0.000002819 0.000012951 0.000027579 -0.000001881 0.000006056 0.000020741 -0.000033876 0.000011311 -0.000046934 0.000036357 0.000011610 -0.000041807 0.000033012 0.000017265 -0.000009152 0.000010459 -0.000003434 0.000006408 0.000011924 -0.000020503 0.000001588 0.000025702 0.000010135 -0.000062244 -0.000025593 0.000023440 0.000016374 -0.000006547 -0.000009270 -0.000029399 0.000003685 -0.000010105 0.000019632 -0.000006084 -0.000021325 -0.000014839 -0.000002736 0.000001725 0.000022027 0.000000253 0.000015344 250.18739999999985 AuxInfo=1/0/N:11,20,14,18,13,16,6,5,17,15,12,19,10,7,8,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1ON1CCCC3C3C3C3CC3C3C3C2C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s7;s4;s10;s8;s12s13;s3s4;s10;s12;s16;s2s17s18;s2;s5;s5;s6;s6;s11;s11;s11;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000287628 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,14,18,13,16,6,5,17,15,12,19,10,7,8,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1ON1CCCC3C3C3C3CC3C3C3C2C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s7;s4;s10;s8;s12s13;s3s4;s10;s12;s16;s2s17s18;s2;s5;s5;s6;s6;s11;s11;s11;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9970.inp" -scrdir="/scratch/" chk=000287628-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 000287628 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000373 0.000076 0.024422 0.007036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.0360939877 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 0 250.18739999999985 AuxInfo=1/0/N:11,20,14,18,13,16,6,5,17,15,12,19,10,7,8,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1ON1CCCC3C3C3C3CC3C3C3C2C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s7;s4;s10;s8;s12s13;s3s4;s10;s12;s16;s2s17s18;s2;s5;s5;s6;s6;s11;s11;s11;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.784380 0.000000 4.204012 9.135462 0.000000 2.459056 8.674828 2.676406 0.000000 3.633247 8.055129 3.511224 1.558294 0.000000 4.242888 6.640713 3.714918 2.571844 1.539660 0.000000 3.693370 5.703548 4.174560 2.982615 2.551515 1.522845 0.000000 2.413483 6.476689 4.093944 2.614772 2.877045 2.550048 1.414285 0.000000 1.263236 7.955197 3.500517 1.571282 2.529053 2.985938 2.543224 1.486541 0.000000 4.876281 4.261739 5.285330 4.420007 3.877059 2.574085 1.442702 2.463129 3.848590 0.000000 2.807536 10.137590 3.511106 1.549944 2.572165 3.946479 4.440604 3.906292 2.564199 5.882036 0.000000 5.091922 3.697596 6.161093 5.298992 5.032388 3.905447 2.506555 2.855091 4.338793 1.453447 6.696805 0.000000 2.832687 6.112273 5.174043 3.918393 4.300143 3.877788 2.479311 1.441245 2.496463 2.848258 5.049164 2.451072 0.000000 4.216765 4.865647 6.091181 5.067451 5.175072 4.394282 2.871757 2.458976 3.782230 2.493819 6.313494 1.439696 1.384276 0.000000 3.268760 8.831763 1.194115 1.482327 2.481246 2.972578 3.441374 3.246677 2.469595 4.733487 2.476485 5.634772 4.457186 5.494659 0.000000 6.180860 3.751719 5.925943 5.322936 4.473968 2.986622 2.521791 3.793489 5.062196 1.433540 6.787765 2.469637 4.280323 3.785729 5.506559 0.000000 6.485292 2.375092 7.380521 6.686551 6.313695 5.063288 3.804216 4.277607 5.760997 2.489369 8.102796 1.422608 3.752515 2.491665 6.950690 2.827074 0.000000 7.350856 2.499724 7.166488 6.686867 5.863743 4.382683 3.802425 4.937438 6.304764 2.474864 8.158274 2.848500 5.122737 4.288082 6.828008 1.396443 2.456468 0.000000 7.481676 1.398791 7.821758 7.280228 6.664945 5.259626 4.307447 5.132615 6.600718 2.864929 8.744458 2.456130 4.907044 3.775641 7.465944 2.446168 1.402581 1.432706 0.000000 9.920611 1.467266 9.862333 9.527703 8.748101 7.276501 6.585791 7.544969 8.991256 5.166983 11.003579 4.914303 7.364409 6.194671 9.622274 4.290018 3.720938 2.894278 2.459360 0.000000 3.670708 8.182073 4.529192 2.165001 1.107597 2.182782 2.879061 3.063586 2.741219 4.111592 2.772800 5.150647 4.350432 5.220291 3.420115 4.759484 6.415218 6.092205 6.816301 8.910478 0.000000 4.522937 8.787898 3.606162 2.188956 1.105263 2.182524 3.499080 3.949264 3.497279 4.727997 2.789419 5.987023 5.383508 6.231369 2.756616 5.087538 7.207656 6.466230 7.416450 9.349025 1.785333 0.000000 5.163231 6.407716 4.706388 3.513845 2.164409 1.105381 2.168516 3.374552 3.936895 2.751900 4.730428 4.157184 4.579101 4.884047 4.003530 2.717648 5.123211 4.038460 5.083806 6.883701 2.462438 2.532187 0.000000 4.758055 6.810533 3.128329 2.902595 2.176400 1.110072 2.159228 3.153272 3.513415 2.985812 4.305011 4.322284 4.428913 4.888195 2.724664 3.168173 5.386881 4.502771 5.466940 7.349252 3.090924 2.459258 1.773155 0.000000 2.572372 10.649759 3.626621 2.194803 3.528479 4.757494 5.024189 4.241779 2.770859 6.441560 1.100912 7.091510 5.178159 6.518660 2.766888 7.466188 8.511895 8.804987 9.272811 11.599558 3.756056 3.820566 5.641268 5.035884 0.000000 2.939406 10.237296 4.538578 2.183695 2.781126 4.221252 4.641600 4.077341 2.827318 6.040885 1.104221 6.801442 5.135312 6.383498 3.430758 6.965902 8.193275 8.311401 8.859064 11.122332 2.523419 3.082199 4.843830 4.812098 1.782203 0.000000 3.884373 10.752371 3.548414 2.193130 2.853458 4.273870 5.069034 4.764653 3.527576 6.498597 1.103520 7.458587 6.005308 7.215004 2.714048 7.236289 8.835973 8.629819 9.353598 11.513774 3.184095 2.622679 4.960099 4.469964 1.798808 1.797436 0.000000 2.455301 7.030974 5.490717 4.201361 4.873049 4.723101 3.447749 2.174011 2.643544 3.941691 5.078096 3.456106 1.094369 2.168645 4.769857 5.374193 4.656038 6.197490 5.894434 8.337760 4.864395 5.945759 5.492990 5.265169 4.995694 5.128750 6.113895 0.000000 4.873691 4.958073 7.000363 6.038510 6.235081 5.489935 3.967447 3.457274 4.655623 3.482732 7.206907 2.190417 2.159653 1.095707 6.448335 4.657194 2.715083 4.918114 4.112968 6.382604 6.232286 7.303096 5.957633 5.965196 7.313227 7.243251 8.155412 2.517190 0.000000 6.427439 4.637627 5.662895 5.151426 4.103969 2.621691 2.763817 4.166136 5.219496 2.192366 6.566677 3.468236 4.943472 4.678742 5.276973 1.094228 3.921008 2.144199 3.430108 4.926502 4.476729 4.505543 2.119174 2.659055 7.343631 6.781525 6.858314 6.016089 5.625297 0.000000 6.937361 2.560934 8.152344 7.454878 7.212546 6.043027 4.692636 4.926887 6.375102 3.485751 8.821953 2.189885 4.111269 2.733286 7.732111 3.921479 1.094583 3.442523 2.155984 4.025270 7.266798 8.155776 6.158433 6.384325 9.140416 8.884542 9.623921 4.837042 2.497095 5.015247 0.000000 8.312382 2.781876 7.790499 7.439636 6.490492 4.999536 4.677669 5.906873 7.214640 3.458747 8.895864 3.942218 6.189394 5.381735 7.519714 2.157523 3.449632 1.093766 2.202394 2.580978 6.743027 6.953789 4.496626 5.013120 9.603045 9.061367 9.270203 7.270896 5.996231 2.455866 4.347036 0.000000 10.004187 2.135030 9.486372 9.432947 8.670382 7.150436 6.582912 7.616210 9.017026 5.218028 10.943148 5.142985 7.555006 6.466890 9.368203 4.218135 4.087822 2.884653 2.786238 1.106812 8.962448 9.193043 6.794509 7.057361 11.536695 11.162413 11.382252 8.554722 6.746774 4.720073 4.516989 2.382565 0.000000 10.801457 2.047279 10.857502 10.538583 9.799944 8.338349 7.579182 8.461179 9.927073 6.144426 12.013216 5.729907 8.156417 6.911136 10.632540 5.355097 4.421935 3.965147 3.328724 1.099461 9.938602 10.426712 7.963157 8.418674 12.577888 12.118160 12.555307 9.077341 6.952133 6.022572 4.484361 3.675108 1.803334 0.000000 10.021837 2.135574 10.030700 9.497825 8.568209 7.139831 6.587583 7.634856 9.048922 5.221944 10.923743 5.154097 7.577071 6.485015 9.705719 4.217027 4.098225 2.882921 2.790000 1.106887 8.643313 9.115417 6.595137 7.299195 11.601586 10.966244 11.393886 8.582786 6.768051 4.721147 4.531413 2.378500 1.811947 1.803373 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:11,20,14,18,13,16,6,5,17,15,12,19,10,7,8,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1ON1CCCC3C3C3C3CC3C3C3C2C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s7;s4;s10;s8;s12s13;s3s4;s10;s12;s16;s2s17s18;s2;s5;s5;s6;s6;s11;s11;s11;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8708225 0.1740913 0.1571339 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= 9896 LenP2D= 32370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.88D-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= 220 220 220 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.572042819106 -860.663171293175 -0.091128474069 -860.700342888409 -0.037171595234 -860.316715082447 0.383627805962 -860.842457223393 -0.525742140945 -860.866227909643 -0.023770686250 -860.868669861752 -0.002441952109 -860.868836394215 -0.000166532463 -860.868858514980 -0.000022120765 -860.868864645605 -0.000006130625 -860.868866853332 -0.000002207727 -860.868866876802 -0.000000023470 -860.868867143724 -0.000000266922 -860.868867323757 -0.000000180033 -860.868867367612 -0.000000043855 -860.868867369759 -0.000000002147 -860.868867369891 -0.000000000132 -860.868867369989 -0.000000000098 -860.868867369959 0.000000000030 -860.868867370 19 8.565437338522e+02 -4.855764048777e+03 1.712315353567e+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=359036426. 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 2.15D+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= 3.46D+02 3.15D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.52D+00 1.15D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.15D-04 2.62D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.38D-07 3.03D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.49D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.83D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.221 -22.052 186.938 3.482 2.500 116.650 654.205 -100.081 422.015 12.232 2.575 213.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2774.500S 2018-04-15T07:09:42.000+02:00 -18.80936 -18.76338 -14.01437 -9.99875 -9.98368 -9.96505 -9.96496 -9.94758 -9.94213 -9.93463 -9.93047 -9.92811 -9.92757 -9.92650 -9.92617 -9.92209 -9.91529 -9.91480 -9.91406 -9.90062 -0.98527 -0.95993 -0.83888 -0.81515 -0.78392 -0.75845 -0.72945 -0.70074 -0.69580 -0.66757 -0.64985 -0.61882 -0.58996 -0.58155 -0.57159 -0.53531 -0.52690 -0.49437 -0.47326 -0.47192 -0.44495 -0.43359 -0.42950 -0.42771 -0.41859 -0.40198 -0.39870 -0.39450 -0.38392 -0.37618 -0.37280 -0.36276 -0.35930 -0.35604 -0.34978 -0.34389 -0.33719 -0.32674 -0.31755 -0.31384 -0.30540 -0.29953 -0.29388 -0.29073 -0.28483 -0.28042 -0.25768 -0.22487 -0.21204 -0.19978 -0.10706 -0.07738 -0.03204 -0.02200 -0.01343 -0.00033 0.02869 0.04999 0.06748 0.07380 0.07807 0.09203 0.09907 0.10658 0.11294 0.12160 0.12527 0.13105 0.13531 0.13900 0.14633 0.15451 0.15570 0.15696 0.16235 0.17017 0.17741 0.18057 0.18511 0.19015 0.19265 0.21234 0.21375 0.21754 0.22351 0.23084 0.23487 0.24624 0.25914 0.26174 0.26921 0.26966 0.27688 0.28543 0.28951 0.30015 0.30654 0.30896 0.31992 0.32371 0.32987 0.33699 0.33925 0.34299 0.34938 0.35151 0.36186 0.36508 0.36736 0.37605 0.37973 0.38135 0.38762 0.40232 0.40859 0.41302 0.41483 0.41773 0.43556 0.43974 0.45332 0.45957 0.46629 0.48037 0.48652 0.49205 0.50037 0.50956 0.52552 0.52844 0.54572 0.56457 0.57995 0.58278 0.58896 0.59701 0.61865 0.62451 0.63390 0.66771 0.67142 0.67705 0.70101 0.71435 0.72960 0.75601 0.76268 0.77439 0.79869 0.80750 0.81253 0.82670 0.85256 0.86911 0.87599 0.88760 0.91270 0.93243 0.94515 0.95766 0.97284 0.97856 0.99956 1.01158 1.02194 1.03302 1.05667 1.06827 1.07302 1.09249 1.10466 1.11189 1.14481 1.15573 1.16779 1.17531 1.17786 1.21558 1.23692 1.25412 1.25600 1.29764 1.30808 1.35905 1.37860 1.42710 1.44340 1.49109 1.70149 1.77345 22.26865 22.45446 22.49839 22.50636 22.54851 22.56769 22.58152 22.60535 22.60963 22.65329 22.66064 22.67452 22.69842 22.72003 22.76082 22.76915 22.80619 31.49222 41.54217 41.54734 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 O 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 -0.195627 -0.257895 -0.006195 0.178367 -0.486410 -0.556244 0.249376 0.118761 0.021737 0.200493 -0.724803 0.462573 -0.401702 -0.474349 -0.210308 -0.380775 -0.581380 -0.384859 0.329046 -0.535898 0.227671 0.231360 0.228529 0.262441 0.260850 0.222702 0.223767 0.279855 0.245953 0.239322 0.268347 0.245690 0.225074 0.251010 0.223523 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 O N C C C C C C C C C C C C C C C C C -0.195627 -0.257895 -0.006195 0.178367 -0.027379 -0.065274 0.249376 0.118761 0.021737 0.200493 -0.017484 0.462573 -0.121847 -0.228397 -0.210308 -0.141453 -0.313034 -0.139169 0.329046 0.163709 0.00000 2.02280620e+00 -1.31600003e+00 -1.48336201e+00 3.34221179e+02 -2.20524688e+01 1.86937643e+02 3.48235870e+00 2.49984486e+00 1.16649846e+02 -7.9855 0.0002 0.0006 0.0008 1.0963 6.7842 32.5502 51.4808 75.4230 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 32.5377 51.4796 75.4193 96.4601 119.2211 136.1800 149.0546 183.6325 193.3187 210.3818 231.3513 238.1304 256.0044 268.1429 295.3299 309.2472 342.3763 374.8684 393.5328 421.5833 437.0562 473.0345 503.6145 520.4758 523.7425 552.6049 563.3777 569.4817 591.5580 634.8014 652.9022 706.8649 732.2492 746.2629 786.3533 791.0093 818.1745 839.9490 863.8751 886.4730 901.7252 908.5007 917.5064 951.8409 958.2944 1000.3861 1001.8039 1006.3141 1044.4242 1078.0775 1110.3372 1122.1800 1126.3699 1144.1151 1163.2655 1168.8908 1181.1231 1203.0479 1221.2768 1232.8259 1257.5113 1270.8991 1281.4225 1318.1926 1344.1281 1370.9251 1388.1454 1391.6929 1423.7304 1435.3575 1437.2184 1453.2260 1460.4926 1466.7048 1469.2149 1469.4653 1473.7149 1474.4611 1511.5689 1563.2497 1585.1957 1608.7808 1634.8903 2174.1035 2965.5543 2966.6237 2994.4343 3001.1619 3034.2798 3056.9138 3060.0789 3098.6962 3121.8649 3130.3312 3135.4563 3147.0295 3156.5601 3164.6216 3170.6048 5.5177 5.5562 4.5941 4.5102 7.7991 3.9353 4.0817 2.4977 1.2980 1.8760 1.7135 2.6966 2.8131 5.6240 3.5401 3.1669 4.3126 5.6971 5.9534 3.0013 4.7063 5.9745 4.5491 4.1379 4.1403 4.7811 5.5470 4.4705 4.7618 4.4398 3.5068 6.2584 3.7988 3.1397 2.5833 2.8298 2.1888 1.5271 3.9222 2.3152 4.3036 1.7543 2.0029 1.4268 3.8302 2.3578 1.4064 2.2424 1.9351 2.7553 1.2565 1.7608 2.8232 1.4431 1.7264 2.1546 1.5108 1.7281 1.6773 1.6110 1.7940 2.7827 2.2368 1.5186 1.6073 2.1707 3.3386 1.1987 3.1445 4.0638 1.6444 1.2215 1.0685 1.4720 1.0694 1.0740 1.0570 1.3632 3.6301 8.1925 9.9189 6.6438 6.8193 12.6436 1.0328 1.0651 1.0611 1.0362 1.0933 1.1044 1.1031 1.1007 1.1001 1.0996 1.0886 1.0867 1.0921 1.0964 1.0958 0.0034 0.0087 0.0154 0.0247 0.0653 0.0430 0.0534 0.0496 0.0286 0.0489 0.0540 0.0901 0.1086 0.2382 0.1819 0.1784 0.2979 0.4717 0.5432 0.3143 0.5297 0.7877 0.6798 0.6604 0.6691 0.8602 1.0373 0.8542 0.9818 1.0541 0.8808 1.8424 1.2001 1.0302 0.9412 1.0432 0.8633 0.6348 1.7246 1.0719 2.0617 0.8531 0.9934 0.7616 2.0724 1.3902 0.8316 1.3379 1.2437 1.8868 0.9127 1.3065 2.1104 1.1130 1.3764 1.7344 1.2418 1.4736 1.4740 1.4426 1.6714 2.6481 2.1640 1.5547 1.7109 2.4037 3.7904 1.3679 3.7554 4.9329 2.0013 1.5199 1.3429 1.8658 1.3601 1.3664 1.3525 1.7462 4.8868 11.7958 14.6852 10.1312 10.7391 35.2113 5.3517 5.5231 5.6057 5.4987 5.9308 6.0805 6.0857 6.2272 6.3167 6.3485 6.3053 6.3408 6.4110 6.4695 6.4903 2.0401 0.5421 0.9827 9.7251 2.6071 0.1503 1.0985 0.3942 0.0125 1.7550 0.9984 4.5297 5.4823 3.5627 9.0259 3.1589 1.7359 3.8540 3.2611 5.0450 0.7069 1.0262 1.8383 4.7510 9.9497 5.6424 9.7812 12.6877 4.5800 3.6820 2.7028 1.2951 0.5248 11.8450 7.9951 14.3219 24.8918 9.4919 6.2866 10.9098 10.4955 59.7026 8.7461 3.5307 24.8297 45.0529 8.6057 39.9341 10.9615 3.4244 0.1604 3.5995 4.9941 6.4388 139.8653 32.1907 41.9690 46.8032 28.9175 160.4734 57.6441 78.4327 38.1318 15.9966 18.0816 20.7089 27.9739 28.6717 16.3662 59.7485 5.5877 53.6615 3.9737 152.7054 12.0376 20.8468 15.7472 1.0770 18.0622 121.7072 302.1995 2.5447 199.6133 16.4021 82.7474 9.8163 18.7516 29.0587 22.6141 43.8606 23.7548 23.6135 7.3187 24.8726 6.1215 4.9489 3.4765 10.9614 14.8936 8 8 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 -0.03 0.01 -0.08 -0.04 -0.04 0.14 0.35 -0.01 0.05 0.01 0.00 0.05 -0.06 0.04 -0.06 -0.02 0.03 -0.17 -0.02 0.03 -0.11 -0.02 0.02 -0.07 -0.02 0.01 -0.04 -0.02 0.02 -0.09 -0.06 -0.04 0.21 -0.02 0.00 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 0.19 0.00 0.05 -0.03 0.01 -0.11 -0.03 -0.01 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