Gaussian 09 GINC-KIMIK2079 CBGUSER 000264898 EM64L-G09RevD.01 5-Mar-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 304.2181999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,7,8,13,14,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s3;s4;s1s5;s2s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20714.inp" -scrdir="/scratch/" chk=000264898.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 000264898 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 9 6 7 10 8 11 8 12 25 26 27 28 29 30 31 32 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2131 1.2081 1.4242 1.4992 1.4998 1.4287 1.5179 1.4961 1.5029 1.4154 1.4863 1.437 1.1178 1.1163 1.1194 1.1163 1.1023 1.1073 1.0983 1.1062 1.0983 1.1021 1.5022 1.5028 1.4005 1.3998 1.4002 1.4 1.3977 1.0905 1.3981 1.0908 1.398 1.0909 1.398 1.0902 1.3992 1.0891 1.399 1.0898 1.3989 1.089 1.3991 1.0893 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 7 6 6 7 3 3 8 4 4 8 3 3 3 4 4 25 5 5 5 6 6 27 3 3 3 29 29 30 4 4 4 32 32 33 1 1 5 2 2 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 9 9 7 10 10 8 11 11 8 12 12 4 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 6 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 109.448 112.3369 111.5919 111.4406 109.7187 110.7662 117.8023 118.691 122.7965 116.0964 113.6605 121.7774 114.4027 108.2174 107.2749 105.5923 113.2611 107.8136 111.1011 108.1527 110.6577 108.1813 110.6609 107.966 107.7958 108.5816 115.5576 106.7955 108.1805 109.5733 108.4297 115.4637 108.0589 108.2594 106.965 109.3445 122.5804 123.57 113.8196 121.7459 122.9559 115.0456 119.6189 119.6683 120.6424 119.1845 120.0308 120.6817 119.5295 120.0791 120.3885 119.4913 120.3005 120.2056 119.5067 120.2076 120.2849 119.4944 120.1783 120.3247 120.0637 119.9004 120.035 120.0841 119.8347 120.0784 120.0959 119.8468 120.0562 120.0873 119.8705 120.0405 120.1592 119.9073 119.9329 120.1603 119.9209 119.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 3 3 3 11 11 11 3 3 8 8 4 4 4 12 12 12 4 4 8 8 1 1 5 5 2 2 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 8 11 8 11 4 25 26 4 25 26 29 30 31 29 30 31 8 12 8 12 3 25 26 3 25 26 32 33 34 32 33 34 6 27 28 6 27 28 1 13 1 13 5 27 28 5 27 28 2 14 2 14 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 -23.2479 166.1334 101.2935 -69.3252 58.6257 176.0158 -67.9039 -66.3487 51.0415 167.1218 172.6853 57.3397 -66.2015 -63.9656 -179.3111 57.1476 -20.4468 128.2941 102.6052 -108.6539 -35.9876 -154.8698 87.3767 -158.439 82.6787 -35.0748 58.8679 -62.765 174.472 -177.683 60.684 -62.079 -29.3756 89.2112 -152.7202 140.8305 -100.5827 17.4859 8.8248 -169.2493 -161.2985 20.6274 53.8662 -64.7034 177.2089 -92.1404 149.29 31.2023 23.0333 -162.5796 169.791 -15.8219 -103.2068 73.7631 74.8455 -108.1846 -86.893 89.4429 98.7958 -84.8683 177.3467 -2.0339 0.4069 -178.9737 -177.5579 2.1152 -0.6196 179.0535 176.3453 -3.0678 0.0339 -179.3792 -176.5737 2.8358 -0.2934 179.116 0.0225 -179.6395 179.4011 -0.2609 0.179 -179.2117 179.5927 0.202 0.4035 -179.9661 -179.2693 0.3611 0.3405 179.8557 -179.0681 0.4471 -0.2349 -179.929 179.4266 -0.2675 -0.1315 -179.7088 179.2577 -0.3197 0.0202 179.7143 -179.6094 0.0846 -0.1304 179.447 -179.6448 -0.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15343 LenP2D= 48839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00304 0.00362 0.00421 0.00497 0.00671 0.00961 0.01124 0.01340 0.01637 0.01691 0.01872 0.01966 0.02084 0.02098 0.02100 0.02101 0.02104 0.02105 0.02107 0.02107 0.02108 0.02109 0.02110 0.02113 0.02119 0.02158 0.02220 0.02307 0.02463 0.02906 0.04374 0.04719 0.04876 0.06458 0.06587 0.06798 0.06935 0.06958 0.07488 0.07748 0.09295 0.09583 0.09709 0.10408 0.14583 0.15481 0.15624 0.15913 0.15943 0.15977 0.15994 0.15999 0.15999 0.16000 0.16000 0.16005 0.16012 0.16029 0.16109 0.16182 0.16250 0.16327 0.18726 0.20770 0.21966 0.21993 0.22008 0.22035 0.22540 0.23084 0.23314 0.23490 0.23745 0.24621 0.24733 0.25116 0.25733 0.27350 0.29004 0.29201 0.30465 0.31409 0.31710 0.31855 0.31936 0.31991 0.32282 0.32523 0.32823 0.32948 0.33012 0.33473 0.33516 0.33751 0.33961 0.34663 0.34705 0.34721 0.34807 0.34834 0.34853 0.34861 0.34898 0.34910 0.34928 0.36477 0.37056 0.39858 0.40997 0.41699 0.41773 0.41825 0.42090 0.43538 0.45267 0.45668 0.45727 0.45878 0.45957 0.46141 0.46290 0.48726 0.50944 0.81357 0.98921 RFO step: Lambda=-2.43363387D-08. 1 2 0.00125956 0.00000048 0.00000027 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.40112 2.38788 2.74033 2.75380 2.82105 2.73484 2.84879 2.79269 2.84273 2.64296 2.77639 2.67833 2.08490 2.10666 2.09197 2.07379 2.08528 2.07900 2.09334 2.08186 2.10887 2.08718 2.85130 2.85036 2.68167 2.68143 2.68005 2.68342 2.66951 2.07160 2.66565 2.06911 2.66509 2.06893 2.66853 2.07248 2.67168 2.07040 2.67461 2.06996 2.67519 2.07013 2.67205 2.07014 2.07059 2.07039 1.90013 1.99105 2.01930 1.91987 1.96839 2.01275 2.01023 2.06310 2.19779 2.01413 2.03279 2.18202 1.94452 1.89988 1.89143 1.87520 1.95666 1.89491 1.90363 1.92046 1.90879 1.89849 1.93040 1.90210 1.87161 1.87911 1.98132 1.89433 1.89745 1.93727 1.90192 1.98760 1.88611 1.90654 1.88340 1.89556 2.12768 2.11212 2.04336 2.12970 2.11518 2.03617 2.14268 2.05501 2.08079 2.05784 2.13775 2.08306 2.10106 2.09534 2.08581 2.09932 2.07438 2.10938 2.10071 2.07066 2.11170 2.09895 2.09245 2.09106 2.09561 2.09145 2.09607 2.09728 2.09107 2.09480 2.09707 2.09161 2.09446 2.09632 2.09070 2.09615 2.09065 2.09620 2.09624 2.09094 2.09639 2.09579 -0.52416 2.77379 1.76035 -1.22489 1.16312 -3.05531 -0.99748 -1.10602 0.95874 3.01657 3.03770 1.00223 -1.14943 -1.02097 -3.05643 1.07509 -0.42411 2.38780 1.84972 -1.62156 -0.66884 -2.74835 1.45432 -2.91872 1.28495 -0.79557 1.02362 -1.10959 3.06590 -3.03382 1.11616 -0.99154 -0.50020 1.58101 -2.61337 2.47112 -1.73086 0.35795 0.11188 -3.03881 -2.85480 0.27769 1.02318 -1.07164 3.12311 -1.75670 2.43167 0.34323 -0.03512 3.03702 2.74130 -0.46974 -2.35720 0.67950 0.79342 -2.45307 -0.75967 2.27906 2.45076 -0.79370 3.05236 -0.04158 0.01715 -3.07679 -3.07303 0.05233 -0.03250 3.09287 3.07545 -0.05158 0.03340 -3.09363 -3.05644 0.04420 -0.01915 3.08150 0.00843 -3.12164 3.10262 -0.02745 -0.02158 3.12884 3.10516 -0.02761 0.02230 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-0.00001 0.00001 0.00000 -0.00069 -0.00039 -0.00044 -0.00014 0.00009 0.00013 0.00026 -0.00015 -0.00011 0.00003 -0.00035 -0.00024 -0.00028 -0.00012 -0.00002 -0.00005 -0.00079 -0.00034 -0.00141 -0.00096 0.00066 0.00058 0.00056 0.00122 0.00114 0.00112 0.00023 0.00022 0.00027 -0.00032 -0.00033 -0.00028 0.00058 0.00059 0.00053 0.00026 0.00027 0.00020 -0.00009 0.00016 0.00024 0.00050 0.00020 0.00025 0.00016 -0.00027 -0.00022 -0.00031 -0.00047 -0.00042 0.00001 0.00007 0.00007 -0.00005 -0.00018 -0.00030 0.00055 0.00045 0.00049 0.00039 -0.00008 -0.00007 0.00004 0.00005 0.00006 0.00008 -0.00006 -0.00004 -0.00008 -0.00006 0.00001 0.00003 0.00007 0.00001 -0.00003 -0.00008 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00007 0.00007 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 2.40112 2.38790 2.74017 2.75370 2.82104 2.73491 2.84902 2.79279 2.84291 2.64296 2.77629 2.67827 2.08490 2.10665 2.09198 2.07380 2.08529 2.07900 2.09332 2.08186 2.10888 2.08717 2.85127 2.85036 2.68167 2.68141 2.68006 2.68342 2.66953 2.07160 2.66564 2.06910 2.66507 2.06893 2.66853 2.07248 2.67166 2.07040 2.67461 2.06996 2.67521 2.07013 2.67204 2.07014 2.07059 2.07039 1.90016 1.99112 2.01941 1.91976 1.96825 2.01246 2.01022 2.06310 2.19775 2.01418 2.03278 2.18213 1.94454 1.89994 1.89142 1.87519 1.95651 1.89500 1.90354 1.92042 1.90875 1.89856 1.93051 1.90208 1.87160 1.87905 1.98133 1.89426 1.89751 1.93732 1.90195 1.98758 1.88609 1.90655 1.88343 1.89554 2.12768 2.11213 2.04334 2.12973 2.11510 2.03622 2.14255 2.05512 2.08081 2.05783 2.13778 2.08304 2.10107 2.09531 2.08583 2.09934 2.07435 2.10941 2.10069 2.07067 2.11171 2.09897 2.09246 2.09103 2.09558 2.09145 2.09610 2.09729 2.09107 2.09480 2.09708 2.09163 2.09443 2.09631 2.09070 2.09615 2.09066 2.09622 2.09621 2.09093 2.09639 2.09579 -0.52485 2.77340 1.75991 -1.22503 1.16320 -3.05519 -0.99722 -1.10617 0.95863 3.01660 3.03735 1.00199 -1.14971 -1.02109 -3.05645 1.07503 -0.42490 2.38746 1.84831 -1.62252 -0.66817 -2.74777 1.45488 -2.91750 1.28609 -0.79445 1.02386 -1.10936 3.06617 -3.03414 1.11583 -0.99182 -0.49962 1.58160 -2.61284 2.47137 -1.73059 0.35815 0.11179 -3.03865 -2.85456 0.27819 1.02337 -1.07139 3.12326 -1.75697 2.43145 0.34292 -0.03559 3.03660 2.74132 -0.46967 -2.35712 0.67945 0.79324 -2.45338 -0.75912 2.27951 2.45125 -0.79331 3.05228 -0.04165 0.01719 -3.07674 -3.07297 0.05242 -0.03256 3.09283 3.07537 -0.05164 0.03341 -3.09360 -3.05637 0.04422 -0.01917 3.08141 0.00843 -3.12162 3.10262 -0.02744 -0.02156 3.12886 3.10516 -0.02761 0.02234 -3.12926 -3.10266 0.02893 -0.00695 3.12840 -3.10756 0.02779 -0.01889 3.13740 3.11113 -0.01577 -0.00480 -3.13393 3.12795 -0.00118 0.00356 3.13046 -3.12801 -0.00112 0.01901 -3.13504 -3.11632 0.01281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.005308 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.702805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 9 6 7 10 8 11 8 12 25 26 27 28 29 30 31 32 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2706 1.2636 1.4501 1.4573 1.4928 1.4472 1.5075 1.4778 1.5043 1.3986 1.4692 1.4173 1.1033 1.1148 1.107 1.0974 1.1035 1.1002 1.1077 1.1017 1.116 1.1045 1.5088 1.5083 1.4191 1.419 1.4182 1.42 1.4126 1.0962 1.4106 1.0949 1.4103 1.0948 1.4121 1.0967 1.4138 1.0956 1.4153 1.0954 1.4156 1.0955 1.414 1.0955 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 7 6 6 7 3 3 8 4 4 8 3 3 3 4 4 25 5 5 5 6 6 27 3 3 3 29 29 30 4 4 4 32 32 33 1 1 5 2 2 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 9 9 7 10 10 8 11 11 8 12 12 4 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 6 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 108.8692 114.0786 115.6972 110.0007 112.7807 115.3222 115.1779 118.2068 125.924 115.4014 116.4706 125.0206 111.4125 108.855 108.3707 107.4408 112.1081 108.5705 109.0699 110.0343 109.3656 108.7752 110.6037 108.9822 107.2352 107.6649 113.5213 108.5368 108.7161 110.9974 108.9722 113.8812 108.0662 109.2368 107.9107 108.6076 121.9069 121.0153 117.0757 122.0228 121.1908 116.664 122.7667 117.7436 119.2207 117.9056 122.4842 119.3508 120.3819 120.054 119.5082 120.2824 118.8535 120.8587 120.362 118.64 120.9914 120.2612 119.8885 119.8088 120.0695 119.8311 120.0961 120.1654 119.8095 120.0232 120.1532 119.8405 120.0038 120.1101 119.7883 120.1006 119.7853 120.1034 120.106 119.8018 120.1142 120.0801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 3 3 3 11 11 11 3 3 8 8 4 4 4 12 12 12 4 4 8 8 1 1 5 5 2 2 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 8 11 8 11 4 25 26 4 25 26 29 30 31 29 30 31 8 12 8 12 3 25 26 3 25 26 32 33 34 32 33 34 6 27 28 6 27 28 1 13 1 13 5 27 28 5 27 28 2 14 2 14 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -30.032 158.9263 100.8607 -70.1811 66.6417 -175.0566 -57.1514 -63.3702 54.9315 172.8367 174.0472 57.4235 -65.8578 -58.4971 -175.1208 61.598 -24.2994 136.8107 105.981 -92.9088 -38.3215 -157.469 83.3264 -167.2303 73.6221 -45.5825 58.6493 -63.5745 175.6631 -173.8249 63.9512 -56.8111 -28.6592 90.5851 -149.7349 141.5847 -99.1709 20.509 6.4105 -174.1112 -163.5679 15.9104 58.6237 -61.4003 178.9409 -100.6514 139.3245 19.6658 -2.0121 174.0086 157.0652 -26.9141 -135.0573 38.9324 45.4594 -140.5508 -43.5257 130.5803 140.4182 -45.4759 174.8872 -2.3822 0.9824 -176.287 -176.0719 2.9983 -1.862 177.2083 176.21 -2.9555 1.9135 -177.2521 -175.1209 2.5327 -1.0969 176.5567 0.4829 -178.8569 177.7672 -1.5726 -1.2362 179.2692 177.9124 -1.5821 1.2777 -179.2943 -177.7704 1.6575 -0.3989 179.2436 -178.0544 1.5881 -1.0809 179.7585 178.2571 -0.9034 -0.2732 -179.5606 179.2202 -0.0671 0.2039 179.3644 -179.2231 -0.0626 1.0886 -179.6238 -178.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 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6.013518 5.017359 8.142133 0.000000 4.986728 8.492950 7.060570 8.389359 5.794290 7.238870 8.156711 6.077203 7.366806 9.484033 4.679695 7.426294 3.445494 6.627950 3.920387 6.570605 2.174048 6.462721 3.440874 6.312158 1.095464 6.216948 2.180614 6.127420 9.095619 8.158457 6.532704 5.283608 8.384118 6.732833 7.506322 9.831399 9.348572 10.358434 5.015813 7.049227 2.519306 6.878464 4.348004 6.591260 0.000000 7.631269 5.687530 7.292430 6.494227 6.161332 5.137931 7.396344 4.930861 7.710410 6.778290 6.500449 4.738128 5.776779 3.446662 5.460735 3.922246 6.015050 2.175128 5.378357 3.441759 5.923170 1.095471 5.606963 2.180162 8.409862 7.467841 5.158520 4.033503 8.709316 7.934174 7.128993 6.435495 6.580954 7.879158 5.705762 5.016417 6.608933 2.501670 5.540884 4.348038 6.439362 0.000000 6.134081 9.102372 7.677136 8.620155 6.264438 7.467689 8.445665 6.156511 8.392874 9.406959 5.439512 7.884373 3.934470 7.059023 3.441797 7.397773 3.441782 6.415687 2.180215 7.112326 2.181913 6.101859 1.095709 6.465402 9.482985 8.152212 6.207157 5.357412 9.416599 8.014458 8.540879 9.766631 8.988467 10.337424 4.342331 8.137281 4.354910 6.502118 2.512798 7.654264 2.513053 5.916497 0.000000 8.038729 6.133492 8.139857 7.666379 7.085552 6.263475 8.554860 6.189168 8.132036 8.255178 7.163386 5.437663 6.499024 3.932687 6.662101 3.441896 6.250252 3.441554 6.571001 2.181637 6.134302 2.180052 6.297912 1.095603 9.494290 8.881826 6.779699 5.210760 9.150396 8.136524 7.425456 7.847829 8.334397 9.307373 7.201877 4.353829 6.501666 4.345201 7.029011 2.513106 6.273189 2.512545 6.555843 0.000000 0.2713409 0.2240782 0.1529214 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= 275 275 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15169 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 277 278 278 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.43170523274 -1065.13874376145 0.292961471292 -1065.73299529818 -0.594251536726 -1065.83868533875 -0.105690040575 -1065.86919940036 -0.030514061611 -1065.87297544701 -0.003776046643 -1065.87350795105 -0.000532504043 -1065.87357562555 -0.000067674499 -1065.87358830488 -0.000012679328 -1065.87377067124 -0.000182366364 -1065.87377353711 -0.000002865870 -1065.87377148228 0.000002054835 -1065.87377600998 -0.000004527700 -1065.87377632239 -0.000000312413 -1065.87377632774 -0.000000005354 -1065.87377632786 -0.000000000115 -1065.87377632793 -0.000000000071 -1065.87377632797 -0.000000000041 -1065.87377633 18 1.061539675743e+03 -6.749784735381e+03 2.489048690652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18052078e-01 -6.28669278e-01 1.63667031e+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 36 37 38 39 40 41 42 43 44 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022101787 0.026602100 -0.068559453 0.070215069 0.013241613 -0.015288277 0.032336363 0.011112611 0.000090906 -0.001774941 0.016805516 0.019716238 -0.012536133 -0.020476516 0.005378520 -0.016488100 -0.015684460 -0.021769636 -0.007670471 0.007601772 -0.011110827 -0.002254772 0.001361824 0.013525835 -0.007120632 0.004966322 -0.012121181 0.016861874 -0.001234546 -0.009069786 0.026687656 -0.014968238 0.066178452 -0.065062307 -0.008710257 0.022118359 0.008650139 0.005755799 -0.006067675 0.003304280 0.010555427 0.002680258 0.000275516 0.006870959 0.004591534 0.000206982 0.003940885 -0.007191317 0.001356613 -0.004597260 -0.007444104 0.002194035 -0.001159547 0.007621987 -0.006859593 0.003253845 0.007664428 -0.002208574 -0.001824012 -0.010073483 0.000687544 -0.009460421 -0.003718546 -0.000067931 -0.007792635 0.007194502 -0.006183332 -0.008060456 0.005592104 -0.004609089 -0.010280986 -0.003029429 -0.007104648 -0.006360596 0.001534653 0.001735416 -0.004294699 0.001244504 0.004168309 -0.003954344 -0.004628460 0.004023502 0.011566503 -0.000919989 0.000630499 0.001415786 0.001223599 0.001044807 0.001274654 0.004582120 0.004812311 -0.004240662 0.004503264 -0.002207282 0.001059657 -0.002154937 -0.009460793 0.000417830 0.003925048 -0.000449679 0.002403265 0.000465089 0.000274634 0.003519879 0.000931316 0.000399262 0.002262831 -0.001959656 0.000812888 0.000117669 -0.001241175 0.001448327 0.000787561 0.003300141 -0.002811895 0.001101165 0.003288930 -0.001362012 -0.000622662 -0.003824380 0.000409594 -0.004370344 -0.001110562 -0.000220543 -0.003205545 0.002807201 -0.002294223 -0.002940461 0.002106865 -0.001686883 -0.003756822 -0.000982982 0.070215069 0.014501541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.89838844914 -1065.89839710261 -0.000008653471 -1065.89839688109 0.000000221525 -1065.89839715614 -0.000000275053 -1065.89839720893 -0.000000052794 -1065.89839721052 -0.000000001587 -1065.89839721124 -0.000000000716 -1065.89839721130 -0.000000000065 -1065.89839721127 0.000000000030 -1065.89839721 9 1.060689807564e+03 -6.635546921162e+03 2.432542795906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740615 -18.730696 -14.068046 -14.062128 -14.042501 -14.038495 -10.007749 -10.000327 -9.991645 -9.970221 -9.930962 -9.928486 -9.928066 -9.923782 -9.922146 -9.920886 -9.920561 -9.919844 -9.919539 -9.918684 -9.918291 -9.917033 -9.915846 -9.906480 -0.976798 -0.953195 -0.926277 -0.886911 -0.819061 -0.791359 -0.787781 -0.757242 -0.700843 -0.694571 -0.688610 -0.686831 -0.678485 -0.646572 -0.618974 -0.610357 -0.571284 -0.562380 -0.557208 -0.551428 -0.517611 -0.505489 -0.497328 -0.485094 -0.479198 -0.470840 -0.444967 -0.435585 -0.424310 -0.417711 -0.415620 -0.411253 -0.404825 -0.402066 -0.397318 -0.387090 -0.385913 -0.384674 -0.371622 -0.366079 -0.361448 -0.358135 -0.353440 -0.350866 -0.344403 -0.334446 -0.330100 -0.325829 -0.322799 -0.317144 -0.312801 -0.309718 -0.252808 -0.244094 -0.242048 -0.239994 -0.238587 -0.235881 -0.205263 -0.198801 -0.181300 -0.177974 -0.074999 -0.069664 -0.051297 -0.049372 -0.015351 -0.002130 0.039280 0.057563 0.061963 0.067834 0.078755 0.085990 0.089204 0.090177 0.093725 0.102085 0.106785 0.112143 0.119055 0.121114 0.123425 0.130980 0.132124 0.133635 0.142949 0.145116 0.152738 0.156736 0.158587 0.162070 0.166122 0.179605 0.183364 0.186695 0.190673 0.196873 0.201085 0.206441 0.210363 0.211613 0.216669 0.224142 0.232937 0.246886 0.251171 0.256563 0.264147 0.265699 0.270320 0.274392 0.277302 0.279969 0.284829 0.293454 0.294832 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13253 0.85917 0.97323 0.86804 1.22080 1.13123 1.02024 0.40911 0.36499 0.27930 1.13254 0.85913 0.97568 0.86630 1.04114 1.29626 1.03199 0.26201 0.41187 0.34482 1.15947 0.83076 0.84638 0.73268 1.06820 0.98581 0.92046 0.22093 0.23333 0.01398 1.15951 0.83068 0.84596 0.75737 1.04307 0.79620 1.12240 0.16138 0.04812 0.26417 1.15930 0.83095 0.82693 0.70860 0.99191 0.95056 1.09039 0.17710 0.14908 0.26852 1.15928 0.83095 0.82260 0.73318 0.95902 0.91048 1.16736 0.10150 0.12877 0.35758 1.17437 0.81412 0.74153 0.63727 0.83150 0.88802 0.88970 0.14742 0.13668 0.15309 1.17433 0.81416 0.73653 0.69759 0.76697 0.94752 0.89859 0.05358 0.15972 0.13697 1.17426 0.81428 0.73399 0.71568 0.94484 0.95428 0.78618 0.18650 0.21755 0.09727 1.17429 0.81434 0.73655 0.68731 0.89828 0.95682 0.82500 0.17186 0.21955 0.12215 1.17449 0.81402 0.78638 0.25158 0.81868 0.85699 0.82651 0.08250 0.13014 0.11004 1.17453 0.81395 0.78790 0.27936 0.83692 0.89549 0.75542 0.07934 0.09889 0.15636 1.17436 0.81392 0.75389 0.45187 0.83078 0.85451 0.91856 0.14692 0.01781 -0.20741 1.17435 0.81391 0.75349 0.44402 0.79947 0.88744 0.91914 0.20001 -0.06542 -0.20978 1.17438 0.81402 0.75256 0.54287 0.82407 0.87130 0.91753 0.15551 0.17601 0.07980 1.17440 0.81400 0.75494 0.56642 0.76443 0.91328 0.92710 0.20680 0.07528 0.18146 1.17441 0.81400 0.75560 0.56562 0.79666 0.85403 0.95219 0.16204 0.09314 0.20259 1.17438 0.81402 0.75171 0.55174 0.77289 0.91780 0.92174 0.23370 0.05879 0.16424 1.17441 0.81415 0.75468 0.52564 0.81221 0.85521 0.93854 0.14461 0.07648 0.15403 1.17442 0.81414 0.75621 0.52640 0.76712 0.91042 0.92687 0.21686 0.03245 0.09532 1.17442 0.81415 0.75628 0.52536 0.81298 0.86882 0.92272 0.18182 0.14612 0.01619 1.17441 0.81414 0.75570 0.52049 0.76952 0.90908 0.92659 0.23513 0.02633 0.09490 1.17443 0.81416 0.75773 0.53027 0.81415 0.86849 0.91485 0.20576 0.16053 -0.01420 1.17443 0.81416 0.75756 0.53369 0.76320 0.93105 0.90342 0.22305 0.15097 -0.02344 0.51362 0.22628 0.51380 0.26432 0.51562 0.25163 0.50868 0.18486 0.51169 0.26659 0.50673 0.21600 0.51079 0.23575 0.50989 0.22744 0.50963 0.29660 0.51041 0.25599 0.51718 0.24868 0.51238 0.22314 0.51189 0.22310 0.51590 0.23719 0.51587 0.25407 0.51527 0.25197 0.51537 0.25288 0.51560 0.25377 0.51551 0.25250 0.51537 0.25173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258631 -0.221762 -0.012018 -0.028876 -0.153343 -0.170717 -0.413701 -0.385969 -0.624841 -0.606139 0.148684 0.121843 0.244800 0.283362 -0.308059 -0.378107 -0.370295 -0.361000 -0.249950 -0.220218 -0.218849 -0.226290 -0.226173 -0.228096 0.260095 0.221887 0.232753 0.306466 0.221723 0.277270 0.253464 0.262673 0.193765 0.233596 0.234140 0.264487 0.265019 0.246915 0.230062 0.232763 0.231752 0.230630 0.231992 0.232893 0.00000 -2.72913282e-01 -1.12531962e+00 1.83802540e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6937 -2.8603 4.6718 5.5216 -159.7134 -127.5430 -129.7670 16.2666 -1.7052 11.1909 -20.7056 11.4648 9.2408 16.2666 -1.7052 11.1909 -73.7967 -41.8287 20.2358 32.0413 -45.5552 44.9116 7.9321 -19.4905 19.2442 0.6418 -5121.5427 -3775.1078 -1193.6030 33.2154 60.0390 -29.7914 67.5356 -55.3614 18.0091 -1458.5162 -956.9658 -833.5395 82.2609 -43.6656 -22.0973 0 -1065.8983972 4.943E-9 1.385E-5 -15.3940782,8.523784,6.8702942,12.0938389,-1.2677856,8.320141 C01 [X(C18H20N4O2)] -0.2729133 -1.1253196 1.8380254 @ -0.000005047 -0.000000237 0.000020064 0.000023938 0.000000744 -0.000011405 0.000009202 -0.000019564 0.000024062 0.000025972 -0.000005869 -0.000012150 -0.000012931 0.000044506 -0.000027114 -0.000014744 -0.000030047 -0.000026812 -0.000032484 0.000011687 -0.000012524 0.000043201 -0.000021926 0.000030602 0.000007340 -0.000012775 0.000010902 -0.000001123 -0.000000461 0.000014384 0.000021480 0.000005660 0.000007828 -0.000050815 0.000030605 0.000027237 -0.000017770 -0.000029161 -0.000054415 0.000004487 0.000001580 -0.000001502 0.000002171 0.000007725 0.000022942 0.000001408 -0.000011157 -0.000008560 0.000014353 0.000026074 0.000014866 -0.000000657 0.000003029 -0.000011657 -0.000000191 -0.000002811 0.000008528 0.000002074 0.000009935 -0.000007086 -0.000003537 -0.000001936 0.000001409 0.000000975 -0.000008531 -0.000005651 0.000004644 0.000001342 -0.000001508 -0.000001907 -0.000001301 -0.000000585 0.000002394 0.000001355 0.000005911 0.000002206 -0.000005318 0.000007069 -0.000005212 -0.000004000 0.000002132 -0.000006352 0.000000869 -0.000002749 -0.000005905 0.000007864 -0.000001111 -0.000006136 0.000010700 0.000003183 -0.000004683 0.000005776 0.000005332 0.000002374 -0.000002267 0.000000859 0.000001429 -0.000003224 0.000001306 0.000000470 -0.000002950 0.000004237 0.000006274 -0.000000768 -0.000002949 -0.000000421 0.000006491 -0.000001788 -0.000004839 -0.000002612 0.000001201 0.000001117 -0.000004545 0.000000074 0.000000650 -0.000003912 -0.000000385 -0.000000504 0.000003384 -0.000006768 -0.000001275 -0.000000357 0.000001160 0.000000583 -0.000001993 -0.000005733 -0.000001824 -0.000002539 -0.000004700 -0.000000387 0.000000938 -0.000008138 304.2181999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,7,8,13,14,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s3;s4;s1s5;s2s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264898 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,7,8,13,14,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s3;s4;s1s5;s2s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15694.inp" -scrdir="/scratch/" chk=000264898-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264898 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000053 0.073610 0.026087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.4159344828 280 656 280 86 86 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,7,8,13,14,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s3;s4;s1s5;s2s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029605 0.000000 2.765889 4.194712 0.000000 5.011177 2.741916 2.449535 0.000000 2.334323 4.320935 1.450119 2.908442 0.000000 4.610911 2.346226 2.686789 1.447213 2.421920 0.000000 4.158182 4.003356 1.457250 1.507517 2.365008 2.420631 0.000000 3.726511 3.682038 2.494370 2.465180 1.504309 1.469201 2.658017 0.000000 3.036981 3.845912 1.492838 3.022496 2.469378 3.210096 2.497748 3.419892 0.000000 6.356275 3.428271 3.781191 1.477829 4.152544 2.436116 2.522366 3.410915 4.458216 0.000000 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2.718016 2.697970 2.626783 2.536345 2.718629 3.566886 3.586194 2.489999 3.702328 4.308457 4.367747 3.482383 4.417969 4.275404 4.804352 3.823469 1.794465 0.000000 3.796900 4.367785 2.102954 3.389635 3.384403 3.959533 2.720194 4.321312 1.103481 4.674728 4.036057 4.414788 5.503459 5.578839 6.381157 5.984097 6.290867 6.643994 7.755909 7.285700 7.677638 7.843117 8.324830 8.122677 2.464753 3.684961 4.982441 5.076210 0.000000 2.352886 4.589490 2.106099 4.014715 2.684292 3.951199 3.407464 3.867122 1.100157 5.474507 2.783509 4.296642 4.181050 5.040356 5.308286 5.247828 4.716518 6.060529 6.590385 6.368159 6.119961 7.061965 6.935645 7.193406 3.676869 4.192477 4.717667 4.312344 1.788829 0.000000 3.759460 2.846140 2.185316 2.774464 2.840419 2.771683 2.841773 3.350641 1.107747 4.192502 3.607610 2.823060 4.835208 3.872734 5.729462 4.193963 5.523253 5.051823 7.007870 5.514528 6.832264 6.197385 7.485509 6.391795 3.131089 3.868095 4.263554 3.873232 1.797010 1.819568 0.000000 7.039655 3.000715 4.556891 2.110990 4.817303 2.676166 3.452443 3.882200 5.015824 1.101675 6.190421 3.042410 6.869324 4.227325 6.827839 5.400055 7.996253 4.561996 7.901503 6.582829 8.919869 5.912811 8.879705 6.803898 3.784661 3.778652 3.861800 4.565546 5.278053 6.022263 4.519340 0.000000 6.514918 4.255060 4.129424 2.182820 4.247308 2.794607 2.881740 3.362046 5.085950 1.115968 5.591863 3.824870 6.180331 4.861816 5.880314 6.196692 7.475150 4.893426 6.954554 7.300344 8.338591 6.234487 8.112582 7.320116 3.391033 2.648297 2.867335 4.203422 5.391913 6.022481 4.944442 1.808093 0.000000 6.841362 4.086806 4.123685 2.101485 4.794373 3.368225 2.733092 4.308793 4.719187 1.104488 6.179521 4.153943 7.101955 5.518430 7.093740 6.655242 8.346621 5.952359 8.311106 7.931779 9.395502 7.352659 9.382602 8.238026 2.637781 2.959247 4.148709 5.262057 4.676771 5.789325 4.562276 1.783812 1.803294 0.000000 3.899095 6.422798 4.107878 4.905536 2.867028 4.197540 4.479445 2.756779 5.324066 5.566030 2.803397 5.245616 2.184885 5.239827 1.096242 6.217635 3.443674 4.875343 2.173210 6.765452 3.920449 5.572112 3.438145 6.478624 5.495654 3.938850 2.350390 2.717542 6.173147 5.385342 5.659146 6.211079 5.060413 6.341910 0.000000 5.904322 2.740289 5.315152 4.917033 4.952775 3.916982 5.798875 4.535271 4.685705 5.893151 5.380918 2.679398 5.719738 2.170008 6.493015 1.094923 5.842687 3.436036 7.259706 2.184738 6.668893 3.921329 7.333336 3.446789 6.417278 6.586674 5.541125 4.161426 5.494336 4.830999 3.720250 5.562049 6.504220 6.674264 6.788205 0.000000 2.684428 6.786293 4.918775 6.577245 3.896345 5.626763 6.197104 4.614233 5.008496 7.866028 2.673126 5.864853 2.168244 5.470420 3.432981 5.435189 1.094831 5.789371 3.920610 5.683343 2.185795 6.038729 3.447494 5.978921 7.010076 6.404263 5.311764 4.111341 5.977902 4.268324 5.251542 8.299778 7.940115 8.608710 4.338935 5.615526 0.000000 6.324576 3.852141 5.259090 4.091137 4.355061 2.852759 5.078564 2.908927 5.835504 4.286102 5.139787 2.795569 4.897865 2.184322 4.609494 3.444303 5.657984 1.096706 5.130719 3.922068 6.075483 2.176369 5.837059 3.440840 6.056715 5.152411 3.054337 2.425422 6.723865 6.313019 5.299237 4.034672 4.107213 5.389617 4.458940 4.340616 6.224321 0.000000 5.716259 8.210856 6.506780 7.147727 5.147038 6.193171 6.927515 4.817632 7.573752 7.678814 4.741913 6.953936 3.447629 6.453418 2.176170 7.248166 3.921745 5.678657 1.095608 7.325075 3.441801 5.792997 2.180053 6.644799 7.970382 6.389709 4.463759 4.294147 8.510639 7.479490 7.791224 8.144711 7.061411 8.558614 2.497741 8.028189 5.015681 5.351555 0.000000 7.272558 5.016799 7.331829 7.053353 6.592491 5.803690 7.913066 6.034654 6.879867 7.907313 6.680679 4.680611 6.472084 3.444056 7.109557 2.173909 6.165816 3.921297 7.420764 1.095376 6.504406 3.441009 7.129523 2.180473 8.679464 8.524887 6.928470 5.259524 7.800056 6.807459 6.049601 7.505756 8.303950 8.822747 7.656713 2.516902 6.013518 5.017359 8.142133 0.000000 4.986728 8.492950 7.060570 8.389359 5.794290 7.238870 8.156711 6.077204 7.366806 9.484033 4.679695 7.426294 3.445494 6.627951 3.920388 6.570605 2.174048 6.462722 3.440873 6.312159 1.095465 6.216948 2.180614 6.127420 9.095619 8.158456 6.532704 5.283608 8.384118 6.732834 7.506322 9.831399 9.348572 10.358434 5.015813 7.049227 2.519307 6.878465 4.348005 6.591260 0.000000 7.631269 5.687529 7.292430 6.494226 6.161331 5.137931 7.396344 4.930860 7.710409 6.778290 6.500448 4.738128 5.776779 3.446662 5.460735 3.922246 6.015049 2.175127 5.378357 3.441759 5.923170 1.095470 5.606963 2.180161 8.409862 7.467841 5.158519 4.033504 8.709316 7.934174 7.128992 6.435495 6.580953 7.879158 5.705762 5.016417 6.608933 2.501669 5.540884 4.348037 6.439362 0.000000 6.134081 9.102371 7.677136 8.620155 6.264437 7.467688 8.445665 6.156510 8.392874 9.406958 5.439511 7.884373 3.934469 7.059022 3.441797 7.397773 3.441782 6.415687 2.180214 7.112326 2.181913 6.101858 1.095709 6.465402 9.482985 8.152211 6.207156 5.357411 9.416599 8.014458 8.540878 9.766631 8.988466 10.337424 4.342330 8.137281 4.354910 6.502117 2.512798 7.654264 2.513053 5.916497 0.000000 8.038729 6.133492 8.139857 7.666378 7.085551 6.263475 8.554860 6.189168 8.132035 8.255178 7.163386 5.437663 6.499024 3.932687 6.662100 3.441896 6.250252 3.441553 6.571000 2.181637 6.134301 2.180052 6.297912 1.095603 9.494289 8.881825 6.779698 5.210760 9.150395 8.136524 7.425456 7.847828 8.334396 9.307373 7.201877 4.353829 6.501666 4.345200 7.029011 2.513107 6.273188 2.512545 6.555843 0.000000 C18H20N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,7,8,13,14,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s3;s4;s1s5;s2s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2713409 0.2240782 0.1529214 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= 17020 NPrTT= 87300 LenC2= 15169 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 278 278 278 278 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.43775155797 -1064.81144498174 0.626306576230 -1065.56353531516 -0.752090333420 -1065.87924437276 -0.315709057597 -1065.88356980352 -0.004325430758 -1065.89635503350 -0.012785229982 -1065.89785857654 -0.001503543039 -1065.89816493424 -0.000306357700 -1065.89824522122 -0.000080286982 -1065.89825095074 -0.000005729518 -1065.89839306109 -0.000142110350 -1065.89839337453 -0.000000313439 -1065.89839355802 -0.000000183497 -1065.89839370658 -0.000000148561 -1065.89839373607 -0.000000029488 -1065.89839373823 -0.000000002159 -1065.89839373855 -0.000000000315 -1065.89839373863 -0.000000000082 -1065.89839373855 0.000000000075 -1065.89839374 19 1.060689842658e+03 -6.635546584947e+03 2.432542414068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944317. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.72D+02 7.28D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.63D+02 2.50D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.12D-01 6.71D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.36D-04 8.80D-04. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.77D-08 1.11D-05. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.63D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.54D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.875 49.044 207.462 5.647 -5.215 207.249 461.194 106.857 351.632 25.006 -7.655 456.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5820.900S Mon Mar 5 21:38:48 2018 -18.74061 -18.73070 -14.06805 -14.06213 -14.04252 -14.03849 -10.00776 -10.00033 -9.99165 -9.97023 -9.93097 -9.92848 -9.92805 -9.92378 -9.92214 -9.92089 -9.92057 -9.91985 -9.91954 -9.91869 -9.91830 -9.91703 -9.91583 -9.90648 -0.97680 -0.95320 -0.92628 -0.88691 -0.81907 -0.79136 -0.78778 -0.75725 -0.70085 -0.69457 -0.68862 -0.68683 -0.67849 -0.64657 -0.61897 -0.61036 -0.57129 -0.56238 -0.55721 -0.55143 -0.51761 -0.50549 -0.49733 -0.48510 -0.47920 -0.47084 -0.44497 -0.43559 -0.42431 -0.41772 -0.41562 -0.41126 -0.40483 -0.40207 -0.39732 -0.38709 -0.38591 -0.38467 -0.37162 -0.36608 -0.36145 -0.35814 -0.35344 -0.35087 -0.34440 -0.33444 -0.33011 -0.32583 -0.32280 -0.31714 -0.31281 -0.30972 -0.25281 -0.24410 -0.24205 -0.24000 -0.23859 -0.23588 -0.20527 -0.19881 -0.18130 -0.17798 -0.07500 -0.06966 -0.05130 -0.04936 -0.01536 -0.00213 0.03927 0.05756 0.06196 0.06784 0.07875 0.08598 0.08920 0.09018 0.09372 0.10209 0.10678 0.11214 0.11904 0.12110 0.12343 0.13097 0.13212 0.13364 0.14296 0.14509 0.15273 0.15674 0.15858 0.16207 0.16612 0.17960 0.18335 0.18669 0.19069 0.19687 0.20108 0.20645 0.21036 0.21161 0.21665 0.22413 0.23293 0.24689 0.25115 0.25656 0.26414 0.26569 0.27029 0.27438 0.27729 0.27995 0.28481 0.29350 0.29482 0.30077 0.30576 0.31626 0.32512 0.32923 0.33427 0.33654 0.34272 0.34947 0.35459 0.35644 0.36026 0.36211 0.36853 0.37279 0.37660 0.38038 0.38161 0.38599 0.39528 0.40094 0.40272 0.40408 0.41572 0.41866 0.42066 0.42581 0.43463 0.44635 0.45606 0.45682 0.46143 0.47086 0.48164 0.48869 0.49258 0.49833 0.50357 0.52162 0.53334 0.54363 0.54708 0.57026 0.59136 0.59560 0.60301 0.60952 0.61536 0.61825 0.63165 0.63759 0.64570 0.65646 0.66548 0.67782 0.68746 0.70368 0.70800 0.71297 0.71747 0.74770 0.76299 0.78616 0.81048 0.81492 0.83498 0.84842 0.86321 0.87283 0.88508 0.89743 0.90158 0.91176 0.91733 0.92619 0.93110 0.95540 0.95997 0.97218 0.97401 0.98167 0.98897 1.00963 1.03247 1.03607 1.04391 1.04862 1.06173 1.07429 1.08544 1.10478 1.10782 1.12458 1.13619 1.14215 1.14848 1.17022 1.18231 1.19372 1.21521 1.22903 1.24566 1.25605 1.30338 1.31055 1.33869 1.35540 1.40339 1.44442 1.47624 1.49282 1.54948 1.64276 1.71265 1.75448 22.28807 22.29546 22.48633 22.49817 22.49979 22.53819 22.54476 22.54696 22.57516 22.57920 22.58191 22.61113 22.64456 22.64779 22.66797 22.66965 22.76355 22.76597 31.45802 31.48489 31.51837 31.52922 41.57091 41.57727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258587 -0.221731 -0.012122 -0.028834 -0.153412 -0.170701 -0.413756 -0.385759 -0.624664 -0.606222 0.148544 0.121699 0.245006 0.283450 -0.308063 -0.378003 -0.370317 -0.361060 -0.250044 -0.220305 -0.218914 -0.226285 -0.226169 -0.228116 0.260111 0.221942 0.232760 0.306451 0.221704 0.277260 0.253402 0.262708 0.193758 0.233605 0.234127 0.264404 0.265023 0.246945 0.230064 0.232790 0.231765 0.230640 0.231998 0.232907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.258587 -0.221731 -0.012122 -0.028834 -0.153412 -0.170701 0.068298 0.153452 0.127703 0.083849 0.148544 0.121699 0.245006 0.283450 -0.073936 -0.113599 -0.105293 -0.114116 -0.019980 0.012485 0.012851 0.004354 0.005829 0.004791 0.00000 7.60736977e-01 8.68020275e-01 1.83999081e+00 2.58874584e+02 4.90438581e+01 2.07462011e+02 5.64702198e+00 -5.21467868e+00 2.07248579e+02 -8.1562 -6.2714 -2.3136 -0.0004 0.0002 0.0008 21.2702 22.6499 33.8188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7564 22.4815 33.7932 41.7195 57.3964 70.0726 81.8218 94.6621 127.4684 149.3204 181.1845 193.0203 206.3223 213.7016 214.4359 227.6788 244.6920 273.7724 307.2966 332.8355 350.5296 371.9845 392.8594 404.1178 405.1994 422.1042 425.6824 442.1956 479.7239 529.8877 558.7380 575.0410 612.7412 613.7808 631.3885 664.2993 681.1352 690.6723 701.5847 704.7847 707.8716 716.6055 778.5400 786.6383 792.1560 846.4660 856.6626 860.0978 929.4302 933.0103 937.7703 941.2925 979.7070 982.3206 984.1038 989.2587 990.4864 999.5409 1000.5950 1000.9796 1026.0011 1029.7511 1062.2915 1077.6895 1082.8732 1087.3291 1096.6744 1113.6432 1121.1608 1146.0275 1166.5197 1173.7245 1174.3350 1176.4659 1186.8909 1188.6918 1203.0386 1229.5645 1247.4264 1273.7376 1313.7448 1315.6682 1323.4922 1349.5237 1352.4810 1361.0176 1379.7580 1380.1578 1417.8108 1421.8596 1432.1079 1432.6896 1457.0059 1462.9682 1469.7107 1471.2654 1476.1313 1477.4198 1479.1881 1483.1273 1557.9725 1574.2463 1590.1261 1592.5667 1608.1171 1608.7225 2894.0533 2907.4742 2971.4195 2982.1924 3044.5605 3054.8336 3072.8055 3103.4192 3118.6003 3120.4585 3123.0797 3124.8615 3133.1801 3133.9815 3145.2026 3145.6712 3156.9903 3157.3598 3169.4436 3169.6038 5.3126 4.9013 5.0776 4.3704 3.8208 5.5676 3.9841 4.9857 3.8793 4.7883 3.3174 1.7269 1.6937 2.0984 2.3970 2.1043 4.6668 3.9407 2.9427 5.5824 4.4931 4.8340 3.2054 2.8332 2.8621 3.8146 4.0728 3.3318 4.3201 4.4718 4.8436 5.6102 6.4427 6.4331 6.9389 5.6260 5.2623 5.8607 5.7327 1.6081 1.6896 4.8009 3.5097 2.2466 2.8511 4.2573 1.2494 1.2475 1.8912 1.5205 2.0579 2.7801 1.3932 1.3931 2.8060 6.0539 5.1787 1.8787 1.3752 1.3362 2.2371 2.0487 2.5942 2.0501 1.6000 2.3904 1.5550 1.9609 1.7822 1.6600 4.5341 1.0584 1.0650 2.7443 1.1321 1.1502 2.5180 2.3868 2.5684 1.6833 1.3476 1.3540 1.6053 5.1731 1.3957 1.3748 8.3289 8.5958 1.1605 1.1685 2.1989 2.2176 1.0846 1.0839 1.0579 1.0530 1.0919 2.2505 2.1980 1.0536 9.1419 8.7812 6.5241 7.3563 6.0343 6.0454 1.0534 1.0693 1.0386 1.0689 1.0787 1.0931 1.0958 1.1008 1.0944 1.1009 1.0873 1.0852 1.0875 1.0879 1.0920 1.0926 1.0961 1.0961 1.1010 1.1011 0.0013 0.0015 0.0034 0.0045 0.0074 0.0161 0.0157 0.0263 0.0371 0.0629 0.0642 0.0379 0.0425 0.0565 0.0649 0.0643 0.1646 0.1740 0.1637 0.3644 0.3253 0.3941 0.2915 0.2726 0.2769 0.4004 0.4348 0.3838 0.5858 0.7398 0.8909 1.0930 1.4252 1.4279 1.6298 1.4628 1.4384 1.6472 1.6625 0.4706 0.4988 1.4525 1.2534 0.8191 1.0541 1.7972 0.5402 0.5437 0.9625 0.7798 1.0663 1.4513 0.7879 0.7920 1.6011 3.4906 2.9934 1.1059 0.8112 0.7888 1.3875 1.2799 1.7248 1.4029 1.1054 1.6651 1.1019 1.4328 1.3199 1.2845 3.6352 0.8590 0.8653 2.2379 0.9396 0.9576 2.1471 2.1260 2.3548 1.6091 1.3703 1.3809 1.6567 5.5509 1.5042 1.5004 9.3421 9.6470 1.3745 1.3919 2.6571 2.6819 1.3566 1.3669 1.3464 1.3430 1.4018 2.8943 2.8335 1.3655 13.0739 12.8218 9.7193 10.9928 9.1942 9.2181 5.1983 5.3257 5.4029 5.6008 5.8914 6.0101 6.0959 6.2467 6.2709 6.3160 6.2486 6.2434 6.2901 6.2956 6.3648 6.3700 6.4362 6.4379 6.5161 6.5175 0.2414 0.6330 1.6266 1.4814 1.0722 1.4265 1.6026 0.7906 4.3469 1.4318 0.9224 0.6159 0.4419 1.2978 3.2611 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