Gaussian 09 GINC-KIMIK2072 CBGUSER 000265374 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8011.inp" -scrdir="/scratch/" chk=000265374.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 000265374 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 14 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 14.0030740 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 2 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 3 5 13 14 15 6 7 16 8 9 17 18 19 20 21 22 10 23 11 24 12 25 12 26 27 1.5011 1.4909 1.4984 1.5228 1.4911 1.1027 1.0947 1.0892 1.5334 1.5333 1.1224 1.4047 1.4021 1.0941 1.0987 1.0953 1.0958 1.094 1.0985 1.3968 1.0876 1.3975 1.0921 1.399 1.0883 1.3983 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 7 2 2 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 4 5 13 5 13 13 14 15 14 15 15 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 117.3794 117.9256 117.7838 118.9501 120.7183 118.1542 112.4872 114.7443 121.7846 119.9451 120.1656 111.5597 107.5736 107.5585 112.4989 111.6608 108.7684 108.8142 118.5394 121.6568 119.8029 111.2534 111.0851 111.6067 107.6923 108.1552 106.8463 111.6098 111.28 111.1223 108.1469 106.7696 107.7058 119.9334 120.175 119.891 119.9517 119.5373 120.5103 120.2145 119.8446 119.941 120.2431 119.7685 119.9884 119.854 120.0499 120.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 2 2 2 3 3 3 5 5 13 13 1 1 3 3 13 13 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 15 6 7 16 6 7 16 14 15 14 15 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -140.5734 1.1943 140.8363 1.2313 -155.0191 84.5621 -35.2518 -84.8848 154.6964 34.8825 -3.1343 142.4877 -148.4799 -2.8579 -167.9065 12.4456 -99.1659 81.1862 47.9731 -131.6748 -175.3511 -55.3877 63.7418 -57.5583 62.4051 -178.4654 62.5376 -177.499 -58.3695 -62.5967 176.4862 56.4628 179.6014 58.6843 -61.3391 59.5323 -61.3848 178.5918 -179.5554 0.7153 0.0992 -179.6301 179.4133 -0.8839 -0.2303 179.4726 0.0998 -179.8919 179.8298 -0.1618 0.1632 -179.9363 -179.5367 0.3638 -0.1675 179.8955 179.8241 -0.1128 0.0357 179.9726 -179.8645 0.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4947 LenP2D= 17071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.93D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00315 0.00326 0.00493 0.01627 0.02055 0.02082 0.02087 0.02104 0.02109 0.02114 0.02118 0.02124 0.02310 0.02782 0.03944 0.04288 0.04680 0.04754 0.05368 0.05428 0.05515 0.05626 0.05630 0.05854 0.08107 0.11365 0.13046 0.15508 0.15953 0.15999 0.16000 0.16000 0.16002 0.16010 0.16022 0.16026 0.16053 0.16112 0.17169 0.17174 0.17385 0.18600 0.22001 0.22016 0.23648 0.24774 0.25699 0.28403 0.28816 0.29771 0.31320 0.31613 0.32737 0.33366 0.33786 0.33842 0.33985 0.34176 0.34230 0.34259 0.34356 0.34592 0.34630 0.34886 0.34993 0.35049 0.35108 0.35863 0.41594 0.41763 0.45245 0.45570 0.45988 0.49801 RFO step: Lambda=-1.07205831D-08. 1 2 0.00126956 0.00000075 0.00000047 0.00000019 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 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 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 2.85667 2.83740 2.83323 2.89846 2.82779 2.08200 2.06966 2.07970 2.91040 2.91038 2.11746 2.68111 2.68169 2.08839 2.08732 2.08905 2.08834 2.08864 2.08729 2.66980 2.07429 2.66742 2.07034 2.67249 2.07135 2.67479 2.07155 2.07095 2.02849 2.02850 2.06801 2.03135 2.14051 1.99549 2.00256 2.02035 2.06791 2.07628 2.04379 2.01524 1.89090 1.89345 1.92698 1.95933 1.89515 1.89827 2.09460 2.11199 2.07642 1.93153 1.91956 1.93861 1.89523 1.89120 1.88649 1.94128 1.93117 1.91923 1.89135 1.88435 1.89514 2.10545 2.08713 2.09061 2.10139 2.06600 2.11541 2.09608 2.09211 2.09499 2.10054 2.09106 2.09157 2.08647 2.09763 2.09907 -2.44507 0.05430 2.49813 -0.00821 -2.68903 1.46282 -0.61578 -1.48227 2.66957 0.59097 -0.02540 2.53397 -2.58452 -0.02514 2.87055 -0.29130 -2.19599 0.92534 0.36099 -2.80086 3.14120 -1.04794 1.03973 -1.05145 1.04260 3.13027 1.04792 -3.14121 -1.05354 -1.04131 3.13869 1.04519 -3.13036 1.04964 -1.04386 1.05526 -1.04793 -3.14143 3.11636 -0.02405 -0.00539 3.13740 -3.11705 0.05426 0.00448 -3.10739 0.00084 3.13987 3.14124 -0.00292 0.00095 -3.13524 3.11197 -0.02422 0.00464 3.14051 -3.13439 0.00148 -0.00554 -3.14140 3.13065 -0.00521 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00001 0.00001 0.00008 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00002 -0.00002 0.00001 -0.00005 -0.00012 0.00006 0.00002 0.00006 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00009 0.00006 0.00023 0.00021 0.00024 0.00024 0.00022 0.00025 -0.00014 0.00013 -0.00016 0.00012 0.00170 0.00174 0.00175 0.00179 0.00175 0.00179 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00013 0.00015 0.00015 0.00010 0.00012 0.00012 0.00009 0.00011 0.00011 0.00008 0.00010 0.00004 0.00006 -0.00011 -0.00030 -0.00007 -0.00025 0.00004 0.00002 0.00002 0.00000 0.00002 0.00002 0.00021 0.00021 -0.00009 -0.00004 -0.00007 -0.00002 0.00006 0.00001 0.00006 0.00001 0.00010 -0.00004 -0.00002 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 -0.00001 0.00002 0.00002 0.00005 0.00006 -0.00001 0.00015 -0.00001 -0.00014 -0.00001 0.00005 0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00004 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00015 0.00002 0.00003 0.00005 0.00001 0.00002 0.00004 -0.00001 0.00016 0.00013 -0.00001 -0.00004 -0.00003 0.00016 -0.00011 0.00007 0.00005 0.00024 0.00010 0.00009 0.00011 0.00013 0.00013 0.00014 0.00006 0.00006 0.00008 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00008 0.00006 0.00012 0.00006 -0.00006 -0.00012 -0.00010 -0.00007 0.00008 0.00012 -0.00003 0.00002 0.00004 0.00008 -0.00002 -0.00008 -0.00006 -0.00012 0.00008 0.00008 0.00004 0.00004 -0.00006 -0.00006 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00007 0.00004 0.00000 0.00006 0.00001 -0.00013 0.00021 0.00001 -0.00007 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00005 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00024 0.00008 0.00026 0.00026 0.00025 0.00025 0.00026 0.00024 0.00002 0.00026 -0.00016 0.00008 0.00167 0.00190 0.00163 0.00186 0.00180 0.00203 0.00007 0.00008 0.00010 0.00011 0.00012 0.00014 0.00004 0.00006 0.00007 0.00009 0.00014 0.00013 0.00007 0.00012 0.00010 0.00014 0.00019 0.00017 0.00020 0.00017 -0.00002 -0.00006 -0.00021 -0.00036 0.00002 -0.00013 0.00002 0.00004 0.00005 0.00008 0.00000 -0.00006 0.00015 0.00009 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00005 0.00006 0.00001 2.85668 2.83737 2.83322 2.89849 2.82780 2.08201 2.06965 2.07972 2.91044 2.91042 2.11747 2.68111 2.68169 2.08839 2.08731 2.08904 2.08833 2.08864 2.08728 2.66979 2.07429 2.66744 2.07035 2.67250 2.07135 2.67476 2.07155 2.07095 2.02847 2.02847 2.06796 2.03128 2.14055 1.99549 2.00262 2.02036 2.06778 2.07650 2.04380 2.01517 1.89091 1.89349 1.92701 1.95929 1.89512 1.89825 2.09459 2.11200 2.07642 1.93149 1.91954 1.93859 1.89527 1.89121 1.88652 1.94123 1.93112 1.91927 1.89136 1.88438 1.89516 2.10544 2.08714 2.09061 2.10139 2.06598 2.11543 2.09608 2.09211 2.09499 2.10054 2.09104 2.09160 2.08648 2.09762 2.09908 -2.44503 0.05426 2.49789 -0.00812 -2.68877 1.46308 -0.61554 -1.48201 2.66983 0.59122 -0.02539 2.53423 -2.58468 -0.02506 2.87223 -0.28940 -2.19435 0.92721 0.36279 -2.79883 3.14127 -1.04786 1.03983 -1.05134 1.04272 3.13041 1.04796 -3.14116 -1.05347 -1.04122 3.13883 1.04531 -3.13029 1.04976 -1.04376 1.05540 -1.04774 -3.14125 3.11656 -0.02388 -0.00541 3.13734 -3.11726 0.05390 0.00450 -3.10752 0.00086 3.13991 3.14130 -0.00284 0.00095 -3.13530 3.11212 -0.02413 0.00463 3.14055 -3.13442 0.00150 -0.00554 -3.14145 3.13071 -0.00520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.004093 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.373671e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 3 5 13 14 15 6 7 16 8 9 17 18 19 20 21 22 10 23 11 24 12 25 12 26 27 1.5117 1.5015 1.4993 1.5338 1.4964 1.1017 1.0952 1.1005 1.5401 1.5401 1.1205 1.4188 1.4191 1.1051 1.1046 1.1055 1.1051 1.1053 1.1045 1.4128 1.0977 1.4115 1.0956 1.4142 1.0961 1.4154 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 7 2 2 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 4 5 13 5 13 13 14 15 14 15 15 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 116.2238 116.2243 118.4885 116.3879 122.6423 114.3332 114.7385 115.7574 118.4826 118.9623 117.1006 115.465 108.3404 108.4869 110.4077 112.2611 108.5841 108.7629 120.0118 121.0084 118.9699 110.6683 109.9824 111.0744 108.5888 108.3577 108.0877 111.2272 110.6479 109.9639 108.3662 107.9654 108.5835 120.6335 119.5835 119.783 120.4008 118.373 121.2038 120.0964 119.8693 120.0341 120.352 119.8091 119.8382 119.5461 120.1853 120.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 2 2 2 3 3 3 5 5 13 13 1 1 3 3 13 13 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 13 14 15 6 7 16 6 7 16 14 15 14 15 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -140.092 3.1113 143.1322 -0.4703 -154.0698 83.8131 -35.2818 -84.9277 152.9553 33.8604 -1.4555 145.1859 -148.0818 -1.4404 164.4707 -16.6904 -125.8207 53.0183 20.6834 -160.4776 179.9773 -60.0426 59.5721 -60.2438 59.7363 179.351 60.0416 -179.9783 -60.3636 -59.6627 179.8334 59.8848 -179.3563 60.1398 -59.8088 60.462 -60.0419 -179.9905 178.554 -1.3779 -0.3086 179.7596 -178.5939 3.1091 0.257 -178.04 0.0482 179.9012 179.98 -0.167 0.0545 -179.6359 178.3026 -1.3878 0.2657 179.9377 -179.5871 0.0849 -0.3172 -179.989 179.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501147 0.000000 1.490932 1.522775 0.000000 1.498440 2.562743 2.561394 0.000000 2.561985 1.491141 2.619569 3.814149 0.000000 2.446259 3.805051 3.256188 1.533412 5.002063 0.000000 2.445930 3.251805 3.798146 1.533299 4.148184 2.537331 0.000000 3.831798 2.489613 3.520732 5.007028 1.404709 6.251616 5.355355 0.000000 2.942511 2.526622 3.418838 4.208833 1.402072 5.211121 4.264398 2.428326 0.000000 4.980390 3.777833 4.762380 6.215646 2.425406 7.424770 6.403161 1.396846 2.798587 0.000000 4.336294 3.802523 4.688886 5.594908 2.423922 6.576101 5.525619 2.797988 1.397512 2.420724 0.000000 5.186184 4.292565 5.244793 6.464237 2.801815 7.566645 6.477468 2.423862 2.424203 1.398972 1.398299 0.000000 2.252073 1.102685 2.262598 2.748539 2.167302 4.160083 3.286327 2.748549 3.330942 4.092144 4.502622 4.808954 0.000000 2.188018 2.276242 1.094660 3.436481 2.851099 3.852403 4.626407 3.666769 3.420014 4.718774 4.531929 5.084028 3.181606 0.000000 2.262767 2.274259 1.089240 2.795014 3.530520 3.323026 4.204742 4.227644 4.468505 5.540567 5.726980 6.180328 2.591036 1.805833 0.000000 2.189115 2.729469 2.732450 1.122385 4.151288 2.172232 2.172732 5.128382 4.845481 6.440969 6.218886 6.907120 2.516686 3.762229 2.582543 0.000000 3.414682 4.682152 4.242526 2.182819 5.923288 1.094093 2.782327 7.150976 6.141861 8.345463 7.502016 8.501032 4.858405 4.908733 4.169266 2.533559 0.000000 2.664134 4.156393 3.632062 2.184218 5.110267 1.098736 2.819840 6.451511 5.027411 7.492522 6.312707 7.436311 4.714954 3.991644 3.946310 3.098446 1.770571 0.000000 2.738350 3.974620 3.027975 2.188137 5.231374 1.095293 3.497488 6.383980 5.578738 7.599215 6.939627 7.842128 4.372366 3.496147 2.851458 2.512249 1.772993 1.761935 0.000000 2.728738 3.009183 3.958530 2.188453 3.724937 3.498127 1.095791 4.776866 3.950449 5.777782 5.116906 5.923565 2.819970 4.835491 4.414790 2.520638 3.794497 3.824971 4.348886 0.000000 3.415159 4.231726 4.676487 2.182998 5.205480 2.791374 1.094022 6.361741 5.347915 7.429373 6.584286 7.527933 4.111669 5.547527 4.908897 2.526910 2.589233 3.174604 3.795931 1.773245 0.000000 2.672751 3.644619 4.155424 2.184426 4.251370 2.811767 1.098524 5.560257 4.002316 6.447927 5.169003 6.285539 3.938662 4.784602 4.751906 3.099154 3.147936 2.649207 3.823250 1.761288 1.770494 0.000000 4.163462 2.689386 3.592893 5.188194 2.166125 6.460449 5.678029 1.087650 3.415475 2.156022 3.885627 3.408150 2.619654 3.862455 4.039169 5.075647 7.309011 6.825017 6.491749 5.078286 6.606381 6.068490 0.000000 2.562239 2.741755 3.403164 3.709038 2.160621 4.519886 3.676893 3.415746 1.092116 3.890664 2.166907 3.416623 3.619886 3.427468 4.465864 4.543917 5.427102 4.174847 4.989834 3.594317 4.739232 3.208509 4.315149 0.000000 5.942675 4.644707 5.584139 7.141944 3.411394 8.380849 7.356394 2.156077 3.886899 1.088315 3.407008 2.159017 4.814731 5.531692 6.252930 7.261481 9.289735 8.507115 8.504827 6.673992 8.353780 7.466979 2.480479 4.978970 0.000000 4.963286 4.679963 5.472007 6.160838 3.409304 7.006449 5.956816 3.886535 2.156055 3.407653 1.088547 2.159109 5.426986 5.246218 6.544503 6.907765 7.906175 6.586834 7.433899 5.632375 6.978865 5.414387 4.974172 2.492443 4.306653 0.000000 6.246559 5.380125 6.305112 7.522536 3.889418 8.602116 7.469356 3.408844 3.409503 2.159588 2.159474 1.087603 5.874407 6.079415 7.240017 7.985403 9.535707 8.417688 8.887063 6.895547 8.507309 7.214876 4.305083 4.315329 2.486781 2.487762 0.000000 2.2781332 0.4687484 0.4363815 -9.89586 -9.89421 -9.89398 -9.89360 -9.88885 -9.87692 -9.87655 -0.88444 -0.77489 -0.72228 -0.67973 -0.66957 -0.61737 -0.59115 -0.56763 -0.54152 -0.51738 -0.50160 -0.46121 -0.44670 -0.41867 -0.39649 -0.39349 -0.38066 -0.37116 -0.36578 -0.34937 -0.33971 -0.33383 -0.32109 -0.31135 -0.29934 -0.29489 -0.29185 -0.28297 -0.26946 -0.22016 -0.21283 -0.18458 -0.02956 -0.02564 0.06843 0.08105 0.09297 0.09421 0.10613 0.11323 0.12061 0.12875 0.13227 0.14092 0.14810 0.15212 0.15962 0.16544 0.17319 0.18495 0.18871 0.19351 0.20674 0.21384 0.22602 0.22703 0.23253 0.24550 0.25449 0.26175 0.27648 0.28215 0.28438 0.29608 0.29729 0.31318 0.33067 0.33269 0.34565 0.35286 0.36192 0.36929 0.37258 0.38064 0.38702 0.40009 0.40841 0.41132 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99711 -9.93050 -9.93031 -9.91995 -9.90364 -9.89586 -9.89421 -9.89398 -9.89360 -9.88885 -9.87692 -9.87655 -0.88444 -0.77489 -0.72228 -0.67973 -0.66957 -0.61737 -0.59115 -0.56763 -0.54152 -0.51738 -0.50160 -0.46121 -0.44670 -0.41867 -0.39649 -0.39349 -0.38066 -0.37116 -0.36578 -0.34937 -0.33971 -0.33383 -0.32109 -0.31135 -0.29934 -0.29489 -0.29185 -0.28297 -0.26946 -0.22016 -0.21283 -0.18458 -0.02956 -0.02564 0.06843 0.08105 0.09297 0.09421 0.10613 0.11323 0.12061 0.12875 0.13227 0.14092 0.14810 0.15212 0.15962 0.16544 0.17319 0.18495 0.18871 0.19351 0.20674 0.21384 0.22602 0.22703 0.23253 0.24550 0.25449 0.26175 0.27648 0.28215 0.28438 0.29608 0.29729 0.31318 0.33067 0.33269 0.34565 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AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511682 0.000000 1.501487 1.533801 0.000000 1.499282 2.556563 2.547904 0.000000 2.585024 1.496401 2.658528 3.820037 0.000000 2.464339 3.817631 3.257580 1.540118 5.040242 0.000000 2.466599 3.255420 3.805340 1.540105 4.163488 2.557539 0.000000 3.871421 2.525069 3.773063 4.927428 1.418780 6.273228 5.120161 0.000000 2.973633 2.537904 3.254103 4.351249 1.419089 5.307413 4.613123 2.444812 0.000000 5.035069 3.826441 4.979747 6.176214 2.460009 7.473775 6.238956 1.412797 2.826125 0.000000 4.379607 3.831971 4.596574 5.724422 2.456334 6.681325 5.827250 2.820684 1.411540 2.444933 0.000000 5.244546 4.341029 5.319287 6.516652 2.844901 7.654005 6.547919 2.449458 2.452566 1.414221 1.415438 0.000000 2.231475 1.101749 2.226880 2.688531 2.198391 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3.691856 3.521071 1.105102 4.409660 4.323312 5.498864 5.427004 5.942757 2.777514 4.837790 4.329757 2.530242 3.836161 3.816277 4.368712 0.000000 3.437737 4.219377 4.667315 2.189525 5.211986 2.819566 1.105263 6.085689 5.716547 7.229044 6.918540 7.600593 4.031170 5.577274 4.799425 2.518875 2.632039 3.171811 3.834920 1.792366 0.000000 2.709796 3.691213 4.194884 2.180268 4.328150 2.806141 1.104546 5.394739 4.433791 6.349782 5.553639 6.423654 3.946482 4.863066 4.715766 3.097426 3.173924 2.601562 3.815965 1.787251 1.794364 0.000000 4.204156 2.730687 3.984586 5.029558 2.180714 6.451720 5.245638 1.097669 3.440184 2.177492 3.918349 3.442377 2.470628 4.422463 4.445986 4.863041 7.186518 6.862988 6.627834 4.456237 6.093849 5.721721 0.000000 2.571631 2.729933 3.053433 3.944307 2.166043 4.638628 4.293736 3.429612 1.095579 3.921252 2.189777 3.452225 3.774014 2.811397 4.151213 4.699738 5.672981 4.336909 4.842768 4.266660 5.386041 3.958002 4.334198 0.000000 6.002347 4.700899 5.881398 7.060632 3.450443 8.417375 7.072017 2.177133 3.922223 1.096110 3.440011 2.180187 4.800333 5.967931 6.570342 7.133075 9.247955 8.590613 8.632761 6.241917 8.005369 7.251539 2.503917 5.017264 0.000000 5.008320 4.711320 5.301303 6.350064 3.447423 7.137827 6.418529 3.916877 2.175443 3.438578 1.096216 2.179262 5.598438 4.894577 6.382404 7.039959 8.144501 6.758653 7.362924 6.129850 7.502940 5.978838 5.014538 2.524227 4.346614 0.000000 6.312153 5.436903 6.386778 7.584204 3.940798 8.699417 7.551687 3.443241 3.445808 2.181634 2.183614 1.095898 5.981047 6.154236 7.331786 7.999974 9.647050 8.558355 8.934070 6.927143 8.594862 7.365797 4.347907 4.360895 2.513857 2.513249 0.000000 2.2309311 0.4456483 0.4429899 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4950 LenP2D= 17020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.966603114650 -482.053014161920 -0.086411047270 -482.195438287878 -0.142424125958 -482.193633546235 0.001804741642 -482.198599449939 -0.004965903704 -482.198797973847 -0.000198523908 -482.198804414522 -0.000006440675 -482.198806299682 -0.000001885160 -482.198959549259 -0.000153249577 -482.198959696576 -0.000000147317 -482.198959679224 0.000000017352 -482.198959729135 -0.000000049911 -482.198959731861 -0.000000002726 -482.198959731941 -0.000000000080 -482.198959731958 -0.000000000017 -482.198959731962 -0.000000000004 -482.198959732 16 4.800211433590e+02 -2.449888909878e+03 8.224507131672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58716876e-01 -3.76118670e-01 -3.55304664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 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 0.004395102 0.002875568 -0.005706667 -0.001647889 0.001148287 0.000132586 -0.001775781 -0.005790808 0.009195490 -0.000889628 0.001879359 0.002853800 0.008905222 -0.002562780 -0.002924762 0.000051844 0.000121708 0.001882995 -0.001631954 0.001624121 -0.000321659 -0.000552384 -0.002344916 -0.002277794 0.007095801 0.005257359 0.004861397 -0.007827883 -0.005559500 -0.004228334 -0.001740549 0.007435887 0.005309820 -0.009813644 0.003690583 0.001730850 0.005688793 -0.003077475 0.002117880 -0.003926318 0.001508504 0.000038502 0.007086388 -0.002134453 -0.007643571 -0.002584748 0.000013957 0.001890050 0.006269391 0.000873716 -0.004061593 -0.002877467 0.003782986 0.001426855 0.000269503 -0.006855643 0.001771314 -0.004396081 -0.001204826 -0.004802304 0.006577354 0.000529960 -0.003661790 -0.000349069 0.001181205 0.004933304 0.001645513 -0.005073393 -0.003521723 0.002819730 -0.001034597 -0.000372861 -0.004366491 -0.002546115 -0.002072704 -0.000990533 0.004394439 0.002661094 -0.005434221 0.001866869 0.000789825 0.009813644 0.004021245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.203988247417 -482.204009770551 -0.000021523133 -482.204009823972 -0.000000053421 -482.204009843258 -0.000000019286 -482.204009851413 -0.000000008155 -482.204009851932 -0.000000000520 -482.204009851954 -0.000000000021 -482.204009851952 0.000000000002 -482.204009852 8 4.796185307610e+02 -2.439450195074e+03 8.174463714125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O 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 -13.999349 -9.933079 -9.931465 -9.923261 -9.909485 -9.900844 -9.899809 -9.899292 -9.898963 -9.893272 -9.881389 -9.879903 -0.882067 -0.768735 -0.719874 -0.677101 -0.666303 -0.615661 -0.590316 -0.566590 -0.540849 -0.515548 -0.501111 -0.459704 -0.443131 -0.420379 -0.395024 -0.390658 -0.382086 -0.369970 -0.364634 -0.347966 -0.338371 -0.334683 -0.322980 -0.311581 -0.301388 -0.295349 -0.292129 -0.284365 -0.270495 -0.219388 -0.210449 -0.187109 -0.033958 -0.030803 0.066493 0.079106 0.089712 0.092921 0.099733 0.111275 0.120992 0.124960 0.130794 0.138042 0.146811 0.148784 0.155331 0.160574 0.168281 0.179140 0.186574 0.193756 0.202986 0.204764 0.216797 0.226273 0.227402 0.242002 0.249458 0.268408 0.275460 0.277653 0.285895 0.293148 0.295254 0.315254 0.332287 0.332918 0.342000 0.350368 0.360086 0.365745 0.372433 0.375560 0.383580 0.394035 0.401964 0.411620 0.415071 0.416459 0.429720 0.442019 0.455231 0.463597 0.468689 0.477012 0.501201 0.514384 0.554700 0.591276 0.597367 0.615646 0.634004 0.654467 0.671470 0.707002 0.723640 0.768894 0.810415 0.827597 0.862140 0.912492 0.918187 0.931410 0.951093 0.970014 0.971634 0.986942 1.028400 1.049085 1.061964 1.097092 1.108866 1.119569 1.136676 1.141585 1.145277 1.169236 1.185514 1.260622 1.280756 1.305594 1.349525 1.419296 1.495657 1.498164 22.316829 22.490606 22.526152 22.562031 22.573463 22.627105 22.643621 22.649336 22.688842 22.697939 22.783362 31.528231 22.047902 15.956062 15.960432 15.956531 15.955052 15.955952 15.954980 15.955925 15.956345 15.954536 15.956518 15.956595 1.707650 1.494938 1.441071 1.600081 1.608404 1.347555 1.614117 1.475421 1.404454 1.417323 1.357559 1.002831 1.144854 1.218288 1.182949 1.347493 1.106341 1.175928 1.185425 1.138736 1.162736 1.041445 1.065619 1.221536 1.257464 1.249393 1.351220 1.274984 1.561634 1.135219 1.328497 1.621272 1.454199 1.368788 1.554159 1.560208 1.183373 1.144263 1.268806 1.261884 1.560035 1.193667 1.024968 1.124295 1.198014 1.155772 1.213281 0.984209 1.061368 1.184536 1.157839 1.248761 1.307481 1.108574 1.325508 1.116503 1.215120 1.203368 1.448572 1.288459 1.349568 1.498392 1.410353 1.444276 1.387660 1.445605 1.232189 1.516252 1.952232 1.459253 1.724913 1.992568 1.784250 1.665960 1.682496 2.231345 1.721047 2.064503 2.102627 1.695805 1.676857 1.915089 2.406815 2.066185 2.116168 2.060344 1.912129 1.823493 1.815425 1.885158 2.256993 2.076894 2.939868 2.362843 1.907895 2.121391 2.744909 2.220434 2.458693 2.359757 2.977749 2.922579 2.944530 2.986709 2.886042 3.034140 2.941608 2.975703 2.928383 3.036254 2.651631 2.710389 2.552603 2.676064 2.567496 2.573557 2.594845 2.586660 2.675182 2.773483 2.713344 2.700146 2.747940 2.943601 3.537775 3.440684 57.410606 57.412671 57.415190 57.405863 57.396315 57.392922 57.379040 57.398411 57.394400 57.391545 57.380674 80.072694 4.796185307610D+02 PT1116.100S Mon Mar 5 06:49:46 2018 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 N 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 -0.158051 -0.225590 -0.467177 -0.007464 0.406048 -0.712062 -0.707458 -0.403980 -0.401488 -0.233892 -0.226124 -0.246549 0.234332 0.237497 0.221772 0.173273 0.208494 0.230930 0.221130 0.226932 0.208239 0.227792 0.238135 0.271992 0.226331 0.227357 0.229580 0.00000 -9.90084 -9.89981 -9.89929 -9.89896 -9.89327 -9.88139 -9.87990 -0.88207 -0.76873 -0.71987 -0.67710 -0.66630 -0.61566 -0.59032 -0.56659 -0.54085 -0.51555 -0.50111 -0.45970 -0.44313 -0.42038 -0.39502 -0.39066 -0.38209 -0.36997 -0.36463 -0.34797 -0.33837 -0.33468 -0.32298 -0.31158 -0.30139 -0.29535 -0.29213 -0.28437 -0.27050 -0.21939 -0.21045 -0.18711 -0.03396 -0.03080 0.06649 0.07911 0.08971 0.09292 0.09973 0.11128 0.12099 0.12496 0.13079 0.13804 0.14681 0.14878 0.15533 0.16057 0.16828 0.17914 0.18657 0.19376 0.20299 0.20476 0.21680 0.22627 0.22740 0.24200 0.24946 0.26841 0.27546 0.27765 0.28589 0.29315 0.29525 0.31525 0.33229 0.33292 0.34200 0.35037 0.36009 0.36574 0.37243 0.37556 0.38358 0.39404 0.40196 0.41162 0.41507 0.41646 0.42972 0.44202 0.45523 0.46360 0.46869 0.47701 0.50120 0.51438 0.55470 0.59128 0.59737 0.61565 0.63400 0.65447 0.67147 0.70700 0.72364 0.76889 0.81042 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15984 0.83026 0.86861 0.88263 0.90066 0.99497 0.99901 0.08454 0.21719 0.21953 1.17428 0.81404 0.74149 0.59760 0.85397 0.86791 0.90189 0.03655 0.11747 0.15369 1.17432 0.81423 0.74864 0.60969 0.90753 0.82075 0.90954 0.19661 0.11133 0.17323 1.17444 0.81414 0.74014 0.53923 0.79715 0.90805 0.85988 0.01294 0.10695 0.05635 1.17440 0.81396 0.76096 0.39847 0.89488 0.82891 0.86457 -0.14683 0.01882 -0.07974 1.17425 0.81430 0.72640 0.68793 0.88579 0.92545 0.89635 0.17090 0.23940 0.17476 1.17425 0.81432 0.72675 0.68737 0.92083 0.88396 0.90377 0.21468 0.16826 0.19670 1.17439 0.81406 0.75102 0.54698 0.91015 0.83352 0.86935 0.07008 0.23409 0.21469 1.17438 0.81402 0.75118 0.56996 0.92996 0.82155 0.86273 0.10482 0.17099 0.19793 1.17442 0.81415 0.75480 0.52362 0.91810 0.82116 0.86418 0.08611 0.14317 0.13240 1.17442 0.81413 0.75514 0.52190 0.90865 0.82923 0.86495 -0.02280 0.21405 0.16924 1.17442 0.81418 0.75501 0.52766 0.92616 0.82331 0.85297 0.13652 0.15624 0.07834 0.51541 0.25801 0.51383 0.24282 0.51203 0.27089 0.51572 0.31594 0.50994 0.28489 0.50841 0.26497 0.51094 0.27057 0.51110 0.26383 0.50980 0.28759 0.50827 0.26473 0.51653 0.25656 0.51170 0.21847 0.51653 0.26087 0.51635 0.26128 0.51619 0.25802 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 N 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 -0.157242 -0.258902 -0.465864 -0.009269 0.471587 -0.695553 -0.690888 -0.418334 -0.397509 -0.232106 -0.228923 -0.244814 0.226580 0.243351 0.217079 0.168334 0.205168 0.226620 0.218495 0.225067 0.202610 0.227003 0.226910 0.269832 0.222605 0.222373 0.225790 0.00000 3.67675862e-01 -4.28308503e-01 -3.08746245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9345 -1.0887 -0.7848 1.6353 -66.1102 -72.2718 -71.0022 -3.1443 -0.8699 3.1590 3.6846 -2.4771 -1.2075 -3.1443 -0.8699 3.1590 -45.8865 0.9286 -2.4286 -6.4142 6.2059 -10.9872 -14.5484 -1.2953 2.8088 -10.3113 -2768.6517 -420.5751 -412.1835 2.8905 3.9105 27.2550 3.9546 6.2694 7.4403 -556.9417 -555.3110 -126.3522 22.9254 -0.5401 10.5605 0 -482.2040099 6.3E-9 1.027E-5 2.7393915,-1.8416552,-0.8977363,-2.3376913,-0.6467828,2.3486421 C01 [X(C11H15N1)] 0.3676759 -0.4283085 -0.3087462 @ 0.000019710 -0.000001734 0.000019519 -0.000038889 -0.000011283 -0.000034694 -0.000027130 0.000016700 -0.000005792 -0.000018939 -0.000018025 -0.000000657 0.000003451 -0.000013920 0.000004216 0.000014239 0.000003284 0.000017689 0.000004408 0.000020799 -0.000000755 0.000003415 -0.000000514 -0.000000207 -0.000001218 0.000006537 -0.000006088 0.000000066 0.000006531 -0.000000184 -0.000006224 -0.000002447 -0.000007965 0.000009212 0.000005780 0.000004029 0.000010028 0.000010680 -0.000006192 0.000017373 -0.000016000 0.000003028 0.000008783 0.000000178 -0.000004179 0.000004440 0.000003331 -0.000004083 -0.000002396 -0.000002479 -0.000000442 -0.000001785 -0.000009765 -0.000000276 -0.000003149 -0.000003772 -0.000006530 0.000002727 0.000003358 0.000006731 -0.000001590 0.000000363 0.000009937 0.000001527 -0.000000173 0.000002979 -0.000000943 0.000008553 -0.000003627 -0.000001803 -0.000002983 0.000007494 0.000000935 0.000006578 -0.000001730 0.000002201 -0.000006731 0.000006193 0.000001549 -0.000002847 0.000001588 146.12439999999998 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265374 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22367.inp" -scrdir="/scratch/" chk=000265374-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 000265374 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 14 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 14.0030740 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 2 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 (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| 0.000122 0.000038 0.008112 0.002779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.228113e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.1813215242 150 348 150 44 44 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511682 0.000000 1.501487 1.533801 0.000000 1.499282 2.556563 2.547905 0.000000 2.585024 1.496401 2.658527 3.820037 0.000000 2.464339 3.817631 3.257580 1.540118 5.040241 0.000000 2.466600 3.255420 3.805340 1.540105 4.163488 2.557539 0.000000 3.871420 2.525068 3.773062 4.927428 1.418779 6.273228 5.120161 0.000000 2.973633 2.537904 3.254102 4.351249 1.419089 5.307413 4.613123 2.444812 0.000000 5.035069 3.826441 4.979746 6.176214 2.460009 7.473774 6.238956 1.412798 2.826125 0.000000 4.379607 3.831971 4.596574 5.724422 2.456334 6.681324 5.827250 2.820683 1.411540 2.444933 0.000000 5.244546 4.341029 5.319286 6.516652 2.844901 7.654005 6.547919 2.449458 2.452565 1.414220 1.415438 0.000000 2.231475 1.101749 2.226879 2.688531 2.198390 4.104988 3.243146 2.706259 3.464532 4.109077 4.641052 4.904129 0.000000 2.209795 2.275723 1.095216 3.445853 2.887241 3.891031 4.663601 4.024831 3.104758 5.026104 4.322294 5.151901 3.146411 0.000000 2.245369 2.258684 1.100528 2.715238 3.557137 3.266068 4.131204 4.476087 4.320223 5.765460 5.643176 6.261492 2.489362 1.856646 0.000000 2.162174 2.675823 2.662365 1.120513 4.106160 2.174276 2.176610 5.001313 4.927661 6.354969 6.294712 6.911865 2.401179 3.707280 2.428185 0.000000 3.436104 4.678926 4.218904 2.189692 5.955389 1.105126 2.820646 7.109871 6.306184 8.347464 7.672144 8.598459 4.771016 4.929676 4.055024 2.516354 0.000000 2.708591 4.204468 3.697183 2.180529 5.191474 1.104564 2.805861 6.517583 5.164851 7.586749 6.459377 7.566887 4.692891 4.115351 3.966771 3.095939 1.794328 0.000000 2.721685 3.959791 2.989757 2.195099 5.233779 1.105477 3.520182 6.469881 5.517057 7.689761 6.905080 7.881808 4.302616 3.477680 2.791985 2.524749 1.792463 1.788954 0.000000 2.727379 2.984309 3.945374 2.196731 3.691856 3.521071 1.105101 4.409660 4.323313 5.498865 5.427004 5.942757 2.777514 4.837790 4.329756 2.530241 3.836160 3.816277 4.368712 0.000000 3.437738 4.219378 4.667316 2.189526 5.211986 2.819566 1.105263 6.085689 5.716548 7.229044 6.918540 7.600593 4.031170 5.577274 4.799425 2.518876 2.632040 3.171812 3.834921 1.792365 0.000000 2.709796 3.691212 4.194884 2.180267 4.328149 2.806140 1.104546 5.394739 4.433791 6.349781 5.553639 6.423654 3.946482 4.863066 4.715766 3.097425 3.173924 2.601562 3.815965 1.787251 1.794365 0.000000 4.204156 2.730687 3.984585 5.029558 2.180714 6.451720 5.245638 1.097669 3.440183 2.177492 3.918349 3.442377 2.470627 4.422463 4.445986 4.863040 7.186517 6.862988 6.627834 4.456237 6.093849 5.721720 0.000000 2.571632 2.729933 3.053434 3.944307 2.166044 4.638628 4.293737 3.429611 1.095579 3.921252 2.189777 3.452225 3.774014 2.811397 4.151213 4.699739 5.672982 4.336909 4.842769 4.266661 5.386042 3.958002 4.334198 0.000000 6.002347 4.700899 5.881398 7.060633 3.450443 8.417375 7.072018 2.177134 3.922223 1.096110 3.440011 2.180188 4.800333 5.967931 6.570341 7.133075 9.247955 8.590614 8.632761 6.241918 8.005369 7.251539 2.503917 5.017265 0.000000 5.008320 4.711320 5.301303 6.350064 3.447423 7.137827 6.418529 3.916876 2.175442 3.438577 1.096216 2.179262 5.598438 4.894577 6.382404 7.039959 8.144501 6.758654 7.362924 6.129850 7.502940 5.978838 5.014537 2.524227 4.346614 0.000000 6.312153 5.436903 6.386778 7.584203 3.940799 8.699417 7.551686 3.443241 3.445807 2.181634 2.183614 1.095898 5.981046 6.154236 7.331786 7.999974 9.647050 8.558355 8.934070 6.927143 8.594862 7.365797 4.347907 4.360895 2.513858 2.513249 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:6,7,12,10,11,8,9,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s4;s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2309314 0.4456483 0.4429899 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= 5253 NPrTT= 26403 LenC2= 4950 LenP2D= 17020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.984777884640 -482.065600245804 -0.080822361164 -482.200684261210 -0.135084015406 -482.198855310954 0.001828950256 -482.203753242860 -0.004897931906 -482.203961445935 -0.000208203075 -482.203967358595 -0.000005912660 -482.203969356452 -0.000001997857 -482.204016899447 -0.000047542995 -482.204017016573 -0.000000117125 -482.204017003247 0.000000013325 -482.204017052095 -0.000000048848 -482.204017054239 -0.000000002145 -482.204017054369 -0.000000000129 -482.204017054384 -0.000000000016 -482.204017054384 0.000000000000 -482.204017054 16 4.796185535776e+02 -2.439450353552e+03 8.174464613959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.50D+02 6.77D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 5.25D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.99D-01 5.53D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 3.02D-05 6.68D-04. 39 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 7.67D-09 8.13D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 4.07D-13 5.74D-08. 2 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 3.06D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.496 0.145 114.723 10.670 -0.355 87.766 267.259 -1.477 231.675 27.251 -0.370 138.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056.800S Mon Mar 5 06:55:26 2018 -13.99935 -9.93307 -9.93147 -9.92326 -9.90947 -9.90084 -9.89981 -9.89929 -9.89896 -9.89327 -9.88140 -9.87990 -0.88207 -0.76873 -0.71988 -0.67710 -0.66630 -0.61566 -0.59032 -0.56659 -0.54085 -0.51555 -0.50111 -0.45971 -0.44313 -0.42038 -0.39502 -0.39066 -0.38209 -0.36997 -0.36463 -0.34796 -0.33837 -0.33468 -0.32297 -0.31158 -0.30139 -0.29535 -0.29213 -0.28436 -0.27050 -0.21939 -0.21045 -0.18711 -0.03396 -0.03080 0.06649 0.07911 0.08972 0.09292 0.09974 0.11128 0.12100 0.12496 0.13079 0.13804 0.14681 0.14878 0.15533 0.16057 0.16827 0.17913 0.18658 0.19375 0.20299 0.20477 0.21679 0.22627 0.22739 0.24202 0.24945 0.26841 0.27546 0.27766 0.28590 0.29315 0.29526 0.31525 0.33229 0.33293 0.34201 0.35037 0.36008 0.36574 0.37244 0.37555 0.38358 0.39405 0.40198 0.41163 0.41508 0.41649 0.42973 0.44204 0.45525 0.46358 0.46868 0.47701 0.50121 0.51437 0.55468 0.59130 0.59739 0.61564 0.63401 0.65449 0.67148 0.70698 0.72364 0.76891 0.81041 0.82758 0.86214 0.91249 0.91818 0.93141 0.95110 0.97000 0.97163 0.98695 1.02839 1.04911 1.06196 1.09709 1.10887 1.11957 1.13668 1.14159 1.14528 1.16923 1.18551 1.26062 1.28076 1.30559 1.34951 1.41932 1.49565 1.49815 22.31683 22.49060 22.52615 22.56203 22.57346 22.62711 22.64362 22.64933 22.68884 22.69794 22.78337 31.52823 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 N 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 -0.157270 -0.258819 -0.465951 -0.009307 0.471750 -0.695601 -0.690872 -0.418410 -0.397598 -0.232097 -0.228970 -0.244785 0.226603 0.243406 0.217063 0.168342 0.205189 0.226644 0.218504 0.225050 0.202603 0.227007 0.226942 0.269810 0.222606 0.222386 0.225774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.157270 -0.032217 -0.005482 0.159035 0.471750 -0.045265 -0.036212 -0.191468 -0.127787 -0.009491 -0.006584 -0.019011 0.00000 -3.80848677e-01 -5.00365115e-01 -1.36658965e-01 1.67495902e+02 1.44621432e-01 1.14723305e+02 1.06700819e+01 -3.55443807e-01 8.77663423e+01 -7.4529 -0.0008 -0.0007 -0.0004 6.1984 10.7504 37.8260 67.3086 76.3037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7706 67.2774 76.2686 137.5087 189.3154 204.5326 232.9927 273.1698 281.3889 348.0365 357.7087 405.5886 468.5132 485.7090 532.2590 576.6773 615.9973 689.0363 707.5079 756.9178 775.9834 836.2272 857.0066 871.8016 920.7466 921.1215 943.4998 950.7827 978.1040 983.3802 989.2360 996.0388 1025.5381 1032.2646 1073.8315 1084.7663 1090.9461 1142.7961 1147.0342 1169.7933 1175.5521 1182.4995 1205.8034 1242.1451 1311.7365 1321.2947 1334.7240 1371.8273 1376.6573 1391.8025 1397.0935 1442.9866 1457.4973 1462.9550 1466.9896 1471.2020 1486.2742 1487.4113 1591.3415 1616.6610 2853.0621 2981.2981 2984.6831 3042.2101 3052.0160 3077.7850 3082.3215 3085.1545 3091.0698 3112.1959 3123.6063 3136.7074 3149.4958 3162.1812 3163.5075 3.3493 3.7034 2.8904 3.6140 3.0243 1.0748 1.1723 3.1456 2.4572 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