Gaussian 09 GINC-KIMIK2032 CBGUSER 000052957 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2359999999999 0 1 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26320.inp" -scrdir="/scratch/" chk=000052957.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052957 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 32 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 16 3 4 11 15 15 17 16 18 12 16 23 17 18 27 10 15 17 28 29 13 19 20 14 21 22 24 25 26 18 1.4595 1.4597 1.7107 1.7355 1.7154 1.7028 1.2206 1.2195 1.4443 1.3762 1.0161 1.3961 1.378 1.0168 1.384 1.3159 1.2984 1.028 1.0282 1.524 1.095 1.0954 1.522 1.0966 1.0959 1.0945 1.0947 1.0946 1.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 15 12 12 16 17 17 18 10 9 1 1 28 7 7 7 13 13 19 12 12 12 14 14 21 13 13 13 24 24 25 1 1 2 5 5 7 2 2 8 6 6 8 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 11 15 11 15 15 17 16 23 23 18 27 27 15 17 28 29 29 13 19 20 19 20 20 14 21 22 21 22 22 24 25 26 25 26 26 2 9 9 7 18 18 8 10 10 8 16 16 119.321 108.5566 108.7849 108.4383 108.9107 101.3318 86.0641 122.9397 117.825 119.2351 125.4424 115.2017 119.3555 111.751 110.7969 116.7756 116.9213 112.5003 112.3853 107.2332 108.932 110.4849 109.6608 108.0182 112.743 109.8719 109.0113 108.8099 109.1215 107.1243 111.5538 110.0573 110.9908 107.692 108.405 108.0127 118.8663 126.3495 114.7843 129.3127 117.959 112.7223 115.85 116.6037 127.5463 131.9267 116.4708 111.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 15 15 3 3 4 4 11 11 17 17 15 15 16 16 16 23 23 23 12 12 23 23 18 18 27 27 17 17 27 27 15 10 10 9 9 7 7 7 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 10 15 15 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 28 29 28 29 28 29 2 9 2 9 2 9 1 9 8 10 13 19 20 13 19 20 5 18 5 18 2 10 2 10 6 16 6 16 17 1 2 2 8 14 21 22 14 21 22 14 21 22 24 25 26 24 25 26 24 25 26 6 8 6 8 40.7792 178.2542 -90.2491 47.2259 155.2168 -67.3083 -155.7061 24.2752 -24.1548 155.8265 90.0268 -89.992 179.9786 -0.0048 179.9326 -0.0076 -90.0055 148.3917 31.7268 90.1556 -31.4472 -148.1121 -0.0038 -179.0854 179.8329 0.7513 -179.938 -0.0055 0.2805 -179.787 0.0099 -179.0248 179.7831 0.7484 -0.0201 -179.9668 0.0151 0.0172 -179.9149 -59.0965 62.4546 179.5637 60.6327 -177.8161 -60.7071 179.5872 -58.8616 58.2474 64.0401 -176.4839 -56.9674 -58.1111 61.3649 -179.1186 -174.6827 -55.2067 64.3098 -60.0004 119.1973 119.1951 -61.6072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 7785 LenP2D= 24096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.74D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00081 0.00419 0.00465 0.00580 0.00818 0.01247 0.01379 0.01625 0.01731 0.01902 0.02053 0.02317 0.02668 0.03021 0.03531 0.03667 0.04157 0.04420 0.04522 0.04903 0.05485 0.05490 0.05609 0.08529 0.09638 0.10127 0.11227 0.11598 0.12102 0.12363 0.12988 0.13758 0.14418 0.15923 0.15985 0.16006 0.16064 0.16153 0.18335 0.18739 0.21759 0.21981 0.22265 0.22343 0.23695 0.24496 0.25045 0.25121 0.25309 0.25534 0.26081 0.27601 0.29596 0.30020 0.31555 0.32446 0.33045 0.34030 0.34138 0.34150 0.34224 0.34268 0.34291 0.34342 0.35460 0.39247 0.42784 0.43255 0.44701 0.45022 0.46496 0.47429 0.48919 0.49810 0.58522 0.61624 0.63473 0.87673 0.95037 0.95567 RFO step: Lambda=-2.72598671D-08. 1 2 3 0.00271062 0.00000317 0.00000000 0.00000233 0.00000010 0.00000010 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 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 3.05682 3.06879 3.44462 3.58194 3.42550 3.51850 2.41208 2.36989 2.78491 2.56797 1.94032 2.60796 2.64705 1.95993 2.65523 2.48252 2.53555 1.94980 1.95074 2.92535 2.09233 2.08537 2.91774 2.09080 2.09275 2.09022 2.08677 2.09114 2.93125 2.14837 1.94062 1.90203 1.84850 1.84397 1.73364 1.43846 2.15713 2.10086 2.02463 2.23931 2.10853 1.93533 1.97279 1.95411 1.92762 1.90437 2.00420 1.96927 1.89253 1.86502 1.91691 1.92767 1.89005 1.98388 1.90083 1.87361 1.92300 1.91421 1.86393 1.95013 1.93400 1.94179 1.86965 1.88683 1.87824 2.09784 2.13495 2.05029 2.21822 2.09729 1.96767 2.08132 2.00913 2.19273 2.23916 2.15441 1.88961 -0.34875 1.86996 -2.72252 -0.50381 1.65236 -2.41211 -2.45309 0.70450 -0.11253 3.04507 1.79940 -1.32619 -3.12850 -0.00215 -3.13791 0.00146 -1.89572 2.26005 0.22620 1.20838 -0.91903 -2.95289 -0.02952 3.11381 -3.13512 0.00821 3.12930 -0.00981 -0.01796 3.12612 -0.00294 3.13522 -3.13933 -0.00117 -0.00109 3.12838 0.00238 -0.00058 3.13862 -1.08576 1.06534 3.07733 1.02785 -3.10424 -1.09224 3.11135 -1.02073 0.99126 1.10772 -3.09191 -1.00301 -1.03122 1.05234 3.14124 -3.07817 -0.99461 1.09429 3.12963 -0.00873 -0.01357 3.13125 0.00003 0.00005 -0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00024 -0.00026 -0.00036 -0.00001 -0.00011 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00015 0.00006 0.00011 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00009 -0.00019 0.00006 0.00025 -0.00006 0.00005 0.00005 0.00000 -0.00007 0.00008 0.00003 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00034 -0.00012 -0.00006 0.00008 -0.00004 -0.00002 0.00009 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00008 0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00001 0.00000 -0.00001 0.00011 -0.00004 -0.00007 0.00001 0.00005 -0.00005 0.00017 0.00026 0.00022 0.00031 0.00019 0.00028 0.00044 0.00050 0.00032 0.00039 0.00060 0.00066 0.00011 0.00005 -0.00008 -0.00001 -0.00207 -0.00206 -0.00203 -0.00197 -0.00196 -0.00192 -0.00012 -0.00009 -0.00022 -0.00019 -0.00160 -0.00167 -0.00127 -0.00134 -0.00012 0.00005 -0.00042 -0.00025 0.00007 -0.00014 -0.00008 -0.00003 0.00004 -0.00019 -0.00015 -0.00016 -0.00015 -0.00010 -0.00012 -0.00016 -0.00012 -0.00013 0.00050 0.00047 0.00047 0.00046 0.00044 0.00043 0.00048 0.00046 0.00046 0.00031 0.00015 0.00029 0.00013 0.00001 0.00003 -0.00019 -0.00007 0.00004 -0.00007 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00004 -0.00006 -0.00007 0.00014 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00015 0.00004 0.00018 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00040 0.00077 0.00038 0.00074 0.00042 0.00078 0.00040 0.00041 0.00041 0.00041 0.00038 0.00038 -0.00005 -0.00005 0.00009 0.00001 -0.00089 -0.00089 -0.00087 -0.00088 -0.00088 -0.00086 0.00003 0.00005 0.00002 0.00004 -0.00040 -0.00031 -0.00047 -0.00038 0.00003 -0.00014 0.00009 -0.00008 -0.00007 0.00008 0.00008 0.00003 -0.00005 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 0.00009 0.00013 0.00014 0.00012 0.00011 0.00011 0.00009 0.00012 0.00012 0.00010 -0.00017 -0.00002 -0.00020 -0.00004 0.00005 0.00027 -0.00045 -0.00043 0.00003 -0.00018 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00005 0.00012 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00021 0.00001 0.00019 -0.00012 0.00019 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00014 0.00038 0.00006 -0.00007 0.00009 -0.00007 -0.00002 0.00012 -0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00010 0.00000 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00001 0.00004 -0.00005 0.00008 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00057 0.00103 0.00060 0.00105 0.00061 0.00106 0.00084 0.00091 0.00073 0.00080 0.00098 0.00104 0.00006 0.00000 0.00001 -0.00001 -0.00296 -0.00295 -0.00290 -0.00284 -0.00283 -0.00278 -0.00009 -0.00004 -0.00020 -0.00015 -0.00200 -0.00198 -0.00174 -0.00173 -0.00010 -0.00010 -0.00033 -0.00033 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00014 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00009 -0.00004 -0.00004 0.00063 0.00061 0.00059 0.00057 0.00055 0.00053 0.00060 0.00058 0.00056 0.00014 0.00014 0.00009 0.00009 3.05687 3.06906 3.44417 3.58150 3.42553 3.51832 2.41208 2.36988 2.78493 2.56797 1.94031 2.60795 2.64707 1.95993 2.65510 2.48258 2.53567 1.94978 1.95071 2.92530 2.09236 2.08536 2.91774 2.09080 2.09275 2.09024 2.08677 2.09114 2.93125 2.14836 1.94041 1.90204 1.84870 1.84385 1.73383 1.43851 2.15716 2.10078 2.02468 2.23935 2.10851 1.93531 1.97283 1.95410 1.92776 1.90476 2.00426 1.96920 1.89262 1.86496 1.91689 1.92779 1.89000 1.98392 1.90086 1.87359 1.92300 1.91417 1.86393 1.95022 1.93400 1.94177 1.86958 1.88682 1.87824 2.09783 2.13504 2.05021 2.21823 2.09733 1.96763 2.08141 2.00912 2.19266 2.23915 2.15442 1.88961 -0.34818 1.87099 -2.72192 -0.50276 1.65297 -2.41105 -2.45225 0.70541 -0.11179 3.04587 1.80038 -1.32515 -3.12844 -0.00215 -3.13790 0.00145 -1.89868 2.25710 0.22330 1.20554 -0.92187 -2.95567 -0.02961 3.11378 -3.13532 0.00807 3.12730 -0.01179 -0.01970 3.12439 -0.00304 3.13512 -3.13966 -0.00150 -0.00109 3.12832 0.00238 -0.00057 3.13861 -1.08590 1.06525 3.07724 1.02776 -3.10428 -1.09229 3.11126 -1.02078 0.99121 1.10835 -3.09130 -1.00242 -1.03065 1.05289 -3.14142 -3.07757 -0.99403 1.09485 3.12977 -0.00860 -0.01348 3.13134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.009220 0.002711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.396507e-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 1 1 1 1 2 2 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 16 3 4 11 15 15 17 16 18 12 16 23 17 18 27 10 15 17 28 29 13 19 20 14 21 22 24 25 26 18 1.6176 1.6239 1.8228 1.8955 1.8127 1.8619 1.2764 1.2541 1.4737 1.3589 1.0268 1.3801 1.4008 1.0371 1.4051 1.3137 1.3418 1.0318 1.0323 1.548 1.1072 1.1035 1.544 1.1064 1.1074 1.1061 1.1043 1.1066 1.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 11 15 12 12 16 17 17 18 10 9 1 1 28 7 7 7 13 13 19 12 12 12 14 14 21 13 13 13 24 24 25 1 1 2 5 5 7 2 2 8 6 6 8 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 11 15 11 15 15 17 16 23 23 18 27 27 15 17 28 29 29 13 19 20 19 20 20 14 21 22 21 22 22 24 25 26 25 26 26 2 9 9 7 18 18 8 10 10 8 16 16 123.0928 111.1892 108.9783 105.9114 105.6516 99.33 82.4177 123.5942 120.3706 116.003 128.3033 120.8099 110.8862 113.0323 111.962 110.4447 109.1126 114.8324 112.831 108.434 106.858 109.8309 110.4475 108.2918 113.6681 108.9094 107.3498 110.1798 109.6762 106.7954 111.734 110.8103 111.2562 107.1231 108.1075 107.6155 120.1975 122.3235 117.473 127.0947 120.1659 112.7394 119.251 115.1148 125.6341 128.2945 123.4384 108.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 15 15 3 3 4 4 11 11 17 17 15 15 16 16 16 23 23 23 12 12 23 23 18 18 27 27 17 17 27 27 15 10 10 9 9 7 7 7 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 5 5 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 10 15 15 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 28 29 28 29 28 29 2 9 2 9 2 9 1 9 8 10 13 19 20 13 19 20 5 18 5 18 2 10 2 10 6 16 6 16 17 1 2 2 8 14 21 22 14 21 22 14 21 22 24 25 26 24 25 26 24 25 26 6 8 6 -19.9818 107.141 -155.989 -28.8662 94.6735 -138.2038 -140.5519 40.365 -6.4474 174.4695 103.0982 -75.985 -179.2501 -0.1234 -179.7888 0.0834 -108.6166 129.4916 12.96 69.2351 -52.6567 -169.1882 -1.6913 178.4084 -179.6292 0.4706 179.2957 -0.5619 -1.0289 179.1135 -0.1685 179.6348 -179.8702 -0.0669 -0.0625 179.2431 0.1363 -0.0333 179.8295 -62.2095 61.0396 176.3182 58.8913 -177.8596 -62.581 178.2671 -58.4837 56.7949 63.4676 -177.1532 -57.4684 -59.0845 60.2947 -180.0204 -176.366 -56.9868 62.698 179.3147 -0.5003 -0.7773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2359999999999 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971324 0.000000 1.459488 4.141544 0.000000 1.459665 3.098272 2.519369 0.000000 8.539628 5.808999 9.294790 8.783075 0.000000 6.856172 4.681670 7.388235 7.523537 2.831287 0.000000 7.992079 5.146565 8.995312 8.223200 2.347849 3.283719 0.000000 5.349102 2.630928 6.237722 5.688644 3.286610 2.373070 2.854500 0.000000 2.729541 2.562535 3.045486 3.825079 6.529216 4.380791 6.276063 3.568779 0.000000 3.919700 2.562308 4.396066 4.788769 5.203135 3.007264 5.046540 2.417505 1.383970 0.000000 1.710689 3.671648 2.577924 2.576164 9.201415 7.384352 8.257493 5.918330 3.473812 4.569906 0.000000 9.274914 6.373031 10.339981 9.389066 2.947047 4.590534 1.444254 4.222597 7.692209 6.481093 9.499992 0.000000 9.397085 6.440813 10.552375 9.272913 3.622361 5.579418 2.466726 4.669002 8.167548 7.067378 9.706526 1.523959 0.000000 8.645938 5.784446 9.915191 8.408202 4.604679 6.020252 2.986044 4.579395 7.799302 6.880697 8.822771 2.536208 1.522002 0.000000 1.735455 1.715394 2.602530 2.604688 6.869794 5.124515 6.401694 3.690584 1.315874 2.235312 2.665512 7.740138 7.993826 7.415748 0.000000 7.729155 4.957258 8.573576 8.021805 1.220609 2.316252 1.376222 2.380688 5.768887 4.450027 8.233372 2.478187 3.318014 3.995116 6.056771 0.000000 4.036718 1.702789 4.862080 4.554520 4.573074 3.011191 4.180170 1.396133 2.208436 1.298383 4.680835 5.563060 5.970330 5.680723 2.332613 3.729944 0.000000 6.498600 3.959669 7.235451 6.967595 2.335364 1.219454 2.395002 1.377973 4.339674 2.987890 7.035113 3.774279 4.570307 4.891768 4.779495 1.499332 2.465604 0.000000 9.648969 6.832320 10.752195 9.814747 3.897935 5.132119 2.054771 4.817685 8.109943 6.940199 9.684686 1.095046 2.165551 2.799685 8.155329 3.289488 6.066881 4.402725 0.000000 10.015191 7.123471 10.996758 10.174669 2.663464 4.681387 2.076646 4.773206 8.247519 6.960851 10.327592 1.095439 2.155407 3.476392 8.416385 2.619935 6.149466 4.057234 1.772343 0.000000 9.242890 6.278118 10.338985 9.058004 3.183316 5.432713 2.749462 4.494792 8.006811 6.904967 9.742943 2.158929 1.096558 2.143635 7.833607 3.150309 5.802224 4.407946 3.070508 2.481700 0.000000 10.460896 7.512417 11.634283 10.298598 4.399687 6.530414 3.396152 5.756799 9.259213 8.150341 10.734166 2.147459 1.095913 2.147157 9.079387 4.251753 7.064031 5.584389 2.492446 2.464363 1.763846 0.000000 7.411837 4.656864 8.468162 7.694301 3.217567 3.390771 1.016052 2.651934 5.806031 4.670449 7.510154 2.118526 3.007391 3.048922 5.875628 2.071764 3.798309 2.501377 2.308365 2.938196 3.446938 3.942722 0.000000 7.555824 4.692031 8.822474 7.334253 4.346279 5.379643 2.726914 3.664900 6.758346 5.900821 7.775867 2.841745 2.176797 1.094517 6.332343 3.585071 4.669037 4.199983 3.221116 3.830692 2.486976 3.069201 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3.501938 2.827028 8.998973 7.371872 7.836453 5.728760 3.901984 4.771701 1.028157 8.996666 9.141855 8.156453 2.978033 7.971001 4.641181 6.896055 9.116036 9.887989 9.254623 10.133248 7.036759 7.142414 8.590497 8.203753 5.801143 1.709658 0.000000 0.7695297 0.1396216 0.1242430 -18.76630 -14.10807 -14.09262 -14.07821 -14.06036 -14.04155 -10.05099 -10.04256 -10.02597 -10.01568 -9.95472 -9.91645 -9.91034 -7.97043 -7.79770 -5.98963 -5.98776 -5.98664 -5.81862 -5.81409 -5.80895 -1.11756 -1.04244 -1.02470 -0.99007 -0.98942 -0.94111 -0.89189 -0.86905 -0.84045 -0.82030 -0.74563 -0.71463 -0.69518 -0.65323 -0.61551 -0.59866 -0.57985 -0.56228 -0.55292 -0.54212 -0.50773 -0.50443 -0.47858 -0.47316 -0.46464 -0.44046 -0.43618 -0.42659 -0.41891 -0.41840 -0.39830 -0.38851 -0.38262 -0.37750 -0.34768 -0.33620 -0.33284 -0.32891 -0.32415 -0.32123 -0.31880 -0.29603 -0.29052 -0.28198 -0.27377 -0.27250 -0.25629 -0.25299 -0.25053 -0.21846 -0.12786 -0.08860 -0.07162 -0.04800 -0.03673 -0.01652 -0.00025 0.00554 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31.39562 31.42371 31.43837 31.48540 41.48149 41.49249 41.49376 41.53660 191.55723 191.73255 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 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 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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|28 H 1S|2S|29 H 1S|2S 0.74090 1.22758 0.97484 1.00642 1.15746 0.37907 1.79981 1.80088 1.79795 0.20801 0.20701 0.20874 0.74833 0.76654 0.72353 0.39643 0.26753 0.42159 0.74106 1.22732 0.97796 1.00629 1.10093 0.81317 1.79285 1.80009 1.80540 0.21068 0.20878 0.20877 0.64091 0.74440 0.80132 0.25432 0.46107 0.76463 1.13262 0.85896 0.96574 1.03158 1.09007 1.07873 1.21422 0.35980 0.34828 0.43503 1.13258 0.85901 0.96055 1.01643 1.22641 1.04356 1.12462 0.46745 0.33424 0.36919 1.13248 0.85919 0.97726 0.84019 1.22055 1.12462 1.05231 0.34420 0.34298 0.27680 1.13253 0.85910 0.98545 0.84025 1.33764 1.05365 0.98854 0.40243 0.18236 0.32478 1.15915 0.83117 0.82840 0.67466 0.99850 1.06427 1.06216 0.18496 0.28690 0.26233 1.15911 0.83110 0.82835 0.70859 0.95912 1.01795 1.16612 0.10602 0.16493 0.44325 1.16003 0.82998 0.91481 0.78492 0.94758 1.02814 0.86051 0.03322 0.11641 0.22861 1.15994 0.83002 0.91154 0.75244 0.85078 1.10557 0.91436 0.00068 0.19303 0.24764 1.15927 0.83119 0.82649 0.80488 1.00289 1.12973 0.97225 0.32201 0.43387 0.29715 1.17426 0.81427 0.73543 0.60731 0.80474 0.91625 0.94345 0.09221 0.11789 0.18043 1.17425 0.81429 0.72870 0.58529 0.90913 0.86605 0.90644 0.15302 0.05561 0.16456 1.17422 0.81437 0.72691 0.66615 0.89562 0.90400 0.92421 0.17314 0.18097 0.22616 1.17425 0.81385 0.78685 0.55207 0.89665 0.88131 0.91102 0.02915 0.15162 0.26344 1.17439 0.81397 0.78909 0.24736 0.91294 0.81587 0.82306 0.14061 0.13518 0.09319 1.17433 0.81403 0.79506 0.35771 0.88793 0.88293 0.86204 -0.06701 0.17324 0.23064 1.17439 0.81398 0.79262 0.24732 0.91590 0.86915 0.76348 0.13356 0.06602 0.14487 0.51882 0.26077 0.51345 0.21937 0.51639 0.24550 0.51656 0.26081 0.49806 0.17956 0.51803 0.29539 0.51383 0.24456 0.51502 0.26925 0.49014 0.16062 0.47772 0.14899 0.48397 0.17986 4.0959 9.4722 -4.4244 11.2283 -130.5964 -136.0709 -119.2794 5.5776 6.5150 -8.3076 -1.9475 -7.4220 9.3695 5.5776 6.5150 -8.3076 226.9946 -24.9383 -12.7915 38.0296 95.5028 -127.9110 31.9239 -12.0249 -14.4246 46.1264 -8901.8175 -1620.6510 -373.3535 -49.5717 358.4874 96.3798 -35.8109 9.6008 -19.1521 -1792.5492 -1514.2430 -308.2468 -144.0278 69.0532 12.0348 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 0 282.2359999999999 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214829 0.000000 1.617599 4.427925 0.000000 1.623936 3.250122 2.849970 0.000000 8.057384 4.929610 9.045578 8.136703 0.000000 7.049850 4.875847 7.582421 7.836268 3.596921 0.000000 9.185176 6.391058 9.927951 9.621796 2.359703 2.775233 0.000000 5.632642 2.807577 6.520752 6.019897 2.641374 2.390002 3.605788 0.000000 2.825159 2.684926 3.277763 4.043609 6.246907 4.391330 6.823305 3.607676 0.000000 4.081245 2.718030 4.630344 5.053705 5.036412 3.002309 5.430975 2.421272 1.405086 0.000000 1.822815 4.073597 2.840917 2.753701 8.638908 7.501691 9.674409 6.245685 3.445646 4.637346 0.000000 10.517304 7.591683 11.316496 10.839754 2.951803 4.242198 1.473713 4.887607 8.249810 6.868851 11.002479 0.000000 11.320738 8.451611 12.195691 11.685081 3.935228 4.996051 2.517660 5.781459 9.026043 7.653165 11.583671 1.548028 0.000000 11.725427 9.093808 12.481670 12.282113 5.026013 5.017378 3.091821 6.359210 9.231616 7.855086 11.892948 2.588307 1.544002 0.000000 1.895480 1.812696 2.864217 2.809074 6.292543 5.177749 7.298596 3.779180 1.313696 2.268138 2.834746 8.647927 9.462841 9.856061 0.000000 8.026339 5.109581 8.868446 8.355622 1.276419 2.474401 1.358910 2.393800 5.855629 4.517592 8.564078 2.496922 3.512234 4.276226 6.166127 0.000000 4.299933 1.861912 5.163467 4.853860 3.989933 3.034934 4.885931 1.380073 2.277001 1.341756 4.960210 6.226856 7.075723 7.529681 2.421135 3.748801 0.000000 6.784027 4.170371 7.518389 7.328406 2.454617 1.254089 2.425335 1.400760 4.408477 3.030045 7.312184 3.841741 4.724024 5.125603 4.891010 1.551149 2.502630 0.000000 11.151618 8.291604 11.836223 11.515829 3.778208 4.679130 2.104684 5.568770 8.810652 7.422565 11.737654 1.107216 2.187523 2.834052 9.274921 3.245196 6.869748 4.449338 0.000000 10.459544 7.393914 11.342833 10.616707 2.502438 4.755357 2.081551 4.868839 8.403056 7.072609 11.010480 1.103528 2.192658 3.537184 8.637966 2.558692 6.246820 4.082340 1.791834 0.000000 10.869190 7.993924 11.852787 11.181504 3.662724 4.983276 2.775995 5.470786 8.700746 7.378079 11.012803 2.175000 1.106403 2.187847 9.056757 3.409729 6.732040 4.577473 3.093171 2.507377 0.000000 12.280869 9.329866 13.184366 12.564806 4.609005 6.049160 3.439581 6.710028 10.052207 8.683536 12.571837 2.155286 1.107437 2.182157 10.434027 4.388752 8.038906 5.714594 2.503643 2.472675 1.777256 0.000000 9.185406 6.624895 9.806216 9.787606 3.227705 2.308193 1.026772 3.825952 6.642329 5.238098 9.633668 2.180867 2.941156 2.982932 7.290725 2.030846 4.948013 2.461599 2.499732 3.014532 3.295979 3.932343 0.000000 10.916127 8.447016 11.625830 11.573576 4.857915 4.189867 2.836346 5.742331 8.356799 7.000594 11.029766 2.897442 2.207305 1.106098 9.059621 3.925119 6.804999 4.471287 3.251598 3.901785 2.547779 3.113526 2.455429 0.000000 12.454040 9.860778 13.258680 13.014093 5.856870 5.902714 4.105306 7.197959 9.991801 8.645419 12.491685 3.541362 2.194273 1.104270 10.612737 5.194516 8.335547 6.018626 3.829973 4.368879 2.540601 2.512446 4.015397 1.778231 0.000000 12.297243 9.694534 12.951285 12.889652 5.577118 5.380721 3.448790 6.903657 9.729037 8.336889 12.570148 2.844061 2.201661 1.106584 10.410116 4.766899 8.071771 5.597361 2.640977 3.846932 3.114205 2.556916 3.217234 1.791317 1.784248 0.000000 6.029520 2.915021 7.052611 6.148276 2.028879 3.210276 3.662591 1.037149 4.380567 3.343290 6.673222 4.726351 5.647509 6.459695 4.286535 2.312305 2.108677 2.018338 5.477042 4.480773 5.270720 6.470458 4.141355 5.992959 7.278306 7.042904 0.000000 2.387708 4.787626 2.851315 3.611190 9.183817 7.656907 10.003149 6.697152 3.563476 4.813187 1.031788 11.377361 11.925295 12.107850 3.306124 8.978155 5.385892 7.633906 12.075897 11.477217 11.390014 12.949697 9.859052 11.187371 12.691949 12.755747 7.245696 0.000000 2.370756 4.625741 3.410429 2.741102 9.253783 8.393302 10.443764 6.980634 4.412222 5.564807 1.032287 11.726515 12.285952 12.663029 3.641640 9.287069 5.744174 8.116036 12.499600 11.669518 11.662067 13.244588 10.466084 11.830483 13.235105 13.378220 7.298292 1.739200 0.000000 1.1958753 0.1032050 0.0993133 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 7258 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1641.81471911441 -1639.70793150897 2.106787605443 -1641.28271832831 -1.574786819346 -1640.60456528167 0.678153046648 -1642.57115184394 -1.966586562274 -1642.55538084559 0.015770998347 -1642.60140765085 -0.046026805261 -1642.61369227523 -0.012284624372 -1642.61398168840 -0.000289413173 -1642.61406471196 -0.000083023559 -1642.61408492858 -0.000020216625 -1642.61410342639 -0.000018497804 -1642.61409926044 0.000004165949 -1642.61410402972 -0.000004769282 -1642.61410407564 -0.000000045923 -1642.61410411696 -0.000000041316 -1642.61410412847 -0.000000011508 -1642.61410412924 -0.000000000779 -1642.61410412932 -0.000000000080 -1642.61410412931 0.000000000018 -1642.61410412932 -0.000000000017 -1642.61410413 21 1.639500454824e+03 -7.091868220075e+03 2.199011980081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61144044e+00 3.72666204e+00 -1.74070553e+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 16 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030212693 -0.010028699 -0.087724085 0.002794018 0.079651980 0.022047484 -0.108531393 -0.111920319 0.023457573 0.017072261 0.131105554 0.104788475 0.046470617 -0.017769662 0.038675088 -0.028650072 -0.044464051 -0.012177702 -0.002335869 -0.002441052 0.002094423 -0.032437657 -0.000729966 -0.004819075 -0.015362532 -0.013790035 -0.005882200 -0.012198841 -0.042914064 -0.010651086 -0.004582333 0.017046267 -0.043602450 0.012539952 0.001432365 -0.001410506 0.000837302 0.003854861 0.003890482 0.000902353 0.005169855 0.000730354 0.019943538 -0.028419086 -0.008111998 -0.026428066 0.025994105 -0.027140343 0.055970458 -0.000602141 0.002684701 0.030658268 0.016024648 0.001650151 0.004593275 0.002865035 -0.006191775 0.003000773 -0.005217802 0.001089510 0.001276895 -0.004142647 0.005666621 0.007074117 0.001082710 0.000249475 -0.003337362 -0.001600979 -0.004103149 -0.007951142 -0.001612099 0.000439401 -0.001185548 0.005887881 0.002739383 -0.000023612 0.003642486 -0.007287152 0.008075134 0.002029379 0.003414503 0.000582575 -0.007277500 0.002509350 0.001020198 -0.002857025 0.002974546 0.131105554 0.032192650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1642.73274810343 -1642.73279789911 -0.000049795679 -1642.73279596992 0.000001929187 -1642.73279836730 -0.000002397373 -1642.73284469522 -0.000046327921 -1642.73284288572 0.000001809495 -1642.73284498173 -0.000002096003 -1642.73284487493 0.000000106792 -1642.73284502015 -0.000000145214 -1642.73284502592 -0.000000005773 -1642.73284502635 -0.000000000427 -1642.73284502642 -0.000000000072 -1642.73284502643 -0.000000000008 -1642.73284503 13 1.637026897406e+03 -6.914416221127e+03 2.112835893363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -88.339919 -88.174650 -18.794396 -18.792495 -18.789891 -18.778078 -14.095082 -14.082921 -14.071660 -14.064551 -14.051826 -10.054333 -10.048076 -10.039460 -10.018983 -9.958643 -9.919772 -9.904621 -7.930008 -7.774892 -5.949344 -5.948422 -5.947690 -5.796284 -5.793129 -5.786096 -1.014940 -1.009584 -0.994133 -0.980454 -0.919661 -0.909640 -0.882763 -0.842696 -0.801504 -0.778125 -0.735087 -0.683956 -0.674863 -0.650051 -0.595545 -0.585919 -0.553103 -0.540491 -0.534730 -0.511363 -0.500675 -0.476687 -0.461512 -0.451577 -0.445638 -0.426924 -0.423958 -0.419891 -0.413003 -0.409060 -0.406785 -0.384373 -0.380774 -0.365560 -0.335601 -0.327575 -0.326440 -0.316798 -0.313574 -0.298667 -0.293495 -0.288812 -0.272850 -0.267353 -0.266691 -0.259652 -0.256396 -0.252794 -0.248092 -0.231844 -0.132593 -0.114293 -0.101868 -0.077223 -0.061131 -0.053113 -0.033459 -0.003613 0.011506 0.032826 0.042370 0.045177 0.069656 0.078417 0.093545 0.096335 0.105576 0.108264 0.127939 0.131074 0.137846 0.147056 0.155843 0.166206 0.175860 0.178537 0.184977 0.201164 0.210345 0.222969 0.244100 0.247718 0.256430 0.258207 0.271573 0.274458 0.284230 0.288286 0.301207 0.310199 0.318888 0.328053 0.334782 0.342515 0.356723 0.376163 0.381258 0.396740 0.409791 0.412306 0.416731 0.417947 0.428486 0.440010 0.447780 0.450963 0.458253 0.475337 0.486040 0.494639 0.505931 0.515560 0.519027 0.526379 0.549104 0.552113 0.564263 0.573830 0.589583 0.602766 0.616253 0.629630 0.634238 0.663359 0.680538 0.703537 0.712145 0.734626 0.742830 0.756422 0.762424 0.781869 0.789856 0.801888 0.822468 0.833770 0.844099 0.854624 0.867065 0.874071 0.890423 0.900547 0.910022 0.934958 0.940159 0.951773 0.968688 1.021934 1.031544 1.042416 1.054705 1.076495 1.086620 1.092438 1.117256 1.154899 1.217621 1.262936 1.288638 1.361523 1.371878 1.414770 1.449434 1.470939 1.601298 1.679074 5.000508 5.024419 5.034405 5.037932 5.062576 5.142651 7.294741 7.407192 22.313178 22.371102 22.396331 22.477942 22.510943 22.580303 22.624007 31.351263 31.392832 31.431106 31.452597 31.479487 41.398914 41.407536 41.490998 41.520243 191.533540 191.665505 121.098495 121.095953 29.116867 29.118540 29.118868 29.117823 22.043988 22.046865 22.046841 22.045250 22.047463 15.956447 15.955759 15.956350 15.952093 15.958781 15.958655 15.957780 18.408706 18.393833 17.471485 17.476797 17.478094 17.456997 17.460633 17.472440 2.306065 2.500730 2.121903 2.604773 2.116366 2.851138 2.159524 2.110453 2.151387 2.261189 1.475409 2.076999 2.308356 1.633107 1.962618 1.624202 1.500434 1.591631 1.939248 1.713225 1.459118 2.168689 1.546435 1.591937 1.616028 1.969651 1.799980 1.648637 2.284823 1.909023 1.401571 1.234456 2.239733 1.426363 1.662493 1.430097 1.271584 1.085225 1.931571 1.829178 2.063292 2.226181 2.154971 2.274377 2.086164 2.176326 2.212503 2.036126 2.052617 2.503739 2.121602 3.391290 2.246914 2.241053 2.966374 2.431336 2.706556 2.879117 2.435151 2.553895 1.783259 1.307943 1.574822 1.414038 1.116459 1.449714 1.663810 1.450022 1.275167 2.655780 1.490281 1.618486 1.427241 1.635132 1.080254 1.626530 1.138508 1.959495 2.134039 1.249619 1.876262 1.398271 1.864851 1.473651 1.502986 1.393685 1.684440 1.768460 2.079427 1.776410 2.112660 2.348463 1.704016 2.069337 2.152225 2.434963 2.141214 2.138956 2.470648 2.127593 1.890485 1.991302 2.525138 2.172082 2.636466 2.642555 2.555799 3.113123 2.114221 2.388112 2.453364 2.675698 2.374821 2.993860 1.919208 2.336070 2.281717 2.216810 2.296600 2.190698 2.215223 2.407338 2.177642 2.192715 2.504575 2.723597 2.662913 2.585549 2.554594 2.524446 2.542854 2.712851 2.637002 2.640559 2.816953 2.927529 2.746148 2.883951 2.739973 2.737921 2.853868 3.034460 2.792441 2.840114 3.024163 2.962280 2.857224 2.699735 2.712325 2.755863 2.726155 2.809810 3.106235 2.838650 2.813043 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H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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|28 H 1S|2S|29 H 1S|2S 0.74105 1.22736 0.97795 1.00493 1.14701 0.58616 1.79689 1.79562 1.79771 0.20978 0.20962 0.20733 0.69155 0.67978 0.72532 0.50739 0.43864 0.25593 0.74115 1.22718 0.97983 1.00554 1.11154 0.85148 1.79062 1.80625 1.79599 0.21163 0.20927 0.21017 0.60290 0.80223 0.68039 0.30885 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AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052957 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H11N5O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2359999999999 0 1 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27668.inp" -scrdir="/scratch/" chk=000052957-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 000052957 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 32 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000131 0.000041 0.092726 0.031278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.160844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.8205550588 218 500 218 76 76 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 29 29 29 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 0 282.2359999999999 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214829 0.000000 1.617600 4.427926 0.000000 1.623936 3.250122 2.849970 0.000000 8.057384 4.929610 9.045579 8.136703 0.000000 7.049850 4.875847 7.582421 7.836268 3.596921 0.000000 9.185175 6.391057 9.927951 9.621796 2.359703 2.775232 0.000000 5.632642 2.807578 6.520753 6.019898 2.641374 2.390002 3.605788 0.000000 2.825160 2.684926 3.277763 4.043610 6.246907 4.391331 6.823304 3.607676 0.000000 4.081246 2.718030 4.630345 5.053705 5.036412 3.002309 5.430975 2.421273 1.405087 0.000000 1.822815 4.073597 2.840917 2.753701 8.638908 7.501691 9.674409 6.245685 3.445647 4.637347 0.000000 10.517304 7.591682 11.316497 10.839754 2.951803 4.242198 1.473714 4.887607 8.249810 6.868850 11.002479 0.000000 11.320738 8.451611 12.195691 11.685081 3.935228 4.996051 2.517661 5.781458 9.026043 7.653164 11.583671 1.548029 0.000000 11.725427 9.093807 12.481670 12.282112 5.026013 5.017378 3.091821 6.359210 9.231616 7.855085 11.892948 2.588308 1.544001 0.000000 1.895480 1.812696 2.864217 2.809074 6.292543 5.177749 7.298595 3.779180 1.313696 2.268138 2.834746 8.647927 9.462840 9.856061 0.000000 8.026338 5.109580 8.868446 8.355621 1.276419 2.474400 1.358910 2.393799 5.855628 4.517592 8.564078 2.496923 3.512235 4.276226 6.166127 0.000000 4.299932 1.861912 5.163467 4.853860 3.989933 3.034934 4.885931 1.380073 2.277002 1.341756 4.960210 6.226856 7.075722 7.529681 2.421135 3.748800 0.000000 6.784028 4.170371 7.518390 7.328406 2.454617 1.254089 2.425335 1.400760 4.408477 3.030045 7.312185 3.841741 4.724023 5.125603 4.891010 1.551149 2.502630 0.000000 11.151619 8.291604 11.836224 11.515829 3.778208 4.679131 2.104685 5.568770 8.810652 7.422565 11.737655 1.107216 2.187523 2.834051 9.274922 3.245197 6.869749 4.449338 0.000000 10.459544 7.393914 11.342834 10.616707 2.502438 4.755357 2.081551 4.868839 8.403056 7.072609 11.010481 1.103527 2.192658 3.537184 8.637966 2.558692 6.246820 4.082340 1.791834 0.000000 10.869191 7.993924 11.852788 11.181505 3.662724 4.983277 2.775995 5.470786 8.700746 7.378079 11.012804 2.175001 1.106402 2.187846 9.056757 3.409730 6.732040 4.577473 3.093171 2.507377 0.000000 12.280869 9.329866 13.184366 12.564806 4.609005 6.049160 3.439581 6.710027 10.052207 8.683535 12.571837 2.155286 1.107437 2.182156 10.434027 4.388752 8.038906 5.714594 2.503642 2.472675 1.777256 0.000000 9.185406 6.624895 9.806217 9.787606 3.227705 2.308193 1.026772 3.825952 6.642330 5.238098 9.633669 2.180867 2.941155 2.982932 7.290725 2.030846 4.948013 2.461599 2.499732 3.014531 3.295978 3.932342 0.000000 10.916127 8.447016 11.625831 11.573576 4.857915 4.189867 2.836346 5.742331 8.356799 7.000594 11.029766 2.897443 2.207305 1.106098 9.059621 3.925119 6.804999 4.471287 3.251598 3.901785 2.547779 3.113525 2.455430 0.000000 12.454040 9.860778 13.258680 13.014092 5.856870 5.902714 4.105307 7.197959 9.991800 8.645419 12.491686 3.541363 2.194273 1.104270 10.612737 5.194517 8.335547 6.018626 3.829973 4.368879 2.540600 2.512446 4.015397 1.778231 0.000000 12.297243 9.694534 12.951286 12.889651 5.577117 5.380720 3.448791 6.903657 9.729037 8.336888 12.570149 2.844062 2.201661 1.106584 10.410116 4.766899 8.071771 5.597361 2.640977 3.846931 3.114204 2.556915 3.217234 1.791317 1.784249 0.000000 6.029519 2.915021 7.052611 6.148276 2.028879 3.210276 3.662590 1.037149 4.380567 3.343290 6.673222 4.726350 5.647509 6.459695 4.286534 2.312305 2.108677 2.018338 5.477042 4.480773 5.270720 6.470458 4.141355 5.992959 7.278306 7.042904 0.000000 2.387708 4.787626 2.851315 3.611190 9.183817 7.656907 10.003149 6.697152 3.563476 4.813187 1.031788 11.377361 11.925295 12.107850 3.306124 8.978154 5.385892 7.633906 12.075897 11.477217 11.390015 12.949697 9.859053 11.187371 12.691949 12.755747 7.245696 0.000000 2.370756 4.625741 3.410429 2.741102 9.253783 8.393303 10.443763 6.980634 4.412222 5.564807 1.032287 11.726514 12.285951 12.663029 3.641640 9.287069 5.744174 8.116036 12.499601 11.669518 11.662067 13.244588 10.466084 11.830484 13.235105 13.378220 7.298291 1.739199 0.000000 C7H11N5O4S2 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 0 282.2359999999999 AuxInfo=1/0/N:14,13,12,16,18,17,15,11,7,8,10,9,5,6,3,4,2,1/E:(15,16)/CRV:4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1,15.1,16.1/rA:29SSO1O1O1O1NNN2N2NCCCC3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s7;s12;s13;s1s2s9;s5s7;s2s8s10;s6s8s16;s12;s12;s13;s13;s7;s14;s14;s14;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1958752 0.1032050 0.0993133 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= 9591 NPrTT= 47995 LenC2= 7258 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1641.93648865172 -1639.52599376074 2.410494890985 -1641.09991826442 -1.573924503687 -1641.53647802418 -0.436559759762 -1642.55792728503 -1.021449260848 -1642.57497731140 -0.017050026365 -1642.69380106964 -0.118823758240 -1642.72840268305 -0.034601613418 -1642.73119624333 -0.002793560274 -1642.73264787321 -0.001451629880 -1642.73277633553 -0.000128462324 -1642.73278583266 -0.000009497131 -1642.73278838784 -0.000002555174 -1642.73283630682 -0.000047918982 -1642.73283466205 0.000001644768 -1642.73283648109 -0.000001819041 -1642.73283644124 0.000000039853 -1642.73283662500 -0.000000183760 -1642.73283663494 -0.000000009938 -1642.73283663515 -0.000000000209 -1642.73283663521 -0.000000000061 -1642.73283663519 0.000000000020 -1642.73283664 22 1.637026968293e+03 -6.914416183601e+03 2.112835823615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184753. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.20D-14 1.11D-09 XBig12= 5.52D+02 9.96D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.20D-14 1.11D-09 XBig12= 4.09D+02 2.99D+00. 87 vectors produced by pass 2 Test12= 1.20D-14 1.11D-09 XBig12= 2.52D+00 2.01D-01. 87 vectors produced by pass 3 Test12= 1.20D-14 1.11D-09 XBig12= 4.49D-03 7.29D-03. 70 vectors produced by pass 4 Test12= 1.20D-14 1.11D-09 XBig12= 2.07D-06 1.22D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 1.11D-09 XBig12= 2.94D-10 2.05D-06. 4 vectors produced by pass 6 Test12= 1.20D-14 1.11D-09 XBig12= 4.42D-14 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.426 7.174 156.683 8.867 7.375 105.772 444.279 38.616 450.300 6.350 55.307 207.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445.800S 2017-05-18T03:29:46.000+02:00 -88.33992 -88.17466 -18.79440 -18.79249 -18.78989 -18.77808 -14.09508 -14.08292 -14.07166 -14.06455 -14.05181 -10.05433 -10.04808 -10.03946 -10.01899 -9.95864 -9.91977 -9.90462 -7.93001 -7.77490 -5.94934 -5.94842 -5.94769 -5.79629 -5.79313 -5.78610 -1.01494 -1.00958 -0.99414 -0.98046 -0.91966 -0.90964 -0.88276 -0.84269 -0.80151 -0.77813 -0.73508 -0.68396 -0.67486 -0.65005 -0.59555 -0.58592 -0.55310 -0.54049 -0.53473 -0.51136 -0.50067 -0.47669 -0.46151 -0.45158 -0.44564 -0.42692 -0.42396 -0.41989 -0.41300 -0.40906 -0.40678 -0.38437 -0.38078 -0.36556 -0.33560 -0.32758 -0.32644 -0.31680 -0.31357 -0.29867 -0.29349 -0.28881 -0.27285 -0.26735 -0.26669 -0.25965 -0.25640 -0.25279 -0.24809 -0.23185 -0.13259 -0.11429 -0.10187 -0.07722 -0.06113 -0.05311 -0.03346 -0.00361 0.01151 0.03283 0.04237 0.04518 0.06965 0.07841 0.09355 0.09634 0.10559 0.10827 0.12794 0.13107 0.13784 0.14706 0.15585 0.16621 0.17586 0.17854 0.18499 0.20117 0.21034 0.22298 0.24406 0.24773 0.25643 0.25820 0.27158 0.27444 0.28421 0.28825 0.30120 0.31021 0.31887 0.32806 0.33475 0.34251 0.35670 0.37618 0.38131 0.39674 0.40980 0.41233 0.41675 0.41797 0.42850 0.44003 0.44780 0.45097 0.45826 0.47534 0.48605 0.49465 0.50591 0.51555 0.51903 0.52638 0.54910 0.55213 0.56425 0.57381 0.58958 0.60277 0.61624 0.62963 0.63421 0.66339 0.68054 0.70352 0.71216 0.73465 0.74284 0.75642 0.76240 0.78188 0.78988 0.80190 0.82247 0.83376 0.84410 0.85464 0.86705 0.87409 0.89042 0.90055 0.91002 0.93496 0.94018 0.95180 0.96869 1.02191 1.03154 1.04242 1.05469 1.07649 1.08661 1.09244 1.11726 1.15490 1.21762 1.26295 1.28865 1.36151 1.37187 1.41476 1.44945 1.47094 1.60129 1.67907 5.00051 5.02441 5.03442 5.03795 5.06257 5.14267 7.29475 7.40721 22.31318 22.37110 22.39633 22.47794 22.51094 22.58030 22.62401 31.35127 31.39283 31.43111 31.45260 31.47948 41.39892 41.40754 41.49099 41.52024 191.53354 191.66550 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 S S O O O O N N N N N C C C C C C C H H H H H H H H H H H 1.000085 0.367385 -0.486037 -0.529258 -0.278124 -0.166858 -0.328421 -0.340346 0.065719 -0.012856 -0.715283 -0.359218 -0.342575 -0.683549 -0.319621 0.116335 -0.085039 0.089542 0.223773 0.256796 0.222698 0.211832 0.354538 0.214295 0.233290 0.212319 0.380647 0.343170 0.354758 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 S S O O O O N N N N N C C C C C C C 1.000085 0.367385 -0.486037 -0.529258 -0.278124 -0.166858 0.026117 0.040301 0.065719 -0.012856 -0.017354 0.121352 0.091955 -0.023644 -0.319621 0.116335 -0.085039 0.089542 0.00000 -2.33169032e+00 2.54782304e-01 1.24289909e+00 2.93426369e+02 7.17389524e+00 1.56682657e+02 8.86653893e+00 7.37529359e+00 1.05772287e+02 -5.2634 -1.9072 -0.0036 -0.0025 -0.0013 2.8759 11.7662 20.7847 24.7270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3176 20.6521 24.7200 37.3943 46.0290 63.8397 76.8579 99.9896 110.8399 119.2347 146.2392 155.0967 197.8747 219.6113 230.9300 247.2643 258.1497 274.2541 287.1276 308.2660 337.6605 360.3245 371.4611 417.9332 436.7169 450.3449 505.4003 524.6521 549.5901 565.3236 588.0792 588.8894 706.7518 715.9503 749.9364 763.3779 768.2213 798.7182 813.6778 833.4535 855.7836 868.9954 905.8846 921.3343 929.7678 975.2196 1006.2184 1069.6506 1073.4857 1099.3633 1127.9849 1138.7553 1153.5439 1219.2196 1251.6952 1282.8316 1340.6896 1356.0732 1371.4036 1395.0721 1458.2140 1463.9622 1466.6120 1479.3433 1487.3984 1499.3777 1514.4180 1528.1933 1640.7527 1655.6023 2977.4951 2993.7690 2997.6517 3045.2405 3074.2593 3080.3121 3083.5780 3329.3075 3383.9637 3490.3410 3556.9070 4.4092 6.9545 5.6552 7.6834 6.2115 6.3492 4.4011 2.8642 2.4256 8.0890 3.2987 4.9424 4.1478 4.3324 1.4467 2.6295 6.6745 7.0399 5.7860 6.1290 10.2660 2.5474 6.7177 11.6854 3.2596 3.4766 9.5380 5.0489 12.1291 13.7385 10.6657 10.6618 7.6729 1.1399 1.5796 1.8517 4.3463 2.7673 10.3716 1.2973 5.0443 1.9920 8.6246 2.2131 3.9098 2.2563 8.4861 2.4483 1.7416 2.2862 4.7485 1.9645 2.9676 2.0529 1.2308 1.2350 1.3965 1.2758 11.8137 1.2220 1.7257 1.0757 1.1847 1.0599 1.1415 3.0914 2.3615 1.0896 9.4770 6.4411 1.0364 1.0609 1.0647 1.0994 1.1003 1.1001 1.1001 1.0769 1.0410 1.0768 1.1020 0.0003 0.0017 0.0020 0.0063 0.0078 0.0152 0.0153 0.0169 0.0176 0.0678 0.0416 0.0700 0.0957 0.1231 0.0455 0.0947 0.2621 0.3120 0.2810 0.3432 0.6896 0.1949 0.5461 1.2026 0.3663 0.4154 1.4354 0.8188 2.1585 2.5869 2.1733 2.1784 2.2581 0.3442 0.5234 0.6358 1.5113 1.0401 4.0458 0.5309 2.1766 0.8863 4.1700 1.1069 1.9914 1.2643 5.0622 1.6505 1.1825 1.6280 3.5597 1.5009 2.3266 1.7980 1.1361 1.1975 1.4789 1.3823 13.0908 1.4013 2.1621 1.3584 1.5014 1.3666 1.4879 4.0948 3.1910 1.4993 15.0317 10.4021 5.4138 5.6022 5.6366 6.0069 6.1270 6.1498 6.1630 7.0327 7.0234 7.7290 8.2142 0.5381 0.6649 1.6010 2.8073 0.6728 4.2096 0.9852 13.3670 5.0053 5.0190 11.9670 8.5406 3.7539 4.9694 4.4780 7.0711 1.3491 31.5045 8.4138 4.8159 8.9512 26.5111 9.7054 132.8952 126.5512 49.2292 7.9978 15.8337 1.9793 6.0057 27.1482 4.2610 18.3571 97.0929 23.6737 213.0917 27.9438 4.1487 61.6542 82.9846 7.9262 13.5942 38.5767 12.0702 61.3644 7.2404 16.6457 14.2961 20.1354 5.0761 21.5080 12.3981 15.6935 9.3480 21.7260 69.4494 0.9008 2.9716 21.4258 29.3442 236.9326 6.3016 22.2625 31.0603 106.8810 1312.4286 84.2672 40.5308 42.9219 260.8052 25.9195 27.9358 31.7339 5.8635 67.6714 27.2121 34.2772 269.5127 48.3873 47.0720 36.1603 16 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.05 -0.02 -0.01 0.05 0.03 0.10 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