Gaussian 09 GINC-KIMIK2077 CBGUSER 000231342 EM64L-G09RevD.01 3-Jan-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7317.inp" -scrdir="/scratch/" chk=000231342.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 000231342 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 14 14 14 15 15 15 12 15 12 13 5 6 16 17 7 8 12 18 19 10 20 11 21 10 11 13 22 23 14 24 25 26 27 28 29 1.3791 1.4524 1.2073 1.2142 1.5041 1.5327 1.1109 1.1136 1.4038 1.4035 1.5032 1.1128 1.1137 1.3959 1.089 1.3945 1.0889 1.4016 1.4057 1.4953 1.0902 1.0954 1.5024 1.0974 1.0972 1.1018 1.094 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 5 5 5 6 6 16 4 4 7 4 4 4 12 12 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 1 1 2 3 3 9 13 13 13 24 24 25 1 1 1 27 27 28 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 6 16 17 16 17 17 7 8 8 12 18 19 18 19 19 10 20 20 11 21 21 11 13 13 9 22 22 9 23 23 2 6 6 9 14 14 24 25 26 25 26 26 27 28 29 28 29 29 116.9713 110.4552 110.6492 111.0421 110.1339 109.7511 104.6672 120.1739 120.2185 119.6068 110.8025 110.9183 110.6232 110.649 108.6662 105.0131 120.2461 119.9812 119.7726 119.9999 120.175 119.8251 119.3181 122.9062 117.7753 120.3018 119.1892 120.5088 120.5263 120.4814 118.9922 121.9401 108.1651 129.893 120.992 120.9901 118.0168 111.8459 112.0772 110.5847 107.9818 106.9152 107.1805 108.8063 102.7332 110.264 111.9673 110.7635 111.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 8 8 4 4 7 7 4 4 18 18 19 19 5 5 20 20 5 5 21 21 11 11 13 13 10 10 13 13 10 10 11 11 3 3 3 9 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 2 6 27 28 29 7 8 7 8 7 8 12 18 19 12 18 19 12 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 3 14 3 14 24 25 26 24 25 26 -1.5305 178.018 -73.6297 167.5483 48.0347 -93.8557 85.825 143.9246 -36.3947 28.1457 -152.1736 172.6463 -64.0507 52.0629 -64.8318 58.4711 174.5847 49.8879 173.1908 -70.6956 179.9807 -0.1497 0.2981 -179.8324 -179.8119 0.1831 -0.1294 179.8656 149.4951 -31.0042 26.037 -154.4623 -88.7661 90.7345 -0.1716 179.976 179.9585 0.1062 -0.166 179.7283 179.839 -0.2667 -0.1226 179.7278 -179.866 -0.0156 0.292 -179.6039 -179.9515 0.1526 172.0908 -8.2705 -7.6564 171.9824 -115.2618 123.304 3.7777 65.0994 -56.3348 -175.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 35868 LenC2= 6061 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00117 0.00142 0.00267 0.00718 0.00759 0.01497 0.01678 0.02004 0.02032 0.02054 0.02077 0.02099 0.02103 0.02113 0.02133 0.03525 0.03748 0.04234 0.04535 0.05330 0.05486 0.07128 0.07222 0.09060 0.09249 0.10192 0.10549 0.12676 0.13070 0.14966 0.15624 0.15926 0.15991 0.16000 0.16004 0.16012 0.16066 0.16143 0.16270 0.21350 0.21776 0.22026 0.22913 0.23006 0.23696 0.24180 0.24959 0.25015 0.25413 0.25682 0.27919 0.29260 0.31688 0.32036 0.32176 0.32265 0.32269 0.32489 0.32512 0.32769 0.33451 0.33890 0.34082 0.34185 0.34209 0.34275 0.34603 0.34852 0.34940 0.35139 0.36238 0.41410 0.41672 0.44947 0.45513 0.45649 0.46825 0.48639 0.80396 0.95928 RFO step: Lambda=-1.97014027D-09. 1 2 0.00106471 0.00000073 0.00000028 0.00000001 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 A49 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 2.64152 2.80521 2.36634 2.39430 2.87265 2.92938 2.09032 2.08623 2.68059 2.68762 2.87336 2.08759 2.09375 2.66579 2.07248 2.65606 2.07340 2.68349 2.68796 2.84035 2.06977 2.06976 2.88412 2.09017 2.08998 2.07936 2.08434 2.07634 2.08417 2.01902 1.94612 1.92647 1.93451 1.89667 1.89806 1.85948 2.11193 2.10678 2.06424 1.95806 1.94692 1.92229 1.90118 1.88391 1.84714 2.11207 2.08125 2.08985 2.11143 2.08281 2.08890 2.07106 2.14141 2.07071 2.10263 2.08168 2.09887 2.10493 2.12077 2.05747 2.14620 1.92747 2.20945 2.10569 2.10214 2.07535 1.93861 1.93915 1.90208 1.87512 1.90367 1.90461 1.92494 1.82822 1.92370 1.94077 1.90456 1.94091 -0.01759 3.11261 -1.04749 -3.13726 1.05663 -1.76547 1.35265 2.40776 -0.75731 0.35179 -2.81328 3.09273 -1.05189 0.99383 -1.06317 1.07540 3.12112 0.95441 3.09297 -1.14449 3.11549 -0.03230 -0.00319 3.13221 -3.11527 0.03678 0.00348 -3.12766 2.89107 -0.26243 0.72679 -2.42671 -1.27108 1.85861 -0.00006 3.13781 -3.13542 0.00245 -0.00053 -3.13745 3.13058 -0.00634 0.00304 -3.13480 3.14014 0.00231 -0.00275 3.13434 -3.14004 -0.00295 3.13502 -0.00627 -0.01106 3.13083 -2.09116 2.10575 0.00655 1.05014 -1.03614 -3.13534 -0.00001 0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00006 0.00006 -0.00007 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00009 0.00009 0.00009 0.00144 0.00136 0.00144 0.00136 0.00138 0.00130 -0.00068 -0.00058 -0.00055 -0.00070 -0.00060 -0.00057 -0.00068 -0.00058 -0.00055 -0.00008 -0.00009 0.00000 -0.00001 0.00007 0.00004 -0.00001 -0.00004 -0.00142 -0.00148 -0.00150 -0.00156 -0.00154 -0.00160 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00004 0.00017 0.00016 0.00014 0.00015 0.00013 0.00012 -0.00001 0.00003 0.00000 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 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00042 -0.00042 -0.00045 0.00014 0.00017 0.00012 0.00015 0.00013 0.00016 -0.00009 -0.00013 -0.00013 -0.00008 -0.00012 -0.00011 -0.00008 -0.00012 -0.00012 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00017 0.00020 0.00020 0.00023 0.00020 0.00023 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00010 -0.00010 -0.00012 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00008 -0.00010 -0.00033 -0.00033 -0.00035 0.00158 0.00153 0.00156 0.00151 0.00151 0.00146 -0.00077 -0.00071 -0.00068 -0.00078 -0.00072 -0.00069 -0.00076 -0.00070 -0.00067 -0.00005 -0.00009 0.00000 -0.00004 0.00005 0.00005 0.00000 0.00000 -0.00125 -0.00127 -0.00130 -0.00133 -0.00134 -0.00137 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00008 -0.00007 0.00022 0.00019 0.00018 0.00021 0.00019 0.00017 2.64152 2.80523 2.36632 2.39433 2.87265 2.92939 2.09032 2.08624 2.68061 2.68761 2.87336 2.08758 2.09376 2.66577 2.07248 2.65607 2.07340 2.68351 2.68795 2.84031 2.06977 2.06976 2.88410 2.09018 2.08997 2.07937 2.08434 2.07634 2.08416 2.01904 1.94609 1.92646 1.93455 1.89670 1.89801 1.85951 2.11190 2.10680 2.06425 1.95806 1.94694 1.92225 1.90122 1.88386 1.84718 2.11206 2.08125 2.08986 2.11143 2.08281 2.08891 2.07107 2.14138 2.07073 2.10263 2.08170 2.09885 2.10493 2.12077 2.05748 2.14622 1.92748 2.20942 2.10570 2.10213 2.07536 1.93861 1.93920 1.90206 1.87511 1.90365 1.90460 1.92491 1.82825 1.92368 1.94077 1.90457 1.94093 -0.01767 3.11250 -1.04782 -3.13759 1.05627 -1.76389 1.35418 2.40933 -0.75579 0.35330 -2.81181 3.09196 -1.05260 0.99316 -1.06395 1.07468 3.12043 0.95365 3.09227 -1.14516 3.11544 -0.03240 -0.00319 3.13216 -3.11521 0.03683 0.00348 -3.12766 2.88981 -0.26371 0.72549 -2.42803 -1.27243 1.85724 -0.00007 3.13779 -3.13539 0.00247 -0.00053 -3.13745 3.13058 -0.00634 0.00305 -3.13477 3.14014 0.00232 -0.00276 3.13433 -3.14003 -0.00295 3.13496 -0.00633 -0.01114 3.13076 -2.09094 2.10594 0.00672 1.05035 -1.03595 -3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003927 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.968911e-09 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 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 14 14 14 15 15 15 12 15 12 13 5 6 16 17 7 8 12 18 19 10 20 11 21 10 11 13 22 23 14 24 25 26 27 28 29 1.3978 1.4845 1.2522 1.267 1.5201 1.5502 1.1061 1.104 1.4185 1.4222 1.5205 1.1047 1.108 1.4107 1.0967 1.4055 1.0972 1.42 1.4224 1.503 1.0953 1.0953 1.5262 1.1061 1.106 1.1004 1.103 1.0988 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 5 5 5 6 6 16 4 4 7 4 4 4 12 12 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 1 1 2 3 3 9 13 13 13 24 24 25 1 1 1 27 27 28 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 6 16 17 16 17 17 7 8 8 12 18 19 18 19 19 10 20 20 11 21 21 11 13 13 9 22 22 9 23 23 2 6 6 9 14 14 24 25 26 25 26 26 27 28 29 28 29 29 115.6812 111.5042 110.3788 110.8394 108.671 108.751 106.5404 121.0049 120.7097 118.2723 112.1883 111.5501 110.1393 108.9295 107.9404 105.833 121.0128 119.2469 119.7394 120.9762 119.3363 119.6849 118.6628 122.6938 118.6428 120.4717 119.2717 120.2563 120.6038 121.5111 117.8845 122.9681 110.4361 126.5922 120.6472 120.4439 118.9088 111.0743 111.1053 108.981 107.4364 109.0724 109.1259 110.2911 104.7496 110.2198 111.1978 109.123 111.2062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 8 8 4 4 7 7 4 4 18 18 19 19 5 5 20 20 5 5 21 21 11 11 13 13 10 10 13 13 10 10 11 11 3 3 3 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 12 12 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 2 6 27 28 29 7 8 7 8 7 8 12 18 19 12 18 19 12 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 3 14 3 14 24 25 26 24 25 -1.0079 178.3392 -60.0165 -179.7516 60.5402 -101.1537 77.5013 137.9545 -43.3904 20.1562 -161.1888 177.2006 -60.2688 56.9425 -60.915 61.6157 178.8269 54.6836 177.2143 -65.5745 178.5044 -1.8508 -0.1827 179.4622 -178.4916 2.1071 0.1994 -179.2018 165.6458 -15.0363 41.6422 -139.04 -72.8276 106.4903 -0.0032 179.7834 -179.6463 0.1403 -0.0303 -179.7624 179.3689 -0.3632 0.1739 -179.6106 179.9168 0.1323 -0.1574 179.5842 -179.9109 -0.1693 179.6236 -0.3595 -0.6334 179.3835 -119.8147 120.6505 0.375 60.1684 -59.3664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262938 0.000000 9.236163 9.332928 0.000000 3.625362 2.932358 6.485727 0.000000 4.797826 4.371517 5.011348 1.504126 0.000000 2.335407 2.458664 7.113174 1.532735 2.494604 0.000000 5.679956 5.029063 4.785954 2.521038 1.403800 3.362525 0.000000 5.392426 5.371125 4.180141 2.521308 1.403457 3.289495 2.426325 0.000000 7.319878 7.131471 2.362185 4.314352 2.810229 5.057010 2.426406 2.431431 0.000000 6.888399 6.408278 3.633167 3.804959 2.427640 4.574199 1.395928 2.800364 1.401597 0.000000 6.649875 6.676826 2.787114 3.801817 2.423119 4.516779 2.794285 1.394516 1.405655 2.422757 0.000000 1.379074 1.207259 8.599303 2.499107 3.822139 1.503231 4.622213 4.663427 6.507259 5.928525 5.957197 0.000000 8.727179 8.617875 1.214151 5.808530 4.304513 6.502006 3.817213 3.777912 1.495334 2.545134 2.484130 7.970533 0.000000 9.675987 9.371641 2.368534 6.686459 5.215537 7.406743 4.365842 4.997353 2.569813 2.971753 3.838011 8.828622 1.502428 0.000000 1.452449 2.690261 10.682349 4.853801 6.143649 3.700501 6.987973 6.782389 8.738073 8.247341 8.070680 2.414204 10.159956 11.080356 0.000000 3.791885 3.133343 6.827508 1.110864 2.162145 2.180701 3.370484 2.700625 4.821163 4.536450 4.061595 2.795246 6.279555 7.274376 4.906620 0.000000 4.001917 2.649830 7.114199 1.113627 2.169198 2.177862 2.671797 3.405049 4.826708 4.046490 4.560750 2.672696 6.304105 6.984879 5.037548 1.760868 0.000000 2.399503 3.288035 6.861167 2.192120 2.795514 1.112754 3.852669 3.106777 5.055511 4.864227 4.293945 2.162792 6.424274 7.488221 3.840243 2.526184 3.108328 0.000000 2.830725 2.988977 6.976080 2.189075 2.696671 1.113688 3.131691 3.619308 4.899281 4.257630 4.623233 2.138137 6.278526 7.038891 4.143756 3.108496 2.599766 1.766510 0.000000 5.642943 4.692534 5.746502 2.727458 2.164320 3.463943 1.088953 3.414265 3.411059 2.155012 3.883236 4.483579 4.697117 4.996142 6.835469 3.688236 2.460660 4.204534 3.087213 0.000000 5.120215 5.328117 4.830397 2.731409 2.165995 3.340472 3.415525 1.088855 3.415951 3.889211 2.154222 4.562665 4.638061 5.954646 6.460257 2.527356 3.742353 2.909258 3.925628 4.317557 0.000000 7.661916 7.064489 3.985079 4.669788 3.409806 5.385716 2.149790 3.890508 2.168992 1.090215 3.416730 6.668831 2.785429 2.619981 8.980800 5.470296 4.730896 5.769165 4.922639 2.468360 4.979363 0.000000 7.299625 7.518114 2.454287 4.686201 3.419915 5.319513 3.889628 2.166650 2.160658 3.410703 1.095419 6.737151 2.658590 4.145835 8.714041 4.782331 5.521798 4.917273 5.496316 4.978564 2.491727 4.317171 0.000000 9.490871 9.232386 3.075170 6.725560 5.310541 7.277799 4.311493 5.280074 2.911457 2.966136 4.250048 8.676859 2.165311 1.097384 10.876153 7.450406 6.980134 7.405799 6.755410 4.796204 6.285826 2.381032 4.690032 0.000000 9.832115 9.275450 3.119422 6.620498 5.211939 7.513022 4.263257 5.155981 2.852759 2.953783 4.137846 8.863448 2.168027 1.097211 11.196915 7.179257 6.770385 7.725209 7.196649 4.775183 6.143360 2.465519 4.568778 1.775260 0.000000 10.680628 10.445409 2.515901 7.725602 6.238706 8.432200 5.452944 5.889210 3.498867 4.060020 4.628487 9.873769 2.152948 1.101768 12.098710 8.267128 8.058846 8.447256 8.072182 6.097843 6.779081 3.707623 4.721924 1.766838 1.769724 0.000000 2.081074 2.862509 11.115090 5.281527 6.542016 4.089237 7.200925 7.331657 9.095817 8.467770 8.575575 2.788071 10.509236 11.314853 1.093984 5.512949 5.306245 4.404398 4.282325 6.902514 7.146778 9.095810 9.297116 11.017452 11.414666 12.352279 0.000000 2.002458 3.721069 11.030867 5.564330 6.757714 4.326650 7.679734 7.223480 9.233161 8.868481 8.473422 3.254896 10.607804 11.605996 1.095038 5.553340 5.901896 4.198812 4.765985 7.630706 6.795498 9.644908 9.013325 11.407014 11.804802 12.586712 1.814432 0.000000 2.100273 2.527803 11.023488 4.907427 6.316625 4.037143 7.219462 6.969035 9.031522 8.533657 8.320126 2.629748 10.490313 11.421591 1.095261 4.771650 4.982303 4.271766 4.661263 7.050272 6.590534 9.291019 8.964520 11.294770 11.452299 12.452980 1.801652 1.815726 0.000000 2.1320970 0.1895847 0.1824848 -9.94949 -9.92515 -9.92073 -9.91753 -9.91536 -9.91256 -9.91106 -9.91088 -9.91069 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0.84678 0.85903 0.87631 0.89493 0.89926 0.93635 0.95036 0.97791 0.99201 1.00988 1.02937 1.04862 1.05345 1.06126 1.06884 1.09501 1.09986 1.10602 1.11752 1.17248 1.20600 1.21009 1.29247 1.32995 1.38417 1.41440 1.48172 1.62461 1.65661 1.70802 22.30219 22.41000 22.49942 22.50543 22.56401 22.57049 22.61605 22.63362 22.66833 22.67866 22.73372 22.79632 41.49395 41.54136 41.54546 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 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 -18.80499 -18.76740 -18.75053 -10.03048 -9.98514 -9.94949 -9.92515 -9.92073 -9.91753 -9.91536 -9.91256 -9.91106 -9.91088 -9.91069 -9.89382 -1.03420 -0.97612 -0.95197 -0.80087 -0.74688 -0.70822 -0.69174 -0.67694 -0.65620 -0.60278 -0.56126 -0.54740 -0.50747 -0.50462 -0.46891 -0.44987 -0.44502 -0.43082 -0.41910 -0.40928 -0.40547 -0.40008 -0.39721 -0.38585 -0.37611 -0.37216 -0.36355 -0.34980 -0.33911 -0.33602 -0.31786 -0.31594 -0.31475 -0.30324 -0.29961 -0.26319 -0.24193 -0.23950 -0.22958 -0.20104 -0.08610 -0.04803 -0.03927 -0.00197 0.05391 0.07910 0.08542 0.09400 0.09661 0.10687 0.11231 0.12857 0.13489 0.14150 0.14508 0.14797 0.15864 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AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329587 0.000000 9.406228 9.440541 0.000000 3.761346 2.901703 6.593087 0.000000 4.928138 4.397838 5.105098 1.520142 0.000000 2.397945 2.479924 7.225613 1.550159 2.537998 0.000000 5.846362 5.200160 4.866736 2.558222 1.418509 3.490550 0.000000 5.495396 5.322457 4.240486 2.557685 1.422225 3.276350 2.438454 0.000000 7.453672 7.236295 2.409559 4.381555 2.861667 5.137535 2.457285 2.456491 0.000000 7.043931 6.582827 3.704639 3.858017 2.462556 4.694408 1.410676 2.819323 1.420043 0.000000 6.750075 6.675313 2.835186 3.853177 2.460872 4.532446 2.817866 1.405524 1.422407 2.444883 0.000000 1.397830 1.252212 8.726090 2.548578 3.892482 1.520517 4.791483 4.669583 6.617534 6.090476 5.990055 0.000000 8.857171 8.734147 1.267010 5.883815 4.364076 6.587688 3.852351 3.816516 1.503046 2.565435 2.516352 8.084663 0.000000 9.800315 9.564810 2.427808 6.786756 5.299707 7.516203 4.421829 5.065151 2.608898 3.011191 3.901381 8.982668 1.526210 0.000000 1.484455 2.737747 10.875259 4.977880 6.276970 3.774386 7.166649 6.894411 8.893000 8.422919 8.187175 2.440493 10.314956 11.235270 0.000000 3.979595 2.945579 6.932303 1.106150 2.169213 2.173575 3.372613 2.766437 4.886158 4.565661 4.132301 2.790870 6.356781 7.379353 5.062018 0.000000 4.089549 2.698728 7.222191 1.103984 2.173398 2.173022 2.678809 3.451601 4.890598 4.079859 4.621340 2.742289 6.376041 7.083541 5.123378 1.771345 0.000000 2.522776 3.252998 6.931464 2.209388 2.816148 1.104704 3.948647 3.053223 5.094953 4.950192 4.263841 2.149921 6.468856 7.550397 3.970011 2.542929 3.103889 0.000000 2.744707 3.086522 7.152285 2.193919 2.769807 1.107965 3.321447 3.631086 5.032145 4.443509 4.676083 2.139489 6.418709 7.193581 4.107946 3.095901 2.550242 1.765175 0.000000 5.839299 4.953868 5.836158 2.759396 2.176024 3.640654 1.096710 3.433359 3.448242 2.174323 3.914557 4.717777 4.736864 5.051756 7.043941 3.667217 2.439812 4.349023 3.338843 0.000000 5.199433 5.180503 4.889842 2.758760 2.180737 3.269144 3.433795 1.097197 3.447665 3.916471 2.169508 4.496396 4.685317 6.032409 6.544206 2.611189 3.792825 2.787215 3.873052 4.341336 0.000000 7.831555 7.299894 4.059214 4.725333 3.446825 5.535008 2.168079 3.914500 2.187126 1.095274 3.443696 6.870060 2.801990 2.644903 9.174620 5.492492 4.759868 5.885536 5.148595 2.490244 5.011635 0.000000 7.388077 7.478368 2.471308 4.743262 3.461211 5.316577 3.912876 2.187307 2.163353 3.427041 1.095267 6.741515 2.678239 4.196587 8.819660 4.873289 5.592963 4.865812 5.524385 5.009528 2.521428 4.336675 0.000000 9.521679 9.395204 3.156479 6.753983 5.330151 7.323058 4.327534 5.274596 2.910439 2.983001 4.248205 8.770412 2.183280 1.106069 10.943515 7.483091 6.996407 7.407192 6.846916 4.825650 6.283997 2.431510 4.675556 0.000000 10.005214 9.510137 3.161244 6.752310 5.320336 7.659224 4.319257 5.263769 2.905228 2.977119 4.239185 9.063963 2.183593 1.105967 11.396892 7.312525 6.909293 7.822121 7.383139 4.815712 6.269101 2.426768 4.665132 1.783159 0.000000 10.775271 10.614779 2.526634 7.813556 6.309399 8.515841 5.501367 5.937013 3.516781 4.092051 4.667592 10.000499 2.152333 1.100352 12.225896 8.363460 8.153277 8.477234 8.200892 6.151761 6.835208 3.736782 4.745604 1.797094 1.797609 0.000000 2.134433 2.727161 11.311853 5.228030 6.561168 4.121454 7.280189 7.365725 9.209338 8.579148 8.647335 2.732950 10.645561 11.445782 1.102986 5.431148 5.147402 4.559892 4.283311 6.991462 7.150912 9.231672 9.375206 11.093316 11.543505 12.470162 0.000000 2.059458 3.802252 11.316770 5.797396 6.984431 4.455483 7.884813 7.480221 9.453743 9.066728 8.711637 3.318092 10.821838 11.768621 1.098750 5.910107 6.046041 4.449926 4.683240 7.823012 7.082712 9.825989 9.269546 11.437992 12.016869 12.722827 1.816661 0.000000 2.133468 2.721091 11.180565 5.122150 6.507773 4.140420 7.508820 7.062859 9.216498 8.797997 8.414682 2.735599 10.663996 11.651858 1.102895 4.971203 5.274264 4.301631 4.707490 7.423820 6.600076 9.602852 9.006113 11.453093 11.763788 12.642791 1.797216 1.816675 0.000000 2.0504021 0.1830428 0.1773802 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= 170 170 170 170 170 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 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= 7021 NPrTT= 35868 LenC2= 6025 LenP2D= 19914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.55D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.146318760317 -690.128618953612 0.017699806705 -690.356930434813 -0.228311481202 -690.311773773188 0.045156661626 -690.442759206602 -0.130985433415 -690.460888239512 -0.018129032909 -690.461608327340 -0.000720087828 -690.461815790444 -0.000207463104 -690.461823379636 -0.000007589192 -690.461859464655 -0.000036085019 -690.461858682649 0.000000782006 -690.461859743834 -0.000001061185 -690.461859746576 -0.000000002743 -690.461859765024 -0.000000018448 -690.461859766475 -0.000000001450 -690.461859766517 -0.000000000043 -690.461859766516 0.000000000001 -690.461859767 17 6.879452502667e+02 -3.421053992872e+03 1.137970098019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.36151011e-01 6.41646574e-01 3.74204668e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006662162 -0.008789798 0.016169734 -0.020231852 0.028183334 -0.059791879 0.031276406 -0.063480590 0.031446175 -0.001472976 0.002425950 -0.013766093 -0.010021929 -0.000059309 -0.008265219 0.007746025 -0.001183119 0.005088924 -0.000639739 0.004664286 -0.000390234 0.001936648 -0.004466732 0.002374487 0.007391045 -0.002506725 0.002694216 0.003236816 0.010437378 -0.001577194 0.001264792 -0.012255398 0.004281436 0.019835627 -0.022384458 0.050917662 -0.026645883 0.049900585 -0.025727245 0.014725961 0.010010616 -0.001193310 -0.004200133 -0.003783202 0.004341511 0.000151893 0.000764952 0.003830126 0.000834107 -0.001418505 0.005387254 -0.003759203 0.004111957 -0.004092279 -0.001133426 -0.001298585 -0.003647347 -0.003065066 0.003518433 -0.002123073 -0.003264576 -0.004125474 -0.000638896 0.002211949 0.002568657 -0.000354015 0.001798425 0.001144163 0.000027158 -0.003799748 0.004667585 0.001997604 -0.002809211 0.002153228 -0.004998831 -0.000694469 -0.003131694 0.001327571 -0.006169688 0.004652824 -0.000260141 -0.006938511 0.000095388 0.000841377 -0.004225448 -0.000415747 -0.003899479 0.063480590 0.015220890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.474353828338 -690.474398403487 -0.000044575148 -690.474398505518 -0.000000102032 -690.474398498524 0.000000006994 -690.474398609480 -0.000000110956 -690.474398612852 -0.000000003372 -690.474398612951 -0.000000000099 -690.474398612986 -0.000000000035 -690.474398613003 -0.000000000017 -690.474398613 9 6.871008256055e+02 -3.393968025969e+03 1.124967064241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S 1.13243 0.85926 0.95416 0.88964 0.99830 1.25154 1.16047 0.18807 0.46893 0.36128 1.13254 0.85916 0.97724 0.85648 1.27253 1.01644 1.08627 0.39893 0.37140 0.26703 1.13255 0.85915 0.97684 0.86747 1.27859 1.11865 0.96451 0.40702 0.27977 0.34376 1.17424 0.81419 0.72049 0.69794 0.85687 0.94976 0.87683 0.07722 0.27599 0.12046 1.17445 0.81395 0.75980 0.40632 0.90091 0.90878 0.75362 -0.13562 -0.23982 0.14913 1.17425 0.81415 0.72752 0.64920 0.83973 0.94175 0.90115 0.08241 0.23907 0.13210 1.17438 0.81400 0.74987 0.56533 0.91185 0.91852 0.78414 0.10727 0.16628 0.24775 1.17438 0.81401 0.74980 0.56375 0.91814 0.91991 0.77846 0.09693 0.14565 0.22682 1.17438 0.81392 0.75308 0.47170 0.89257 0.91158 0.79833 -0.06575 -0.22668 0.18233 1.17440 0.81396 0.75218 0.57566 0.91991 0.92488 0.76120 0.07344 0.12659 0.21843 1.17440 0.81398 0.75463 0.56924 0.91755 0.93507 0.74975 0.08512 0.14927 0.21105 1.17469 0.81398 0.80858 0.25022 0.90188 0.71668 0.80305 0.04374 0.17648 0.06051 1.17466 0.81385 0.79400 0.34376 0.90238 0.86389 0.68121 0.07637 0.05941 0.16534 1.17420 0.81426 0.72608 0.71873 0.92083 0.89466 0.92236 0.23425 0.17898 0.20732 1.17437 0.81434 0.75174 0.67319 0.66869 0.97849 0.98164 0.06090 0.20159 0.20009 0.51050 0.26039 0.51106 0.24748 0.50764 0.23142 0.50549 0.23444 0.51564 0.24477 0.51543 0.24692 0.51722 0.24175 0.50947 0.21374 0.50478 0.25817 0.50483 0.25745 0.50583 0.23361 0.50990 0.24830 0.51286 0.25177 0.50988 0.24728 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264058 -0.238010 -0.228304 -0.563979 0.508479 -0.501334 -0.439393 -0.387866 0.294547 -0.340651 -0.360046 0.250204 0.125129 -0.791672 -0.505048 0.229106 0.241462 0.260938 0.260073 0.239595 0.237652 0.241030 0.276790 0.237053 0.237723 0.260565 0.241798 0.235369 0.242848 0.00000 -1.06329846e+00 8.50258110e-01 1.73197368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7026 2.1611 0.4402 3.4883 -89.0592 -83.6034 -94.4708 15.6301 -13.2043 1.9533 -0.0147 5.4411 -5.4263 15.6301 -13.2043 1.9533 -152.5178 -10.9680 -5.3451 -2.9696 50.6661 26.2444 8.9202 -2.7586 -6.3082 2.0438 -6200.1121 -451.2521 -371.2558 340.5632 -448.8916 -33.6450 41.9975 -21.6541 50.8113 -1229.2796 -1266.5497 -140.3387 89.6491 -8.6518 4.2447 0 -690.4743986 6.325E-9 5.768E-6 -0.0109411,4.0452876,-4.0343465,11.6205678,-9.817089,1.4522666 C01 [X(C12H14O3)] -1.0632985 0.8502581 0.1731974 @ 0.000013334 0.000000922 -0.000005377 0.000007259 -0.000001890 0.000007621 0.000008134 -0.000015479 -0.000001245 -0.000003777 0.000000398 0.000003985 0.000003515 0.000001549 0.000002500 0.000004595 0.000009111 -0.000005132 0.000000740 0.000005755 0.000005289 -0.000001006 -0.000000503 -0.000006657 0.000005697 -0.000004922 0.000000678 -0.000005086 0.000004007 0.000000182 0.000003334 0.000000438 -0.000007255 -0.000013299 0.000001922 0.000005102 -0.000010360 0.000019605 -0.000010252 -0.000008817 -0.000006218 -0.000002341 -0.000015196 -0.000006029 0.000002752 -0.000000587 0.000002920 -0.000001463 -0.000002108 0.000004457 -0.000000352 -0.000000095 -0.000007489 -0.000003038 -0.000000022 -0.000006021 0.000005467 -0.000001115 0.000003442 0.000005344 0.000000783 0.000001033 -0.000008436 0.000001904 0.000002285 0.000004498 0.000000048 -0.000001472 -0.000008649 0.000002173 0.000000074 0.000003755 0.000000503 0.000004931 0.000001029 0.000001309 -0.000000596 -0.000000540 0.000003860 -0.000003299 0.000007689 0.000000369 -0.000007907 0.000003689 0.000003908 -0.000001025 0.000001158 192.12659999999994 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231342 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8248.inp" -scrdir="/scratch/" chk=000231342-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231342 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000108 0.000032 0.087132 0.032157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.692549e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.4257200744 178 416 178 55 55 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329588 0.000000 9.406227 9.440541 0.000000 3.761346 2.901703 6.593086 0.000000 4.928137 4.397838 5.105098 1.520141 0.000000 2.397944 2.479925 7.225613 1.550160 2.537999 0.000000 5.846362 5.200160 4.866736 2.558222 1.418509 3.490551 0.000000 5.495396 5.322457 4.240485 2.557685 1.422225 3.276350 2.438454 0.000000 7.453672 7.236296 2.409559 4.381555 2.861667 5.137536 2.457285 2.456491 0.000000 7.043930 6.582827 3.704639 3.858017 2.462556 4.694408 1.410677 2.819323 1.420043 0.000000 6.750075 6.675313 2.835186 3.853177 2.460872 4.532446 2.817866 1.405524 1.422407 2.444883 0.000000 1.397830 1.252213 8.726090 2.548578 3.892481 1.520517 4.791483 4.669583 6.617534 6.090476 5.990055 0.000000 8.857170 8.734147 1.267010 5.883815 4.364077 6.587688 3.852352 3.816516 1.503046 2.565435 2.516352 8.084663 0.000000 9.800315 9.564810 2.427808 6.786755 5.299707 7.516204 4.421829 5.065151 2.608898 3.011191 3.901381 8.982668 1.526211 0.000000 1.484455 2.737747 10.875258 4.977880 6.276969 3.774386 7.166649 6.894410 8.893000 8.422918 8.187174 2.440493 10.314955 11.235270 0.000000 3.979594 2.945579 6.932303 1.106150 2.169213 2.173575 3.372614 2.766437 4.886158 4.565661 4.132301 2.790870 6.356781 7.379353 5.062018 0.000000 4.089549 2.698729 7.222191 1.103984 2.173398 2.173023 2.678808 3.451601 4.890598 4.079859 4.621340 2.742290 6.376042 7.083541 5.123378 1.771345 0.000000 2.522777 3.252999 6.931463 2.209388 2.816148 1.104704 3.948647 3.053222 5.094953 4.950192 4.263840 2.149922 6.468855 7.550396 3.970011 2.542929 3.103889 0.000000 2.744706 3.086523 7.152285 2.193919 2.769807 1.107965 3.321448 3.631086 5.032146 4.443509 4.676083 2.139488 6.418709 7.193581 4.107945 3.095901 2.550243 1.765175 0.000000 5.839299 4.953868 5.836158 2.759395 2.176024 3.640655 1.096710 3.433358 3.448242 2.174323 3.914557 4.717777 4.736864 5.051756 7.043941 3.667217 2.439812 4.349023 3.338843 0.000000 5.199432 5.180503 4.889842 2.758759 2.180737 3.269143 3.433795 1.097197 3.447665 3.916470 2.169508 4.496395 4.685317 6.032408 6.544205 2.611189 3.792824 2.787214 3.873052 4.341335 0.000000 7.831555 7.299894 4.059214 4.725333 3.446825 5.535008 2.168079 3.914501 2.187127 1.095275 3.443697 6.870060 2.801991 2.644903 9.174619 5.492492 4.759868 5.885536 5.148595 2.490244 5.011635 0.000000 7.388077 7.478368 2.471307 4.743262 3.461211 5.316577 3.912876 2.187308 2.163354 3.427041 1.095267 6.741515 2.678239 4.196587 8.819660 4.873290 5.592963 4.865812 5.524385 5.009528 2.521428 4.336675 0.000000 9.521679 9.395205 3.156479 6.753983 5.330151 7.323058 4.327535 5.274596 2.910439 2.983001 4.248205 8.770412 2.183281 1.106070 10.943515 7.483092 6.996407 7.407192 6.846916 4.825650 6.283997 2.431510 4.675556 0.000000 10.005214 9.510137 3.161245 6.752310 5.320336 7.659224 4.319257 5.263769 2.905228 2.977119 4.239185 9.063963 2.183594 1.105967 11.396892 7.312526 6.909293 7.822121 7.383139 4.815712 6.269101 2.426768 4.665133 1.783159 0.000000 10.775271 10.614779 2.526634 7.813555 6.309399 8.515842 5.501367 5.937013 3.516780 4.092051 4.667592 10.000499 2.152334 1.100352 12.225895 8.363460 8.153277 8.477234 8.200892 6.151761 6.835208 3.736781 4.745604 1.797094 1.797609 0.000000 2.134433 2.727161 11.311852 5.228030 6.561168 4.121453 7.280189 7.365725 9.209339 8.579147 8.647334 2.732950 10.645561 11.445782 1.102986 5.431148 5.147402 4.559892 4.283310 6.991462 7.150911 9.231672 9.375206 11.093315 11.543505 12.470162 0.000000 2.059458 3.802252 11.316769 5.797396 6.984431 4.455483 7.884813 7.480221 9.453744 9.066728 8.711636 3.318092 10.821838 11.768621 1.098750 5.910106 6.046041 4.449927 4.683239 7.823011 7.082712 9.825989 9.269546 11.437993 12.016869 12.722827 1.816660 0.000000 2.133469 2.721092 11.180565 5.122150 6.507773 4.140420 7.508821 7.062859 9.216498 8.797998 8.414682 2.735600 10.663996 11.651859 1.102895 4.971203 5.274264 4.301632 4.707490 7.423821 6.600075 9.602852 9.006113 11.453093 11.763788 12.642791 1.797216 1.816675 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,8,4,10,11,6,13,5,9,12,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;;s7s9;s8s9;s1s2s6;s3s9;s13;s1;s4;s4;s6;s6;s7;s8;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0504019 0.1830429 0.1773802 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= 7021 NPrTT= 35868 LenC2= 6025 LenP2D= 19914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.55D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.159449467556 -690.068087472771 0.091361994785 -690.356205083282 -0.288117610511 -690.258663496421 0.097541586861 -690.443334689672 -0.184671193251 -690.473335287543 -0.030000597872 -690.474088440461 -0.000753152918 -690.474351644161 -0.000263203700 -690.474367592773 -0.000015948612 -690.474369417761 -0.000001824988 -690.474408969134 -0.000039551373 -690.474409036144 -0.000000067010 -690.474409052200 -0.000000016056 -690.474409132762 -0.000000080562 -690.474409140197 -0.000000007436 -690.474409140515 -0.000000000318 -690.474409140519 -0.000000000004 -690.474409140532 -0.000000000013 -690.474409141 18 6.871008452984e+02 -3.393968077951e+03 1.124967103438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782583. 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= 15931 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= 7.52D-15 1.11D-09 XBig12= 3.66D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.13D+02 1.86D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.15D-01 8.03D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.03D-04 1.30D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.07D-08 1.48D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 9.36D-13 1.41D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 4.69D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.203 -4.895 126.182 12.076 5.577 89.029 325.718 -36.061 273.751 31.837 10.431 156.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1240.800S Wed Jan 3 14:00:08 2018 -18.81362 -18.76809 -18.75166 -10.03545 -9.99026 -9.95573 -9.93205 -9.92552 -9.92361 -9.92328 -9.91831 -9.91651 -9.91593 -9.91422 -9.90009 -1.01422 -0.94593 -0.93674 -0.79478 -0.74236 -0.70453 -0.68901 -0.67370 -0.65448 -0.60441 -0.55983 -0.54951 -0.50747 -0.50293 -0.46385 -0.44727 -0.44060 -0.42674 -0.41750 -0.41005 -0.40019 -0.39808 -0.39730 -0.38447 -0.37623 -0.36544 -0.36052 -0.34480 -0.34085 -0.33350 -0.31903 -0.31758 -0.30801 -0.30611 -0.30242 -0.26412 -0.24072 -0.23721 -0.22966 -0.20108 -0.09512 -0.05447 -0.04826 -0.01039 0.03806 0.07740 0.07960 0.08973 0.09232 0.10357 0.10950 0.13030 0.13254 0.13641 0.14100 0.14521 0.15547 0.15649 0.16396 0.16913 0.17124 0.17808 0.18624 0.18784 0.20937 0.21096 0.22128 0.22230 0.23483 0.24722 0.24889 0.25682 0.26032 0.27492 0.27957 0.28306 0.29032 0.30015 0.31189 0.31715 0.32522 0.33355 0.34419 0.34936 0.36149 0.37080 0.38158 0.38689 0.39779 0.40470 0.41085 0.42063 0.42735 0.43940 0.44136 0.44849 0.45594 0.46903 0.48699 0.49754 0.51377 0.54910 0.55208 0.57122 0.60492 0.61958 0.63468 0.65045 0.66004 0.69212 0.71482 0.73256 0.74045 0.75925 0.76423 0.80432 0.81364 0.81799 0.83289 0.86440 0.88107 0.89168 0.89785 0.93460 0.94180 0.97626 1.00352 1.01448 1.02104 1.03767 1.04916 1.05454 1.06736 1.08585 1.10419 1.11193 1.13681 1.16146 1.19696 1.20712 1.29171 1.32198 1.37497 1.41270 1.47025 1.63207 1.65750 1.69584 22.29852 22.39491 22.49116 22.49808 22.56097 22.56488 22.60770 22.62470 22.65981 22.66417 22.71979 22.77474 41.49191 41.53002 41.54063 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264059 -0.238022 -0.228335 -0.563991 0.508439 -0.501280 -0.439269 -0.388013 0.294584 -0.340726 -0.360049 0.250194 0.125217 -0.791664 -0.505034 0.229123 0.241489 0.260930 0.260060 0.239547 0.237689 0.241045 0.276787 0.237045 0.237712 0.260563 0.241805 0.235359 0.242854 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 O O O C C C C C C C C C C C C -0.264059 -0.238022 -0.228335 -0.093379 0.508439 0.019710 -0.199722 -0.150324 0.294584 -0.099680 -0.083262 0.250194 0.125217 -0.056344 0.214984 0.00000 -1.05369558e+00 6.49400067e-01 5.93035339e-01 2.10203089e+02 -4.89484243e+00 1.26181919e+02 1.20764387e+01 5.57673902e+00 8.90294189e+01 -8.6378 0.0006 0.0008 0.0010 2.2943 3.4584 17.8008 22.1159 40.6761 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 16.0278 21.9969 40.6737 53.3779 66.6842 108.0932 116.7590 159.7585 161.2267 175.6832 192.2547 251.3666 298.2729 330.8229 360.8573 403.5706 411.9915 458.7673 507.0656 559.4384 560.4943 598.2313 633.2756 646.4291 694.1618 749.3523 778.3170 802.7942 834.2458 859.7795 876.6323 945.1015 948.6294 969.5081 999.0675 1004.6592 1010.3740 1027.5888 1051.2140 1072.4846 1113.4796 1114.0485 1134.5351 1148.4582 1157.8995 1190.4059 1221.4022 1264.7827 1274.0802 1283.8308 1310.5590 1352.9306 1368.2185 1383.4291 1410.8822 1423.0687 1443.4281 1448.7987 1454.1334 1463.5275 1463.8059 1478.3302 1500.7684 1564.5733 1598.0578 1621.6415 1644.9866 2985.7917 2995.8847 3005.3937 3008.3833 3052.7653 3070.3715 3077.6289 3107.3817 3121.1380 3124.5865 3125.9731 3151.1977 3152.5169 3158.0915 5.9037 4.0963 5.5273 2.4924 3.8242 1.0966 4.3770 1.0358 5.3692 3.2161 3.7056 5.3898 4.4472 2.7275 4.6776 2.8466 4.1665 3.8641 3.3101 3.9594 3.2062 2.3461 6.8782 4.7099 3.9896 3.6615 1.4010 5.0976 1.7004 1.5137 2.5050 2.2296 4.6597 1.4168 1.3726 1.9368 2.8907 1.8218 4.4324 2.4781 1.3138 1.4111 2.1631 1.4399 1.3461 1.1261 2.3947 1.2272 3.7629 1.5218 1.3041 1.6401 1.2735 4.4614 3.2758 1.1902 1.0829 1.0970 1.0498 1.0499 1.0506 1.1055 2.5921 6.4509 7.4637 6.6014 9.0162 1.0374 1.0636 1.0302 1.0608 1.0966 1.0968 1.1011 1.1046 1.0892 1.0930 1.0944 1.1048 1.0946 1.0955 0.0009 0.0012 0.0054 0.0042 0.0100 0.0075 0.0352 0.0156 0.0822 0.0585 0.0807 0.2006 0.2331 0.1759 0.3589 0.2732 0.4167 0.4792 0.5014 0.7301 0.5934 0.4947 1.6252 1.1596 1.1327 1.2114 0.5000 1.9356 0.6973 0.6593 1.1342 1.1734 2.4706 0.7846 0.8072 1.1518 1.7387 1.1334 2.8858 1.6794 0.9597 1.0319 1.6405 1.1189 1.0633 0.9402 2.1048 1.1566 3.5989 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