Gaussian 09 GINC-KIMIK2064 CBGUSER 000225447 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21930.inp" -scrdir="/scratch/" chk=000225447.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 000225447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 6 7 8 4 5 8 6 11 12 7 13 14 15 16 17 18 9 10 19 20 21 22 23 1.4452 1.4402 1.2199 1.4903 1.4837 1.4163 1.5362 1.1168 1.1123 1.5401 1.1168 1.1072 1.1047 1.1038 1.1033 1.1048 1.517 1.5242 1.1102 1.1094 1.0944 1.0989 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 3 8 8 8 10 10 19 9 9 9 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 5 8 8 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 3 9 9 10 19 20 19 20 20 21 22 23 22 23 23 113.2981 112.0817 117.7284 123.4091 110.6769 109.4775 107.9135 110.6388 110.6607 107.3746 110.4078 107.5213 111.656 109.5087 111.1136 106.4741 110.8448 102.0036 108.9596 112.3866 112.1144 110.0423 110.2454 109.1824 102.2365 112.2466 112.3489 110.1003 118.7141 123.9229 117.1808 110.7939 110.1593 109.6391 109.7357 109.8726 106.5489 111.5269 111.3252 111.2838 108.1521 108.2467 106.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 8 8 8 19 19 19 20 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 15 16 5 17 18 6 11 12 6 11 12 7 13 14 7 13 14 2 9 2 9 1 15 16 1 15 16 1 15 16 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 -57.3136 -177.1547 66.5167 58.142 -65.6072 177.7917 -53.2398 -175.4544 67.981 98.9543 -23.2603 -139.8249 54.2181 -65.1954 178.3609 -96.1356 144.4509 28.0072 12.3428 -172.3694 161.1561 -23.556 53.4413 166.864 -68.5631 174.9739 -71.6034 52.9696 -66.1407 47.282 171.8549 -55.5086 66.4459 -168.8299 62.6947 -175.3509 -50.6267 -179.9628 -58.0083 66.7159 5.7122 127.3262 -115.7264 -169.3067 -47.6927 69.2546 -177.2669 61.8353 -56.2769 60.8705 -60.0272 -178.1395 -55.9658 -176.8635 65.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3614 LenP2D= 12857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.27D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00205 0.00477 0.00578 0.00915 0.01490 0.01610 0.03191 0.03508 0.04157 0.04344 0.04841 0.05057 0.05455 0.05465 0.05606 0.05665 0.05851 0.06214 0.06351 0.08811 0.09008 0.09081 0.09110 0.09377 0.10896 0.11609 0.11944 0.12944 0.13308 0.15877 0.15942 0.16055 0.16760 0.16903 0.22135 0.23214 0.24599 0.26122 0.27442 0.28838 0.29599 0.30740 0.31428 0.31887 0.32077 0.32360 0.32529 0.32692 0.32869 0.33145 0.33170 0.33232 0.33315 0.33692 0.33746 0.34236 0.34372 0.35687 0.37830 0.38459 0.46253 0.83825 RFO step: Lambda=-5.79750910D-08. 1 2 0.00068412 0.00000062 0.00000067 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.79225 2.77698 2.40268 2.79800 2.79029 2.63828 2.90730 2.08430 2.09565 2.92165 2.09744 2.08080 2.08248 2.10000 2.10225 2.08380 2.90873 2.90925 2.09496 2.09578 2.08840 2.08411 2.08353 1.92059 1.98604 2.09012 2.20600 1.91817 1.87918 1.90716 1.94780 1.91063 1.90028 1.91625 1.90953 1.93272 1.90015 1.91512 1.88957 1.93756 1.83800 1.91322 1.94119 1.91893 1.91336 1.94150 1.91780 1.84202 1.91300 1.93597 1.91246 2.11033 2.12593 2.04693 1.95143 1.90908 1.90797 1.92060 1.91712 1.85511 1.92658 1.93506 1.93332 1.89882 1.90081 1.86781 -1.03222 -3.13495 1.09118 1.02869 -1.09293 3.12974 -0.93929 -3.06425 1.15758 2.24780 0.12284 -1.93852 0.93264 -1.15168 3.05012 -2.25802 1.94084 -0.14054 -0.04128 3.10138 -3.13115 0.01151 0.97206 3.01253 -1.14800 3.05555 -1.18716 0.93549 -1.12271 0.91777 3.04042 -0.96689 1.15752 -3.01155 1.12316 -3.03561 -0.92150 -3.09491 -0.97049 1.14362 0.04775 2.17961 -2.07894 -3.09491 -0.96305 1.06158 -3.11874 1.05903 -1.01197 1.03921 -1.06621 -3.13721 -0.99731 -3.10273 1.10945 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00009 0.00010 -0.00021 -0.00002 0.00004 0.00000 -0.00006 0.00007 0.00002 -0.00001 -0.00007 -0.00011 -0.00001 -0.00015 -0.00002 0.00004 -0.00003 -0.00006 -0.00001 0.00000 0.00030 -0.00020 0.00013 0.00010 0.00005 -0.00004 -0.00013 0.00017 -0.00017 0.00012 0.00005 -0.00010 0.00002 -0.00024 0.00038 -0.00011 -0.00023 -0.00013 0.00011 0.00006 0.00006 0.00012 -0.00033 0.00008 -0.00012 0.00018 0.00006 0.00012 0.00006 -0.00017 0.00011 -0.00001 0.00017 0.00008 -0.00014 -0.00001 -0.00009 0.00008 -0.00003 0.00008 0.00002 -0.00006 -0.00010 -0.00005 0.00008 -0.00004 0.00014 0.00008 -0.00003 -0.00025 -0.00046 -0.00050 -0.00076 -0.00097 -0.00101 0.00039 0.00072 0.00091 0.00094 0.00127 0.00146 0.00007 -0.00024 -0.00050 -0.00081 -0.00002 -0.00028 -0.00005 0.00007 -0.00019 0.00004 0.00022 -0.00005 0.00019 -0.00021 -0.00021 0.00010 -0.00046 -0.00045 -0.00014 -0.00051 -0.00051 -0.00020 0.00035 0.00029 0.00032 0.00066 0.00060 0.00063 -0.00102 -0.00109 -0.00099 -0.00114 -0.00120 -0.00110 -0.00094 -0.00100 -0.00090 -0.00005 0.00000 -0.00005 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00006 -0.00003 -0.00004 -0.00015 0.00000 0.00015 0.00009 -0.00005 0.00007 0.00008 -0.00014 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00010 0.00013 -0.00005 0.00000 -0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00006 -0.00004 0.00008 0.00012 -0.00005 -0.00005 -0.00005 -0.00007 0.00001 -0.00002 0.00005 0.00003 -0.00003 -0.00005 -0.00019 -0.00009 -0.00004 0.00001 0.00002 0.00005 0.00012 0.00006 0.00020 0.00028 0.00021 0.00036 -0.00024 -0.00030 -0.00022 -0.00040 -0.00047 -0.00039 0.00000 0.00020 0.00017 0.00038 0.00011 0.00009 0.00005 -0.00002 -0.00003 -0.00007 0.00008 0.00006 0.00003 0.00020 0.00015 0.00015 0.00033 0.00028 0.00027 0.00030 0.00025 0.00025 -0.00004 0.00004 0.00001 -0.00024 -0.00016 -0.00020 -0.00105 -0.00108 -0.00104 -0.00123 -0.00126 -0.00122 -0.00108 -0.00112 -0.00108 -0.00008 0.00002 -0.00002 0.00004 0.00011 -0.00017 -0.00003 0.00002 0.00004 -0.00008 0.00006 0.00001 0.00001 -0.00007 -0.00013 0.00001 -0.00016 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00000 0.00027 -0.00012 0.00007 0.00007 0.00001 -0.00020 -0.00014 0.00032 -0.00008 0.00007 0.00012 -0.00002 -0.00013 -0.00027 0.00043 -0.00014 -0.00024 -0.00009 0.00009 -0.00004 0.00020 0.00007 -0.00033 0.00002 -0.00008 0.00021 0.00008 0.00010 0.00005 -0.00012 0.00007 0.00007 0.00030 0.00003 -0.00019 -0.00006 -0.00016 0.00009 -0.00006 0.00013 0.00006 -0.00008 -0.00015 -0.00024 -0.00001 -0.00009 0.00016 0.00010 0.00002 -0.00012 -0.00040 -0.00030 -0.00048 -0.00076 -0.00066 0.00015 0.00042 0.00069 0.00053 0.00080 0.00107 0.00007 -0.00004 -0.00033 -0.00043 0.00009 -0.00019 0.00000 0.00006 -0.00022 -0.00003 0.00030 0.00002 0.00021 -0.00001 -0.00006 0.00025 -0.00013 -0.00018 0.00013 -0.00021 -0.00026 0.00005 0.00031 0.00033 0.00032 0.00042 0.00043 0.00043 -0.00207 -0.00217 -0.00203 -0.00237 -0.00246 -0.00233 -0.00202 -0.00212 -0.00198 2.79217 2.77700 2.40266 2.79804 2.79040 2.63810 2.90727 2.08432 2.09568 2.92157 2.09750 2.08081 2.08249 2.09993 2.10212 2.08381 2.90856 2.90925 2.09497 2.09581 2.08835 2.08410 2.08352 1.92086 1.98592 2.09019 2.20607 1.91818 1.87898 1.90703 1.94812 1.91055 1.90036 1.91637 1.90952 1.93259 1.89988 1.91555 1.88944 1.93732 1.83792 1.91331 1.94115 1.91913 1.91343 1.94117 1.91782 1.84194 1.91321 1.93605 1.91256 2.11037 2.12581 2.04700 1.95150 1.90937 1.90801 1.92042 1.91706 1.85494 1.92667 1.93501 1.93345 1.89888 1.90072 1.86766 -1.03246 -3.13497 1.09110 1.02884 -1.09284 3.12976 -0.93942 -3.06466 1.15728 2.24732 0.12208 -1.93917 0.93279 -1.15125 3.05081 -2.25749 1.94165 -0.13948 -0.04121 3.10134 -3.13148 0.01107 0.97215 3.01234 -1.14800 3.05561 -1.18738 0.93546 -1.12241 0.91778 3.04063 -0.96690 1.15746 -3.01130 1.12303 -3.03579 -0.92137 -3.09512 -0.97075 1.14367 0.04806 2.17994 -2.07862 -3.09450 -0.96262 1.06201 -3.12081 1.05686 -1.01400 1.03684 -1.06867 -3.13954 -0.99934 -3.10485 1.10747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000014 0.003838 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 6 7 8 4 5 8 6 11 12 7 13 14 15 16 17 18 9 10 19 20 21 22 23 1.4776 1.4695 1.2714 1.4806 1.4766 1.3961 1.5385 1.103 1.109 1.5461 1.1099 1.1011 1.102 1.1113 1.1125 1.1027 1.5392 1.5395 1.1086 1.109 1.1051 1.1029 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 3 8 8 8 10 10 19 9 9 9 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 5 8 8 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 3 9 9 10 19 20 19 20 20 21 22 23 22 23 23 110.0415 113.7917 119.7551 126.3946 109.9029 107.669 109.2723 111.6005 109.4711 108.8783 109.7931 109.4083 110.7366 108.8708 109.7282 108.2647 111.0141 105.3098 109.6194 111.2221 109.9467 109.6277 111.2398 109.8816 105.5399 109.6066 110.923 109.5759 120.9127 121.8069 117.2804 111.8086 109.3821 109.3188 110.0425 109.8431 106.2897 110.3849 110.8709 110.7709 108.7945 108.9082 107.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 8 8 8 19 19 19 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 15 16 5 17 18 6 11 12 6 11 12 7 13 14 7 13 14 2 9 2 9 1 15 16 1 15 16 1 15 16 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 21 22 23 21 22 23 21 22 -59.142 -179.6197 62.5202 58.9394 -62.6206 179.3211 -53.8176 -175.5688 66.3244 128.7892 7.038 -111.0689 53.4363 -65.9862 174.759 -129.3753 111.2022 -8.0526 -2.3651 177.6957 -179.4015 0.6592 55.6949 172.6054 -65.7756 175.0703 -68.0192 53.5998 -64.3264 52.5841 174.2031 -55.3989 66.3212 -172.5491 64.3522 -173.9277 -52.798 -177.3251 -55.605 65.5246 2.736 124.8825 -119.1145 -177.3254 -55.1788 60.8241 -178.6904 60.6779 -57.9817 59.5424 -61.0893 -179.7489 -57.1419 -177.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543670 0.000000 2.857265 2.270311 0.000000 2.455292 2.719299 1.490261 0.000000 2.445717 3.624259 1.483652 2.466673 0.000000 1.445181 3.610857 2.489484 1.536205 2.881163 0.000000 1.440243 4.306371 2.483319 2.884582 1.540150 2.410250 0.000000 3.955068 1.219939 1.416287 2.488137 2.553639 3.382789 3.418938 0.000000 4.854419 2.419700 2.503965 3.865796 2.975432 4.617159 3.906230 1.516955 0.000000 6.205513 2.772390 3.803056 4.988659 4.484039 5.772122 5.336269 2.503231 1.524242 0.000000 3.420808 2.279604 2.139593 1.116753 3.426758 2.194641 3.880993 2.571641 4.081051 4.912551 0.000000 2.781718 3.605116 2.116078 1.112299 2.762599 2.191557 3.335044 3.305484 4.576101 5.755580 1.796165 0.000000 2.728423 4.364454 2.108591 2.733523 1.116804 3.283005 2.183604 3.367380 3.840378 5.328581 3.752869 2.558357 0.000000 3.409521 3.933836 2.153955 3.438247 1.107196 3.896788 2.196922 2.729174 2.537443 4.043295 4.275762 3.767026 1.781697 0.000000 1.993202 4.455332 3.453532 2.207443 3.827941 1.104660 3.287920 4.380222 5.683843 6.798910 2.643251 2.490725 4.012949 4.892378 0.000000 2.084096 3.368597 2.843890 2.203398 3.347358 1.103793 2.715192 3.303289 4.466897 5.451734 2.520198 3.119486 4.017343 4.192146 1.809527 0.000000 2.082232 4.128083 2.822766 3.330463 2.208135 2.709741 1.103264 3.324933 3.662313 4.942787 4.135033 4.043232 3.118702 2.558493 3.662767 2.547385 0.000000 1.992323 5.380139 3.450214 3.841863 2.210573 3.291830 1.104790 4.426803 4.720617 6.180292 4.893816 4.087996 2.496265 2.615676 3.984199 3.664971 1.809841 0.000000 5.160120 3.169981 2.718580 4.176141 2.915914 5.089090 4.134769 2.166696 1.110221 2.167668 4.514753 4.649265 3.535048 2.264566 6.126689 5.150871 4.132600 4.796237 0.000000 4.601682 3.105282 2.860355 4.195579 2.898474 4.601147 3.472433 2.159412 1.109370 2.168784 4.578506 4.967953 3.899081 2.323552 5.704425 4.343652 3.020930 4.178096 1.779023 0.000000 6.945681 3.856800 4.655659 5.943015 5.093072 6.666461 5.922935 3.464838 2.178386 1.094442 5.956198 6.675752 5.924517 4.447531 7.725865 6.336029 5.483193 6.646967 2.527083 2.497914 0.000000 6.709219 2.798879 4.059045 5.132532 4.940519 6.136492 5.967298 2.784223 2.179222 1.098858 4.898030 5.791040 5.640668 4.593146 7.093571 5.914567 5.711143 6.850008 2.520972 3.092478 1.776129 0.000000 6.272430 2.658410 4.125928 5.105350 4.923554 5.703978 5.526738 2.740181 2.179274 1.099607 4.899481 6.008129 5.865936 4.631323 6.693124 5.192804 4.969945 6.438825 3.092620 2.554968 1.777799 1.756708 0.000000 2.6237394 0.8438338 0.7179821 -9.94425 -9.94359 -9.93020 -9.90957 -9.88034 -0.97128 -0.95441 -0.84931 -0.71812 -0.70657 -0.64853 -0.60756 -0.58086 -0.54258 -0.48544 -0.45484 -0.43580 -0.43293 -0.42637 -0.41676 -0.41052 -0.37137 -0.36486 -0.35562 -0.33939 -0.33441 -0.32834 -0.32046 -0.30891 -0.29950 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76289 -18.73081 -14.02540 -9.99346 -9.95044 -9.94425 -9.94359 -9.93020 -9.90957 -9.88034 -0.97128 -0.95441 -0.84931 -0.71812 -0.70657 -0.64853 -0.60756 -0.58086 -0.54258 -0.48544 -0.45484 -0.43580 -0.43293 -0.42637 -0.41676 -0.41052 -0.37137 -0.36486 -0.35562 -0.33939 -0.33441 -0.32834 -0.32046 -0.30891 -0.29950 -0.26579 -0.22761 -0.20691 -0.18873 -0.01830 0.05187 0.07731 0.08226 0.09312 0.10198 0.10914 0.11344 0.12294 0.13533 0.14562 0.16005 0.16327 0.16923 0.17775 0.18438 0.18972 0.19469 0.19783 0.20233 0.21260 0.21814 0.24489 0.25030 0.26886 0.28359 0.28599 0.29196 0.30443 0.32320 0.32486 0.34974 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85942 0.94584 0.88037 1.13049 0.94993 1.35433 0.36266 0.12585 0.48700 1.13242 0.85928 0.96833 0.84057 1.26930 1.09801 1.05060 0.42163 0.23259 0.36828 1.15930 0.83098 0.82594 0.72208 0.95915 0.93051 1.15938 0.09927 0.06696 0.39762 1.17429 0.81424 0.73173 0.62705 0.86109 0.86419 0.91658 0.10494 0.14320 0.14738 1.17430 0.81423 0.73260 0.63740 0.90306 0.82085 0.91857 0.11975 0.11244 0.15963 1.17439 0.81418 0.74939 0.58344 0.91102 0.75969 0.92917 0.16641 0.07422 0.14787 1.17439 0.81419 0.74923 0.57677 0.85777 0.81781 0.92534 0.13653 0.10879 0.13680 1.17453 0.81412 0.79319 0.23135 0.85122 0.89957 0.74602 0.03435 0.05567 0.14001 1.17423 0.81422 0.72531 0.62866 0.87972 0.89148 0.92088 0.09826 0.16739 0.18720 1.17421 0.81435 0.72472 0.68711 0.86342 0.92723 0.93127 0.13920 0.19000 0.23784 0.49882 0.24307 0.51047 0.26402 0.50835 0.26173 0.51296 0.26045 0.51442 0.26328 0.51589 0.27374 0.51633 0.28972 0.51440 0.26436 0.50850 0.25837 0.51002 0.26679 0.51506 0.27367 0.51101 0.25871 0.50969 0.25408 0.2784 2.6883 0.6372 2.7768 -68.2592 -58.9920 -60.1056 -6.8952 0.4620 -0.6705 -5.8069 3.4602 2.3467 -6.8952 0.4620 -0.6705 -21.2803 -0.0393 3.4590 19.2135 -0.4305 8.3014 3.7654 -2.3366 4.1614 2.8305 -1619.0716 -461.1806 -187.8402 -3.6851 -7.1633 21.0002 -4.9679 -11.0897 0.5945 -316.4115 -286.2693 -108.4300 -0.8945 -10.1088 9.1230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.933696 0.000000 2.879826 2.321538 0.000000 2.486074 2.791348 1.480639 0.000000 2.489168 3.708566 1.476559 2.477184 0.000000 1.477596 3.985862 2.471872 1.538478 2.893198 0.000000 1.469513 4.664565 2.473183 2.889654 1.546073 2.414747 0.000000 4.214884 1.271444 1.396115 2.488624 2.564304 3.610216 3.667929 0.000000 5.136566 2.459422 2.507646 3.883735 2.983161 4.851617 4.192083 1.539231 0.000000 6.566811 2.803712 3.833313 5.035620 4.509268 6.095324 5.687794 2.549514 1.539510 0.000000 3.448954 2.279411 2.097656 1.102963 3.402120 2.198363 3.865918 2.517275 4.050612 4.918619 0.000000 2.773069 3.462845 2.122735 1.108969 2.783941 2.175807 3.328940 3.150623 4.447982 5.608712 1.799406 0.000000 2.770348 4.284380 2.121630 2.782764 1.109917 3.329940 2.175383 3.218500 3.640633 5.116576 3.773994 2.630492 0.000000 3.433613 3.963484 2.131669 3.427043 1.101111 3.873501 2.179933 2.700677 2.503452 4.022853 4.216816 3.793256 1.791763 0.000000 2.063389 4.721060 3.433753 2.192885 3.875637 1.102002 3.336615 4.530177 5.862254 7.049266 2.609589 2.483081 4.120670 4.906619 0.000000 2.126237 3.919744 2.774943 2.183650 3.303130 1.111270 2.685294 3.634161 4.799452 5.934944 2.504131 3.096614 4.011586 4.087532 1.808880 0.000000 2.123428 4.624725 2.777112 3.303855 2.186826 2.688486 1.112463 3.693148 4.112586 5.503698 4.080773 4.014058 3.095333 2.488837 3.668990 2.477748 0.000000 2.060017 5.678300 3.432467 3.871953 2.196346 3.341202 1.102698 4.604252 4.914813 6.437448 4.900941 4.119162 2.478003 2.567849 4.113539 3.670246 1.809848 0.000000 5.264457 3.193101 2.763838 4.166056 2.857267 5.200704 4.259641 2.175048 1.108606 2.183789 4.511888 4.484876 3.223247 2.254465 6.189130 5.350315 4.414916 4.804746 0.000000 4.977366 3.162339 2.801988 4.214234 2.942151 4.859520 3.846885 2.174553 1.109040 2.181556 4.498907 4.905806 3.798586 2.255112 5.936518 4.648675 3.544363 4.492854 1.774459 0.000000 7.292343 3.899310 4.674363 5.981454 5.096450 6.973380 6.259215 3.508116 2.185557 1.105132 5.958989 6.526869 5.679158 4.406633 7.972401 6.796144 6.040158 6.883463 2.524727 2.506579 0.000000 6.980068 2.786059 4.120626 5.163258 4.936101 6.412592 6.243944 2.816576 2.190019 1.102865 4.937105 5.582325 5.365671 4.589099 7.277034 6.379095 6.204604 7.016788 2.540844 3.103144 1.795263 0.000000 6.750588 2.714376 4.127926 5.176647 4.978053 6.116026 5.961677 2.793662 2.188519 1.102554 4.893252 5.901591 5.722279 4.590110 7.037612 5.779869 5.611296 6.803293 3.103681 2.552577 1.796285 1.773045 0.000000 2.8164485 0.7753534 0.6483716 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.48D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.894448414586 -478.846264655602 0.048183758984 -479.039315931150 -0.193051275548 -479.058063110384 -0.018747179234 -479.112228114676 -0.054165004293 -479.114737827736 -0.002509713060 -479.114993601460 -0.000255773724 -479.115000089713 -0.000006488253 -479.115000880066 -0.000000790353 -479.114781620259 0.000219259807 -479.114782100647 -0.000000480388 -479.114782071609 0.000000029037 -479.114782108450 -0.000000036840 -479.114782110111 -0.000000001661 -479.114782110422 -0.000000000312 -479.114782110444 -0.000000000021 -479.114782110441 0.000000000002 -479.114782110 17 4.771387976026e+02 -2.260440862721e+03 7.333339514777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09544489e-01 1.05765245e+00 2.50684748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020181340 0.002924258 0.001925030 -0.026960954 -0.061402965 -0.024331579 0.003224447 0.005664820 -0.010792991 -0.005876749 -0.011805615 0.007561732 -0.003264729 0.004523929 0.010849911 0.005552603 -0.006874514 0.002273532 0.005118771 0.008024216 0.004750790 0.032133967 0.044794359 0.028865225 -0.002193331 0.009869736 0.000845779 -0.005994938 -0.004755148 -0.003162537 0.001856791 0.009575101 0.000110561 0.000684138 0.001817795 -0.003882051 -0.000208350 0.000337587 -0.005921070 0.000657985 -0.003799561 -0.001332827 -0.005670788 -0.005642896 -0.000677729 -0.005196677 -0.003580052 -0.002639157 -0.006722765 0.002712822 -0.003567308 -0.006589255 0.004339164 -0.000196244 0.001958217 -0.000638775 -0.001511895 0.000115822 0.000170371 0.000599296 -0.003058825 0.006177148 -0.000275996 -0.000702336 -0.001652798 0.002810663 0.000955618 -0.000778981 -0.002301137 0.061402965 0.012490607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.124252691227 -479.124279997223 -0.000027305996 -479.124279504823 0.000000492400 -479.124280106856 -0.000000602032 -479.124280140853 -0.000000033998 -479.124280145596 -0.000000004742 -479.124280145732 -0.000000000137 -479.124280145762 -0.000000000029 -479.124280145757 0.000000000005 -479.124280146 9 4.768089442672e+02 -2.242122092432e+03 7.243715837226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 O O O O O O O O O O O O O O O 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 -18.769978 -18.726490 -14.033120 -9.995425 -9.954865 -9.948852 -9.948041 -9.932301 -9.911264 -9.881830 -0.947627 -0.936701 -0.852761 -0.718027 -0.703087 -0.657874 -0.606759 -0.580336 -0.543654 -0.495751 -0.451129 -0.436084 -0.430535 -0.429181 -0.414511 -0.401685 -0.381039 -0.367092 -0.352616 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85934 0.95076 0.90118 1.12911 0.93935 1.33071 0.37755 0.14900 0.47560 1.13252 0.85921 0.97071 0.86598 1.26503 1.07209 1.04087 0.43478 0.25440 0.39554 1.15921 0.83110 0.82004 0.69146 0.96390 0.94203 1.17018 0.08775 0.06927 0.41074 1.17428 0.81423 0.73338 0.61667 0.86082 0.85935 0.93078 0.07267 0.13083 0.17096 1.17429 0.81424 0.73390 0.62725 0.89901 0.81798 0.93021 0.09090 0.10239 0.18399 1.17442 0.81418 0.74627 0.60474 0.88919 0.77074 0.92506 0.12918 0.08633 0.16109 1.17441 0.81418 0.74576 0.59915 0.83525 0.81966 0.93064 0.09771 0.11265 0.15982 1.17459 0.81420 0.79180 0.24090 0.84534 0.88844 0.73320 0.03440 0.04853 0.16388 1.17426 0.81422 0.72460 0.63988 0.87441 0.88330 0.91841 0.11043 0.17063 0.18039 1.17424 0.81436 0.72474 0.69171 0.84983 0.92262 0.93377 0.13224 0.18273 0.24525 0.50274 0.23164 0.51151 0.26354 0.51109 0.25945 0.51497 0.25321 0.51500 0.26143 0.51219 0.28762 0.51189 0.29694 0.51498 0.26383 0.51046 0.26207 0.51019 0.26574 0.51100 0.28602 0.50902 0.26043 0.50853 0.25683 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 O O N C C C C C C C H H H H H H H H H H H H H -0.245029 -0.291123 -0.145676 -0.363968 -0.374178 -0.301189 -0.289228 0.264728 -0.490535 -0.671477 0.265621 0.224944 0.229462 0.231818 0.223568 0.200188 0.191178 0.221189 0.227474 0.224065 0.202987 0.230552 0.234631 0.00000 2.33418202e-01 1.17229726e+00 1.31686671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5933 2.9797 0.3347 3.0566 -70.8022 -59.2470 -59.4345 -7.9030 -0.9365 -0.4810 -7.6409 3.9142 3.7267 -7.9030 -0.9365 -0.4810 -25.7642 3.5128 4.3366 22.6939 2.1552 2.3697 3.0486 -2.1823 2.9944 1.9297 -1843.7350 -471.9365 -138.6648 -20.9289 -11.3654 8.8279 -3.9016 -7.6199 -2.0595 -348.8081 -307.0383 -103.1733 -1.5978 -4.5833 7.9811 0 -479.1242801 4.122E-9 2.668E-5 -5.6808448,2.9101025,2.7707423,-5.8757121,-0.696259,-0.3576346 C01 [X(C7H13N1O2)] 0.2334182 1.1722973 0.1316867 @ -0.000063270 -0.000040112 0.000017807 -0.000001683 0.000050447 0.000001777 -0.000091977 -0.000027305 -0.000001695 0.000054103 -0.000000692 -0.000021859 0.000055289 -0.000007550 -0.000049686 0.000003284 0.000002631 -0.000023565 -0.000009211 0.000033171 -0.000030522 0.000018262 -0.000001836 -0.000004249 0.000039255 -0.000079499 0.000036975 0.000003304 0.000045699 0.000005588 -0.000033713 0.000005113 0.000016279 0.000000130 0.000004137 0.000016000 0.000016830 0.000015027 0.000010130 -0.000015297 -0.000006276 0.000012881 -0.000001499 -0.000008687 0.000013154 0.000009851 -0.000008644 0.000017527 0.000018974 -0.000012861 0.000028265 0.000014358 -0.000006220 0.000001049 -0.000018544 0.000036295 -0.000021713 0.000006767 0.000005911 -0.000014736 0.000004033 -0.000007143 0.000000617 0.000004303 -0.000001653 -0.000013216 -0.000013549 0.000010047 0.000003191 130.0804 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225447 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22540.inp" -scrdir="/scratch/" chk=000225447-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 000225447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000129 0.000030 0.009986 0.002248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.272497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.8172739829 126 292 126 39 39 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 23 23 23 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 0 130.0804 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.933697 0.000000 2.879826 2.321539 0.000000 2.486074 2.791348 1.480639 0.000000 2.489168 3.708567 1.476559 2.477184 0.000000 1.477596 3.985862 2.471872 1.538478 2.893198 0.000000 1.469512 4.664565 2.473183 2.889653 1.546073 2.414747 0.000000 4.214884 1.271445 1.396115 2.488624 2.564304 3.610216 3.667928 0.000000 5.136566 2.459422 2.507647 3.883736 2.983162 4.851618 4.192084 1.539231 0.000000 6.566811 2.803712 3.833313 5.035620 4.509268 6.095324 5.687794 2.549514 1.539509 0.000000 3.448955 2.279410 2.097657 1.102964 3.402121 2.198363 3.865918 2.517276 4.050612 4.918619 0.000000 2.773069 3.462844 2.122735 1.108969 2.783941 2.175806 3.328940 3.150623 4.447982 5.608712 1.799406 0.000000 2.770348 4.284380 2.121630 2.782764 1.109917 3.329940 2.175383 3.218499 3.640633 5.116575 3.773995 2.630491 0.000000 3.433613 3.963484 2.131669 3.427043 1.101111 3.873501 2.179933 2.700676 2.503452 4.022853 4.216817 3.793256 1.791764 0.000000 2.063388 4.721060 3.433753 2.192884 3.875637 1.102001 3.336614 4.530177 5.862255 7.049266 2.609589 2.483080 4.120669 4.906618 0.000000 2.126237 3.919744 2.774943 2.183650 3.303130 1.111270 2.685294 3.634161 4.799452 5.934944 2.504131 3.096614 4.011586 4.087532 1.808880 0.000000 2.123427 4.624726 2.777111 3.303855 2.186826 2.688486 1.112463 3.693148 4.112587 5.503698 4.080773 4.014057 3.095333 2.488837 3.668990 2.477748 0.000000 2.060017 5.678299 3.432466 3.871953 2.196345 3.341202 1.102698 4.604252 4.914813 6.437447 4.900941 4.119161 2.478003 2.567849 4.113539 3.670246 1.809848 0.000000 5.264457 3.193102 2.763838 4.166057 2.857267 5.200705 4.259641 2.175047 1.108605 2.183788 4.511888 4.484877 3.223248 2.254465 6.189130 5.350315 4.414916 4.804746 0.000000 4.977367 3.162339 2.801988 4.214235 2.942151 4.859521 3.846886 2.174553 1.109040 2.181555 4.498907 4.905806 3.798587 2.255112 5.936518 4.648676 3.544364 4.492854 1.774459 0.000000 7.292344 3.899311 4.674363 5.981455 5.096451 6.973381 6.259216 3.508116 2.185558 1.105132 5.958990 6.526869 5.679159 4.406634 7.972401 6.796144 6.040158 6.883463 2.524728 2.506579 0.000000 6.980068 2.786059 4.120627 5.163259 4.936101 6.412592 6.243945 2.816576 2.190019 1.102865 4.937106 5.582325 5.365671 4.589099 7.277034 6.379095 6.204605 7.016788 2.540844 3.103144 1.795263 0.000000 6.750588 2.714376 4.127927 5.176648 4.978054 6.116026 5.961678 2.793663 2.188519 1.102555 4.893252 5.901591 5.722280 4.590110 7.037612 5.779869 5.611297 6.803293 3.103681 2.552576 1.796285 1.773045 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,4,5,6,7,8,3,2,1/E:(3,4)(5,6)/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8164484 0.7753534 0.6483715 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.48D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.901175196197 -478.796296095850 0.104879100347 -479.042265189334 -0.245969093484 -479.074711676077 -0.032446486743 -479.120147847467 -0.045436171390 -479.123977969205 -0.003830121738 -479.124312218513 -0.000334249307 -479.124324265897 -0.000012047385 -479.124268678491 0.000055587406 -479.124267774780 0.000000903711 -479.124269107555 -0.000001332775 -479.124269098909 0.000000008646 -479.124269170370 -0.000000071461 -479.124269171623 -0.000000001253 -479.124269171641 -0.000000000018 -479.124269171660 -0.000000000019 -479.124269172 16 4.768090010698e+02 -2.242122083399e+03 7.243715391744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086857. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 1.18D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 4.18D+01 1.53D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 9.04D-02 3.79D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 4.39D-05 6.50D-04. 34 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 2.20D-09 4.64D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 1.07D-13 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.079 1.835 88.443 -3.127 -1.321 66.441 160.130 18.297 157.338 -11.721 -6.833 108.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT639.700S 2017-12-10T00:17:18.000+01:00 -18.76997 -18.72650 -14.03312 -9.99543 -9.95486 -9.94885 -9.94804 -9.93230 -9.91127 -9.88183 -0.94763 -0.93670 -0.85276 -0.71803 -0.70309 -0.65787 -0.60676 -0.58034 -0.54365 -0.49575 -0.45113 -0.43608 -0.43053 -0.42918 -0.41451 -0.40168 -0.38104 -0.36709 -0.35262 -0.33529 -0.33190 -0.32640 -0.32212 -0.30611 -0.29606 -0.27040 -0.22555 -0.19857 -0.19611 -0.02034 0.04210 0.07678 0.07841 0.09344 0.09566 0.10614 0.11334 0.12211 0.13336 0.14358 0.15070 0.16498 0.16849 0.17159 0.18321 0.18869 0.19165 0.19268 0.19929 0.20332 0.20949 0.23600 0.24414 0.27026 0.27989 0.28381 0.29024 0.30039 0.31231 0.32424 0.34219 0.34791 0.36356 0.36617 0.38547 0.39391 0.42592 0.44114 0.45339 0.47433 0.49102 0.51133 0.51198 0.55726 0.65316 0.66822 0.67949 0.70863 0.79194 0.84283 0.85687 0.86629 0.89115 0.89526 0.90600 0.93817 0.94988 0.95538 0.99100 1.03751 1.05353 1.07051 1.08451 1.09834 1.11143 1.11764 1.13433 1.15438 1.18233 1.21616 1.23987 1.36139 1.41671 1.47714 1.67718 1.68549 22.40048 22.45911 22.53198 22.57813 22.58868 22.63624 22.65430 31.49655 41.50946 41.56099 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 O O N C C C C C C C H H H H H H H H H H H H H -0.245042 -0.291102 -0.145621 -0.363953 -0.374214 -0.301174 -0.289200 0.264657 -0.490550 -0.671448 0.265620 0.224933 0.229463 0.231825 0.223560 0.200182 0.191169 0.221186 0.227483 0.224071 0.202981 0.230545 0.234630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.245042 -0.291102 -0.145621 0.126600 0.087073 0.122568 0.123154 0.264657 -0.038996 -0.003293 0.00000 -2.07258363e-01 -1.17994504e+00 1.04334850e-01 1.07078686e+02 1.83533527e+00 8.84431408e+01 -3.12693687e+00 -1.32078371e+00 6.64410793e+01 -11.7505 -0.0007 0.0002 0.0003 9.3761 19.6577 50.3660 70.8409 111.8449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2531 70.8129 111.8380 159.6188 198.7112 240.7104 270.7324 318.1705 341.0819 393.4565 445.3045 478.4296 536.7265 556.5339 611.9731 719.3492 793.8803 810.6279 832.6574 887.9440 921.2360 1002.7824 1012.1844 1027.8974 1051.0324 1071.3780 1075.0596 1083.1317 1110.8377 1183.4534 1192.0158 1212.3655 1254.5410 1260.0803 1274.1842 1311.8981 1327.7581 1342.1120 1353.5893 1367.3910 1396.5968 1411.3646 1446.6291 1448.6048 1453.9174 1455.3396 1460.8674 1466.1936 1479.0418 1587.2786 2945.6703 2959.2188 2968.6979 2969.9375 2980.3994 2999.0592 3018.9498 3080.4928 3081.3325 3090.6034 3094.3152 3095.2536 3108.6206 3.1405 4.4800 1.7320 3.0706 1.2894 2.1571 2.9223 3.2616 5.0735 1.8816 2.8849 4.0780 2.8784 3.2098 2.1926 3.2273 4.2311 1.3439 1.6658 3.0001 2.6336 1.9801 2.3618 1.9326 2.1203 3.5789 1.6256 2.4488 2.2064 2.4918 1.0941 1.6207 1.3017 1.4882 1.1983 1.5407 1.2751 1.2298 1.3382 1.3084 1.2283 2.6705 1.0834 1.1015 1.0891 1.0975 1.1090 1.0406 1.0553 7.5738 1.0684 1.0681 1.0603 1.0669 1.0651 1.0368 1.0998 1.0960 1.0959 1.0984 1.0958 1.0966 1.1002 0.0047 0.0132 0.0128 0.0461 0.0300 0.0736 0.1262 0.1945 0.3478 0.1716 0.3371 0.5500 0.4886 0.5857 0.4838 0.9839 1.5711 0.5203 0.6805 1.3937 1.3169 1.1731 1.4256 1.2031 1.3800 2.4204 1.1070 1.6926 1.6041 2.0562 0.9160 1.4035 1.2071 1.3922 1.1462 1.5623 1.3245 1.3052 1.4446 1.4413 1.4115 3.1341 1.3358 1.3619 1.3565 1.3695 1.3945 1.3180 1.3601 11.2427 5.4620 5.5111 5.5058 5.5444 5.5743 5.4943 5.9059 6.1278 6.1303 6.1816 6.1819 6.1902 6.2640 0.2481 3.3409 1.8886 1.2070 0.2376 4.3620 17.2495 9.6334 6.0039 0.9298 1.0254 1.2277 10.7809 10.3251 6.3515 1.1069 16.9900 13.6032 0.8402 1.9610 8.6724 26.3072 6.6988 22.6383 35.5826 36.2212 2.2922 6.5368 5.7537 7.7175 0.7161 165.5697 12.4344 32.3025 6.1609 8.6766 3.4623 6.4461 2.4288 0.6209 14.0549 117.4955 6.2197 26.7297 12.1235 10.0411 12.1928 8.8630 16.5184 240.9623 50.4224 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