Gaussian 09 GINC-KIMIK2072 CBGUSER 000275320 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.07580000000002 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22446.inp" -scrdir="/scratch/" chk=000275320.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 000275320 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 1 1 2 2 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 4 6 10 11 10 7 17 7 10 8 12 13 9 14 15 16 18 19 20 21 22 23 1.4036 1.4805 1.3965 1.4501 1.2045 1.4345 1.0272 1.3059 1.4059 1.5159 1.1058 1.1001 1.5008 1.0966 1.0969 1.0999 1.1075 1.0988 1.1008 1.0948 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 1 1 7 7 1 1 1 8 8 12 4 4 5 6 6 6 14 14 15 7 7 7 18 18 19 2 2 3 2 2 2 21 21 22 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 6 11 7 17 17 10 8 12 13 12 13 13 5 9 9 14 15 16 15 16 16 18 19 20 19 20 20 3 5 5 21 22 23 22 23 23 111.0857 116.3519 116.1952 103.0255 114.7436 127.8331 101.5923 107.3492 109.8497 113.284 113.6253 110.5673 119.1477 112.6088 127.6201 110.9528 111.8811 110.995 108.2133 107.5656 107.0385 111.5134 112.5593 111.9719 105.5924 107.0135 107.8137 122.3411 110.6023 126.9076 108.9171 110.1179 102.9374 110.6728 111.7615 112.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 11 11 10 10 10 1 1 17 17 10 10 7 7 1 1 1 12 12 12 13 13 13 4 4 4 5 5 5 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 6 6 6 10 10 11 11 11 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 17 8 12 13 3 5 21 22 23 5 9 5 9 4 9 2 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 86.2489 -147.4098 161.7326 -79.1344 41.1359 5.4838 -170.3625 69.7641 -51.7676 -171.4953 -27.8358 160.5313 -148.0546 40.3125 -172.2872 -2.0515 -41.4682 142.9212 171.3564 -67.6826 51.8119 56.5426 177.5036 -63.0018 -70.7351 50.2259 169.7205 178.151 -63.3846 58.2716 7.384 125.8484 -112.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 138 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= 4095 NPrTT= 20770 LenC2= 3809 LenP2D= 12968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.57D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00106 0.00263 0.00439 0.00599 0.01171 0.01503 0.01756 0.02560 0.02695 0.03402 0.05505 0.05656 0.05704 0.05801 0.07140 0.07589 0.10119 0.10234 0.10545 0.11060 0.13353 0.14847 0.15598 0.15782 0.16021 0.16038 0.16065 0.16078 0.16174 0.16500 0.17457 0.21982 0.22768 0.24100 0.25462 0.25553 0.26101 0.26668 0.29854 0.31015 0.31990 0.32753 0.33007 0.33228 0.33675 0.33683 0.33825 0.33922 0.34109 0.34132 0.34227 0.34347 0.35201 0.36204 0.37818 0.39056 0.41485 0.43288 0.46044 0.51269 0.69857 0.89966 RFO step: Lambda=-3.97125356D-08. 1 2 3 0.00126441 0.00000113 0.00000000 0.00000105 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.70615 2.84946 2.69903 2.79465 2.37334 2.60433 1.92938 2.48566 2.61424 2.88234 2.08458 2.09302 2.88064 2.08803 2.08619 2.08439 2.08228 2.08602 2.08546 2.08508 2.08569 2.07915 1.93585 1.99889 2.13709 1.96805 2.13035 2.20643 1.83323 1.88151 1.89214 1.96197 1.96296 1.92665 2.08381 1.98793 2.20924 1.91206 1.94350 1.92790 1.89259 1.88954 1.89709 1.89832 1.96182 1.92025 1.90975 1.88035 1.89165 2.12258 1.95882 2.19838 1.92634 1.93203 1.83082 1.89896 1.93624 1.93921 1.38257 -2.08025 -3.13921 -1.04377 1.04204 0.02447 -3.03367 1.02417 -1.07927 3.11079 -0.26148 2.94688 -3.05238 0.15597 3.03281 -0.18481 -0.82116 2.40824 3.13862 -1.05106 1.05866 1.09743 -3.09225 -0.98253 -1.09012 1.00337 3.11310 -2.10987 0.00765 2.11747 1.10417 -3.06149 -0.95168 -0.00001 0.00001 0.00009 -0.00004 0.00000 0.00006 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00002 0.00026 -0.00003 0.00000 0.00019 0.00004 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00011 0.00000 -0.00010 0.00006 -0.00025 -0.00008 0.00002 0.00000 -0.00003 -0.00012 0.00003 0.00010 -0.00009 -0.00003 0.00013 -0.00008 -0.00001 -0.00007 0.00002 0.00009 0.00006 0.00005 -0.00007 0.00010 0.00004 -0.00009 -0.00003 -0.00001 -0.00002 0.00004 0.00005 0.00003 0.00010 -0.00003 -0.00010 -0.00004 0.00030 -0.00067 0.00005 -0.00008 0.00001 0.00021 0.00013 0.00099 0.00098 0.00095 -0.00019 -0.00030 0.00081 0.00070 0.00053 0.00064 0.00023 0.00015 0.00015 0.00011 0.00013 0.00020 0.00017 0.00019 0.00014 0.00011 0.00013 0.00092 0.00096 0.00094 0.00081 0.00085 0.00083 0.00002 0.00004 0.00011 -0.00010 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00013 0.00001 -0.00007 -0.00004 0.00001 0.00005 -0.00005 -0.00004 0.00008 -0.00002 -0.00004 -0.00002 -0.00008 0.00008 0.00004 -0.00003 0.00006 -0.00002 -0.00004 -0.00002 0.00006 -0.00004 -0.00004 0.00005 -0.00001 -0.00002 -0.00006 -0.00002 0.00008 -0.00002 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00012 -0.00021 -0.00015 -0.00005 -0.00014 -0.00018 -0.00019 -0.00008 -0.00010 -0.00008 -0.00015 -0.00001 0.00022 0.00035 -0.00009 -0.00026 0.00082 0.00082 0.00018 0.00017 0.00016 0.00016 0.00015 0.00015 0.00016 0.00015 0.00015 0.00087 0.00095 0.00087 0.00102 0.00110 0.00102 -0.00007 0.00006 0.00037 -0.00012 -0.00002 0.00019 0.00005 0.00002 -0.00009 0.00003 0.00000 -0.00002 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00012 -0.00008 -0.00001 -0.00029 -0.00007 0.00008 -0.00005 -0.00006 -0.00005 0.00002 0.00006 -0.00011 -0.00011 0.00022 -0.00004 -0.00004 -0.00001 0.00000 0.00005 0.00004 0.00011 -0.00011 0.00007 0.00009 -0.00010 -0.00005 -0.00007 -0.00005 0.00013 0.00003 0.00004 0.00004 -0.00001 -0.00007 -0.00003 0.00042 -0.00088 -0.00010 -0.00014 -0.00013 0.00003 -0.00006 0.00091 0.00088 0.00088 -0.00033 -0.00031 0.00102 0.00105 0.00043 0.00038 0.00105 0.00098 0.00032 0.00028 0.00030 0.00036 0.00031 0.00034 0.00030 0.00026 0.00028 0.00179 0.00191 0.00181 0.00184 0.00195 0.00186 2.70607 2.84952 2.69940 2.79453 2.37332 2.60453 1.92943 2.48569 2.61415 2.88237 2.08458 2.09300 2.88056 2.08804 2.08620 2.08437 2.08228 2.08603 2.08546 2.08511 2.08571 2.07916 1.93579 1.99877 2.13701 1.96804 2.13005 2.20636 1.83331 1.88146 1.89207 1.96193 1.96298 1.92671 2.08369 1.98782 2.20946 1.91202 1.94346 1.92789 1.89260 1.88959 1.89714 1.89842 1.96170 1.92032 1.90984 1.88025 1.89160 2.12251 1.95878 2.19851 1.92637 1.93207 1.83086 1.89895 1.93617 1.93918 1.38299 -2.08113 -3.13931 -1.04390 1.04192 0.02450 -3.03372 1.02508 -1.07839 3.11167 -0.26181 2.94657 -3.05136 0.15702 3.03324 -0.18443 -0.82010 2.40922 3.13895 -1.05079 1.05896 1.09780 -3.09194 -0.98220 -1.08982 1.00363 3.11337 -2.10808 0.00956 2.11928 1.10600 -3.05954 -0.94982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.004363 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.890629e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 4 6 10 11 10 7 17 7 10 8 12 13 9 14 15 16 18 19 20 21 22 23 1.432 1.5079 1.4283 1.4789 1.2559 1.3782 1.021 1.3154 1.3834 1.5253 1.1031 1.1076 1.5244 1.1049 1.104 1.103 1.1019 1.1039 1.1036 1.1034 1.1037 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 10 1 1 7 7 1 1 1 8 8 12 4 4 5 6 6 6 14 14 15 7 7 7 18 18 19 2 2 3 2 2 2 21 21 22 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 6 11 7 17 17 10 8 12 13 12 13 13 5 9 9 14 15 16 15 16 16 18 19 20 19 20 20 3 5 5 21 22 23 22 23 23 110.9159 114.528 122.4461 112.7611 122.0598 126.4193 105.0365 107.8025 108.4114 112.4126 112.4694 110.3891 119.3934 113.9 126.58 109.5528 111.3543 110.4606 108.4376 108.2627 108.6955 108.7656 112.4039 110.0224 109.4204 107.7363 108.3834 121.6151 112.2323 125.9581 110.371 110.6971 104.8982 108.8025 110.9384 111.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 11 11 10 10 10 1 1 17 17 10 10 7 7 1 1 1 12 12 12 13 13 13 4 4 4 5 5 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 4 6 6 6 10 10 11 11 11 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 17 8 12 13 3 5 21 22 23 5 9 5 9 4 9 2 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 79.2157 -119.1898 -179.8635 -59.8034 59.7048 1.4022 -173.8164 58.6807 -61.8379 178.2353 -14.9816 168.8437 -174.8886 8.9366 173.7671 -10.5889 -47.0488 137.9822 179.8299 -60.2215 60.6566 62.8784 -177.173 -56.2948 -62.4595 57.4891 178.3672 -120.8869 0.4385 121.3221 63.264 -175.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.07580000000002 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849600 0.000000 4.924940 2.280489 0.000000 1.403622 4.238403 4.639826 0.000000 2.753789 2.304027 2.336897 2.363885 0.000000 1.480520 5.358400 4.768330 2.378516 3.065226 0.000000 2.409439 2.834243 3.487494 1.434455 1.305933 3.151901 0.000000 2.322008 6.579615 5.957186 3.585835 4.362731 1.515859 4.491499 0.000000 3.703870 2.911839 4.169841 2.442434 2.520087 4.544380 1.500840 5.892688 0.000000 4.144514 1.396515 1.204460 3.711977 1.405901 4.317980 2.436043 5.570988 3.085680 0.000000 6.243769 1.450090 2.701511 5.684467 3.635613 6.657675 4.276517 7.834363 4.215682 2.418844 0.000000 2.095474 4.713266 3.811940 2.769168 2.489173 1.105766 3.022267 2.201296 4.480115 3.534696 5.900359 0.000000 2.123262 5.780952 5.124916 2.511901 3.501513 1.100102 3.388030 2.201056 4.587994 4.717467 7.094148 1.813186 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-0.02064 -0.07894 -0.00394 0.07593 -0.05269 -0.08743 0.14163 -0.00980 0.06196 -0.01312 -0.16225 0.31521 0.10086 -0.03954 0.05491 0.03542 -0.16404 0.01437 -0.05220 -0.18882 0.19299 0.07899 0.39848 0.24521 -1.10057 0.13614 -0.61432 -0.25179 0.13876 0.06162 -0.07292 0.22736 -0.01495 0.07938 0.16862 -0.05684 0.00712 0.00175 0.02186 0.00965 0.00073 0.00016 0.00309 0.00441 0.00553 0.00631 -0.00382 0.00008 -0.00050 -0.00036 0.00014 0.00044 0.00004 0.00049 0.00249 0.00013 0.00042 0.00002 0.00136 -0.00205 -0.00931 -0.00393 0.00112 0.00106 0.00813 -0.00285 -0.01712 0.00891 0.01496 0.00497 -0.00149 0.02343 -0.01805 -0.05017 0.08855 0.04001 0.08742 -0.06977 -0.06281 -0.05504 -0.00396 0.00720 0.04781 -0.10149 0.05252 -0.01447 0.01200 0.01475 -0.04138 -0.01969 -0.05784 -0.00802 0.00008 -0.17528 -0.20586 0.02843 -0.36181 0.33013 0.08703 0.08443 -0.31271 -0.70197 0.65159 -0.66266 1.29399 -0.24049 0.94673 0.52617 0.30992 0.28944 0.19718 -0.05001 -0.03717 0.41580 0.33531 0.50763 0.69675 0.18507 -0.06829 0.41668 0.07887 0.45933 0.03517 -0.49819 0.91500 -0.80901 -0.41602 0.07678 0.51870 -0.28164 0.03773 0.07077 0.27273 -0.17648 0.26087 -0.41632 0.26509 0.06269 0.07428 0.21955 0.37966 -0.19276 -0.23272 -0.65704 0.17908 -1.08346 -0.49518 0.30639 0.44487 0.09149 0.36174 -0.08144 0.00499 0.34956 -0.11265 -0.08930 -0.66089 -0.43419 1.91755 -0.32334 1.13712 0.61814 -0.02766 -0.06239 0.12494 -0.32291 0.00964 0.34412 0.07058 -0.07584 -0.02372 -0.01971 -0.10812 -0.05067 -0.00991 0.00081 -0.01125 -0.02163 0.01772 0.04145 0.01707 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13253 0.85914 0.96250 0.92709 1.19249 1.06370 1.11488 0.37158 0.25237 0.36197 1.13235 0.85935 0.94886 0.87187 1.00222 1.22023 1.21790 0.18253 0.44141 0.41674 1.13245 0.85923 0.97517 0.82387 1.28217 1.05298 1.07907 0.39677 0.28192 0.30821 1.15955 0.83066 0.86547 0.76724 0.91911 0.89968 1.15818 0.11510 0.12993 0.40541 1.15949 0.83064 0.86460 0.69309 1.03395 1.03313 0.93510 0.13022 0.10789 0.28523 1.17444 0.81418 0.75459 0.60264 0.92348 0.87218 0.78581 0.10160 0.11279 0.07868 1.17452 0.81426 0.78571 0.29842 0.84364 0.91002 0.75092 -0.02891 0.07306 0.17547 1.17420 0.81435 0.72732 0.67402 0.89087 0.91806 0.92294 0.15512 0.20033 0.21502 1.17413 0.81432 0.72390 0.70970 0.93665 0.89113 0.93150 0.23292 0.16974 0.20615 1.17448 0.81430 0.80050 0.21193 0.84554 0.83997 0.81225 0.13254 0.12418 0.12678 1.17434 0.81435 0.75426 0.65573 0.71809 0.94487 0.98591 0.07582 0.18022 0.19282 0.50921 0.23180 0.51668 0.27990 0.51096 0.27704 0.51271 0.26403 0.50907 0.25383 0.49944 0.19719 0.49897 0.20948 0.50754 0.25447 0.50542 0.24273 0.51463 0.24657 0.51274 0.24505 0.51618 0.25837 0.2596 3.5691 -1.3301 3.8177 -54.2661 -61.7118 -68.3275 1.8310 -4.9318 1.1558 7.1690 -0.2767 -6.8923 1.8310 -4.9318 1.1558 55.5547 11.6487 -9.6930 -0.8842 -9.8398 -3.8820 4.5730 5.0631 -16.3312 12.9126 -2176.6145 -595.8836 -192.2157 -4.3741 -33.6706 -2.1255 54.2573 8.6285 60.2704 -487.9387 -432.0862 -130.7883 22.9631 -0.3966 6.5163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830314 0.000000 5.028122 2.344763 0.000000 1.432032 4.152113 4.643108 0.000000 2.809532 2.334289 2.351920 2.325701 0.000000 1.507872 5.428070 4.939972 2.422011 3.136700 0.000000 2.463265 2.876927 3.488975 1.378154 1.315356 3.172712 0.000000 2.406964 6.441666 5.882342 3.705592 4.286478 1.525270 4.498336 0.000000 3.787796 3.028392 4.116341 2.434187 2.538445 4.561029 1.524370 5.948504 0.000000 4.166449 1.428266 1.255918 3.640319 1.383395 4.410252 2.409267 5.454119 3.054727 0.000000 6.257759 1.478864 2.714778 5.623855 3.668521 6.755806 4.326342 7.694749 4.312689 2.445547 0.000000 2.123117 4.773971 3.950067 2.651725 2.481915 1.103111 2.895952 2.196889 4.313856 3.593172 6.000170 0.000000 2.134328 6.082775 5.555642 2.662184 3.769046 1.107577 3.548001 2.201019 4.717259 5.049556 7.433394 1.815187 0.000000 3.385897 7.099521 6.195749 4.556450 4.908418 2.162271 5.246397 1.104940 6.685271 5.972147 8.273409 2.553081 2.553631 0.000000 2.658154 7.168354 6.844639 4.000608 5.047598 2.184372 5.030009 1.103967 6.393122 6.297562 8.485380 3.115121 2.549250 1.791988 0.000000 2.648213 6.103733 5.623375 3.986871 4.176283 2.172390 4.589253 1.103010 6.094673 5.206728 7.271109 2.524651 3.110996 1.789240 1.793322 0.000000 2.055346 4.828051 5.547981 1.020983 3.258860 3.123876 2.106057 4.322594 2.597748 4.497085 6.296557 3.547409 3.109573 5.197238 4.389136 4.700382 0.000000 4.381333 2.509139 4.178895 3.156840 2.881451 5.304976 2.149088 6.582793 1.101894 3.049907 3.676979 5.019645 5.613183 7.379288 7.033025 6.566713 3.324346 0.000000 3.933343 4.073493 5.186517 2.514877 3.428344 4.813137 2.196569 6.198017 1.103874 4.125008 5.351881 4.793568 4.789061 6.975351 6.472036 6.465823 2.226838 1.800437 0.000000 4.495056 3.228680 3.889686 3.174174 2.852156 4.976224 2.166463 6.436956 1.103580 3.081440 4.302892 4.562229 5.024119 7.036143 6.980330 6.645821 3.408717 1.781278 1.790199 0.000000 6.491958 2.130843 2.677547 6.082866 3.967214 6.873570 4.862542 7.637625 5.131209 2.718886 1.103377 6.064763 7.653429 8.150780 8.484297 7.096685 6.854968 4.578562 6.192101 5.159335 0.000000 6.788891 2.135167 2.707127 6.038240 4.049862 7.145124 4.675383 8.191320 4.483307 2.747513 1.103700 6.312149 7.712338 8.683223 9.027658 7.869539 6.695788 3.964609 5.528056 4.197302 1.794603 0.000000 6.769596 2.057723 3.786425 6.078653 4.388672 7.454624 4.833365 8.382022 4.616092 3.335439 1.100237 6.800188 8.134673 9.049650 9.089676 7.927358 6.632756 3.766049 5.550379 4.727500 1.815386 1.817507 0.000000 1.8334682 0.5420181 0.4555763 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= 131 131 131 131 131 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 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 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= 4095 NPrTT= 20770 LenC2= 3803 LenP2D= 12939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -569.961012354154 -569.881523442864 0.079488911290 -570.110330477211 -0.228807034346 -570.133575359774 -0.023244882563 -570.220967525853 -0.087392166080 -570.229522771944 -0.008555246091 -570.230354745122 -0.000831973178 -570.230645619610 -0.000290874487 -570.230655251522 -0.000009631913 -570.230701275487 -0.000046023964 -570.230700707086 0.000000568401 -570.230701537106 -0.000000830020 -570.230701544018 -0.000000006913 -570.230701563919 -0.000000019901 -570.230701565512 -0.000000001593 -570.230701565593 -0.000000000080 -570.230701565621 -0.000000000028 -570.230701565613 0.000000000008 -570.230701566 18 5.681830871469e+02 -2.609053190550e+03 8.337172836680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02130528e-01 1.40419610e+00 -5.23308800e-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 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018260808 -0.019126390 -0.002519153 -0.003260590 0.011510236 -0.013274969 0.012791177 -0.050694958 0.048754750 0.034212817 0.011587420 -0.011927498 -0.005134758 -0.007235260 0.006168547 -0.000589148 -0.009542067 -0.006942031 -0.008613978 0.004237558 0.008076248 -0.006633307 -0.007034670 0.002762127 0.017418353 0.010506061 0.004035702 -0.028378743 0.048578712 -0.043486182 0.004398638 0.002289222 -0.001728153 -0.002054888 0.000884935 0.002218707 -0.000928804 0.002604670 0.002379044 -0.001887435 -0.003930478 0.004026309 -0.002784759 0.004242262 0.000455716 0.003272646 -0.001494011 -0.001523162 0.005024263 0.010384013 0.005007674 -0.006523300 -0.002180755 -0.000506873 -0.003793100 0.001712728 -0.004523564 -0.004331474 0.001730250 0.001667297 0.004209218 -0.005808770 -0.001318601 0.004777623 -0.002069234 0.003717769 0.007070358 -0.001151475 -0.001519703 0.050694958 0.014308649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -570.247162067127 -570.247210791365 -0.000048724237 -570.247229493030 -0.000018701666 -570.247225480846 0.000004012185 -570.247230034225 -0.000004553380 -570.247230123834 -0.000000089609 -570.247230141709 -0.000000017875 -570.247230142481 -0.000000000772 -570.247230142623 -0.000000000142 -570.247230142640 -0.000000000017 -570.247230142641 -0.000000000001 -570.247230143 11 5.676798625254e+02 -2.597370257314e+03 8.282385331988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.812224 -18.786948 -18.735307 -14.081051 -13.990154 -10.028892 -10.007140 -9.944618 -9.937521 -9.917525 -9.890831 -0.999232 -0.987765 -0.907485 -0.866678 -0.796001 -0.696693 -0.663819 -0.645269 -0.597078 -0.557906 -0.509734 -0.488453 -0.473353 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41.510508 41.547460 29.118467 29.116835 29.117434 22.046839 22.044588 15.959314 15.959062 15.959299 15.958972 15.955292 15.956617 2.380863 2.443818 2.806794 2.120033 2.125070 1.541908 1.606491 1.684970 1.692227 1.564134 1.797273 1.687100 1.744318 1.367642 1.215829 1.087655 1.252615 1.629259 1.423662 1.336561 1.838459 1.266978 1.383554 1.401744 1.249131 1.926531 2.027095 2.169798 2.291405 2.277720 2.039111 2.267466 2.075892 2.788605 2.451088 1.553296 1.772883 1.891317 1.364697 1.234121 1.207359 1.334537 1.156484 1.467584 1.680890 1.525073 1.134144 1.107132 1.069360 1.242064 1.231671 1.327004 1.243543 1.854657 1.332252 1.643974 1.572042 1.573156 1.446503 1.400224 1.372362 2.168034 1.358924 1.702026 2.176144 1.699345 1.879152 1.745088 2.495784 2.152881 2.158817 2.805874 2.450992 2.181249 2.773836 2.357951 2.787751 2.143441 2.276056 2.462381 2.517880 2.536831 2.620300 2.563991 2.787282 2.598827 2.729216 2.824359 2.797302 2.804843 2.978424 2.992010 2.807889 2.921674 2.868610 2.600376 2.665047 2.566735 2.562032 2.608155 2.670231 2.656507 2.717972 2.690849 2.771157 2.611536 2.784518 3.695751 3.959495 5.114894 5.100016 5.277939 57.400261 57.402808 57.404635 57.392469 57.386079 57.381771 80.069946 80.072246 105.845785 105.849224 105.845170 5.676798625254D+02 PT2357.300S 2018-04-26T04:34:12.000+02:00 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 O N N C C C C C C H H H H H H H H H H H H -0.238235 -0.293476 -0.191856 -0.250333 -0.073336 -0.220393 0.202882 -0.692223 -0.790153 0.117530 -0.496414 0.258995 0.203419 0.212000 0.223257 0.237104 0.303376 0.291552 0.237992 0.251857 0.238798 0.242209 0.225447 0.00000 -10.02889 -10.00714 -9.94462 -9.93752 -9.91752 -9.89083 -0.99923 -0.98777 -0.90748 -0.86668 -0.79600 -0.69669 -0.66382 -0.64527 -0.59708 -0.55791 -0.50973 -0.48845 -0.47335 -0.42673 -0.41982 -0.41338 -0.40324 -0.39230 -0.37768 -0.37516 -0.36591 -0.34520 -0.34472 -0.32626 -0.31967 -0.30183 -0.29134 -0.23923 -0.23723 -0.21953 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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 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 -18.81222 -18.78695 -18.73531 -14.08105 -13.99015 -10.02889 -10.00714 -9.94462 -9.93752 -9.91752 -9.89083 -0.99923 -0.98777 -0.90748 -0.86668 -0.79600 -0.69669 -0.66382 -0.64527 -0.59708 -0.55791 -0.50973 -0.48845 -0.47335 -0.42673 -0.41982 -0.41338 -0.40324 -0.39230 -0.37768 -0.37516 -0.36591 -0.34520 -0.34472 -0.32626 -0.31967 -0.30183 -0.29134 -0.23923 -0.23723 -0.21953 -0.21784 -0.20238 -0.05525 0.00347 0.01473 0.04380 0.06421 0.08009 0.10473 0.11055 0.11347 0.11823 0.13441 0.14866 0.15239 0.16452 0.17006 0.17444 0.18062 0.18699 0.19282 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13262 0.85906 0.96877 0.94026 1.13667 1.09623 1.10044 0.33670 0.28541 0.35158 1.13243 0.85930 0.95184 0.88956 0.99281 1.22896 1.18536 0.20385 0.45692 0.40444 1.13253 0.85917 0.97615 0.85032 1.26881 1.03582 1.07248 0.41277 0.31853 0.32032 1.15928 0.83105 0.84032 0.70510 0.93747 0.91173 1.19074 0.15287 0.14376 0.43649 1.15945 0.83068 0.86293 0.67930 1.02267 1.01424 0.97893 0.11448 0.11080 0.28843 1.17447 0.81419 0.75314 0.61495 0.92424 0.88245 0.76024 0.12229 0.10518 0.08054 1.17449 0.81432 0.78337 0.26447 0.83805 0.91342 0.76355 0.00741 0.06622 0.14956 1.17421 0.81438 0.72654 0.68152 0.90278 0.89792 0.92143 0.18223 0.17134 0.20433 1.17417 0.81434 0.72708 0.70660 0.92175 0.87130 0.94856 0.19707 0.15002 0.24041 1.17456 0.81431 0.80158 0.23193 0.83319 0.82317 0.80363 0.11803 0.13254 0.12364 1.17438 0.81437 0.75198 0.66256 0.71586 0.93677 0.97390 0.07995 0.18576 0.19740 0.50937 0.22514 0.51568 0.28834 0.50637 0.27941 0.50885 0.26794 0.50740 0.24918 0.49242 0.18966 0.50025 0.21139 0.51017 0.28094 0.50468 0.23853 0.50991 0.24770 0.51088 0.25373 0.51385 0.26334 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 O N N C C C C C C H H H H H H H H H H H H -0.207731 -0.305482 -0.246901 -0.308816 -0.061907 -0.231681 0.225134 -0.676675 -0.751306 0.143428 -0.492927 0.265496 0.195982 0.214215 0.223207 0.243415 0.317919 0.288358 0.208892 0.256783 0.242394 0.235392 0.222811 0.00000 -4.50037779e-01 1.69225891e+00 -3.52436928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1439 4.3013 -0.8958 4.5400 -52.4448 -58.8501 -70.8474 0.7689 -6.6489 2.4913 8.2693 1.8640 -10.1333 0.7689 -6.6489 2.4913 41.5383 14.1552 -4.3961 -4.8976 -9.6047 -1.2017 4.8930 4.2218 -12.8674 12.7978 -2108.9279 -595.2329 -221.6604 -3.7793 -59.4935 -14.8438 45.7175 -13.2470 57.9211 -473.8065 -432.8786 -146.3523 25.5005 -3.1463 16.0069 0 -570.2472301 3.094E-9 2.706E-5 6.1479892,1.3858586,-7.5338478,0.5716908,-4.9432998,1.8522072 C01 [X(C6H12N2O3)] -0.4500378 1.6922589 -0.3524369 @ 0.000009777 0.000013015 -0.000016026 0.000084050 0.000040021 -0.000074745 0.000018606 0.000000598 -0.000007217 -0.000067078 -0.000005907 0.000022642 0.000022735 -0.000019087 -0.000002561 -0.000018222 -0.000009235 0.000017024 0.000084283 0.000004435 -0.000012077 0.000010650 -0.000009284 -0.000006461 -0.000008782 -0.000008791 -0.000004640 -0.000103444 -0.000031521 0.000082725 -0.000039815 0.000007220 0.000006294 0.000006956 0.000000863 -0.000004498 0.000001073 -0.000005811 -0.000000857 0.000000088 0.000002200 0.000002975 0.000003851 -0.000000055 -0.000001007 -0.000003087 -0.000002292 0.000006285 0.000003384 0.000006322 -0.000017355 0.000000052 0.000003745 0.000000478 -0.000008893 -0.000004309 0.000004238 -0.000000780 0.000005010 0.000000750 0.000003044 0.000002605 0.000002168 0.000003904 0.000004482 0.000001673 -0.000002352 0.000005778 0.000000194 148.07580000000002 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000275320 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23603.inp" -scrdir="/scratch/" chk=000275320-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 000275320 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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| 0.000139 0.000040 0.033731 0.009850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.2046284370 134 312 134 43 43 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 0 148.07580000000002 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830313 0.000000 5.028122 2.344763 0.000000 1.432032 4.152113 4.643108 0.000000 2.809532 2.334290 2.351921 2.325702 0.000000 1.507871 5.428069 4.939972 2.422010 3.136699 0.000000 2.463266 2.876927 3.488975 1.378155 1.315356 3.172712 0.000000 2.406964 6.441665 5.882342 3.705592 4.286478 1.525270 4.498336 0.000000 3.787796 3.028392 4.116341 2.434187 2.538445 4.561029 1.524369 5.948504 0.000000 4.166449 1.428265 1.255918 3.640320 1.383396 4.410252 2.409267 5.454120 3.054726 0.000000 6.257760 1.478865 2.714779 5.623856 3.668521 6.755806 4.326342 7.694750 4.312689 2.445547 0.000000 2.123117 4.773970 3.950067 2.651725 2.481914 1.103111 2.895952 2.196889 4.313855 3.593173 6.000170 0.000000 2.134328 6.082775 5.555642 2.662185 3.769046 1.107578 3.548001 2.201019 4.717259 5.049557 7.433395 1.815187 0.000000 3.385896 7.099520 6.195748 4.556449 4.908417 2.162271 5.246397 1.104939 6.685270 5.972147 8.273408 2.553081 2.553631 0.000000 2.658154 7.168353 6.844638 4.000608 5.047597 2.184371 5.030009 1.103966 6.393122 6.297562 8.485380 3.115121 2.549249 1.791987 0.000000 2.648212 6.103733 5.623375 3.986871 4.176282 2.172390 4.589254 1.103010 6.094673 5.206728 7.271109 2.524651 3.110996 1.789239 1.793322 0.000000 2.055347 4.828050 5.547981 1.020983 3.258860 3.123876 2.106057 4.322594 2.597748 4.497085 6.296557 3.547409 3.109574 5.197238 4.389136 4.700382 0.000000 4.381334 2.509138 4.178895 3.156840 2.881451 5.304976 2.149088 6.582793 1.101895 3.049907 3.676980 5.019645 5.613184 7.379288 7.033025 6.566713 3.324346 0.000000 3.933343 4.073492 5.186517 2.514878 3.428344 4.813136 2.196568 6.198017 1.103874 4.125007 5.351881 4.793567 4.789061 6.975351 6.472035 6.465822 2.226838 1.800437 0.000000 4.495056 3.228680 3.889686 3.174175 2.852156 4.976224 2.166463 6.436956 1.103580 3.081440 4.302893 4.562229 5.024119 7.036142 6.980330 6.645821 3.408717 1.781279 1.790199 0.000000 6.491958 2.130843 2.677547 6.082866 3.967214 6.873569 4.862542 7.637624 5.131208 2.718885 1.103377 6.064763 7.653429 8.150779 8.484296 7.096685 6.854967 4.578562 6.192100 5.159335 0.000000 6.788891 2.135167 2.707127 6.038240 4.049862 7.145124 4.675383 8.191320 4.483307 2.747512 1.103699 6.312149 7.712338 8.683222 9.027658 7.869539 6.695788 3.964608 5.528055 4.197302 1.794603 0.000000 6.769596 2.057724 3.786425 6.078653 4.388673 7.454623 4.833365 8.382022 4.616092 3.335438 1.100237 6.800188 8.134673 9.049649 9.089675 7.927358 6.632756 3.766048 5.550378 4.727500 1.815386 1.817507 0.000000 C6H12N2O3 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 0 148.07580000000002 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:23OOO1NN2CC3CCC3CHHHHHHHHHHHH/rB:;;s1;;s1;s4s5;s6;s7;s2s3s5;s2;s6;s6;s8;s8;s8;s4;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8334683 0.5420181 0.4555763 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= 4095 NPrTT= 20770 LenC2= 3803 LenP2D= 12939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -569.970756963745 -569.778603291897 0.192153671848 -570.084655874915 -0.306052583018 -570.136636047770 -0.051980172854 -570.230799050876 -0.094163003106 -570.244777322302 -0.013978271427 -570.246874739433 -0.002097417131 -570.247171599382 -0.000296859949 -570.247193175572 -0.000021576190 -570.247194453636 -0.000001278064 -570.247240505904 -0.000046052268 -570.247240558248 -0.000000052344 -570.247240601949 -0.000000043701 -570.247240635127 -0.000000033178 -570.247240647199 -0.000000012072 -570.247240647800 -0.000000000600 -570.247240647826 -0.000000000026 -570.247240647830 -0.000000000004 -570.247240647832 -0.000000000003 -570.247240648 19 5.676798666237e+02 -2.597370273605e+03 8.282385378961e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147513. 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= 9045 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= 5.43D-15 1.39D-09 XBig12= 1.75D+02 7.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 7.16D+01 1.92D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 2.85D-01 7.68D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.39D-04 1.10D-03. 38 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 8.59D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 7.13D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.128 -5.826 97.301 0.600 -3.631 66.230 193.758 -30.260 180.389 9.755 -24.691 114.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.700S 2018-04-26T04:37:01.000+02:00 -18.81222 -18.78695 -18.73531 -14.08104 -13.99015 -10.02889 -10.00714 -9.94462 -9.93752 -9.91752 -9.89083 -0.99923 -0.98777 -0.90749 -0.86668 -0.79600 -0.69669 -0.66382 -0.64527 -0.59708 -0.55791 -0.50973 -0.48845 -0.47335 -0.42674 -0.41982 -0.41337 -0.40324 -0.39230 -0.37768 -0.37516 -0.36591 -0.34520 -0.34472 -0.32626 -0.31967 -0.30183 -0.29134 -0.23922 -0.23723 -0.21953 -0.21784 -0.20238 -0.05524 0.00347 0.01473 0.04380 0.06420 0.08009 0.10473 0.11055 0.11346 0.11823 0.13442 0.14867 0.15239 0.16452 0.17006 0.17444 0.18062 0.18700 0.19282 0.19981 0.21750 0.22730 0.24255 0.25277 0.26448 0.27457 0.27613 0.28273 0.29137 0.29868 0.31055 0.31671 0.34091 0.34686 0.38250 0.38488 0.39115 0.40862 0.42999 0.48098 0.49655 0.50690 0.52333 0.54774 0.56344 0.61139 0.65074 0.68268 0.70930 0.71902 0.75676 0.77907 0.80298 0.81439 0.83757 0.84640 0.85157 0.85962 0.88949 0.92337 0.95467 0.97137 0.99585 1.03263 1.04937 1.06032 1.07768 1.08208 1.08566 1.10506 1.11798 1.13794 1.17570 1.23266 1.25994 1.36449 1.40780 1.65895 1.67002 1.69192 22.35352 22.43074 22.50139 22.51028 22.59918 22.62021 31.42087 31.53166 41.47694 41.51051 41.54746 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 O N N C C C C C C H H H H H H H H H H H H -0.207752 -0.305460 -0.246884 -0.308752 -0.061890 -0.231680 0.225132 -0.676719 -0.751384 0.143425 -0.492953 0.265505 0.195980 0.214225 0.223210 0.243422 0.317901 0.288374 0.208901 0.256785 0.242401 0.235396 0.222817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.207752 -0.305460 -0.246884 0.009149 -0.061890 0.229805 0.225132 0.004138 0.002676 0.143425 0.207660 0.00000 -4.85218396e-01 1.71837514e+00 4.87821116e-02 1.31127573e+02 -5.82596475e+00 9.73013445e+01 5.99700643e-01 -3.63061817e+00 6.62301152e+01 -4.6638 -0.0007 -0.0007 -0.0004 3.8328 10.1508 42.6695 52.3595 77.1238 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 42.6204 52.3357 77.1164 84.9868 89.8824 107.9679 126.0746 131.8947 185.4605 226.8791 246.2545 284.6577 295.1296 352.8829 377.2577 428.0279 541.3113 567.3661 578.6301 655.7496 721.2072 753.5338 795.3437 824.7318 908.6918 966.6224 1004.7660 1015.2316 1042.1147 1048.3005 1112.6846 1116.2555 1129.4307 1136.6863 1174.1589 1243.1037 1311.6991 1355.5069 1391.5290 1395.2726 1419.8825 1445.9588 1448.2612 1452.7725 1460.5061 1468.8879 1478.4132 1482.3041 1488.1275 1627.0068 1655.9139 2991.0468 2996.4209 2997.7382 3000.0067 3073.4040 3095.7653 3096.0781 3096.7160 3109.1111 3112.2395 3133.7385 3559.9313 4.5970 3.0750 1.5460 2.1325 1.9291 1.5443 1.8459 3.5680 4.4511 1.5470 2.6522 3.6944 3.3267 3.7990 1.2039 4.0307 5.4824 5.5255 3.7552 6.0857 9.0938 6.3078 3.0446 1.0862 5.8633 2.3954 7.8331 2.4317 1.5621 3.0069 1.2605 2.1996 1.4205 1.5179 4.3654 1.1914 2.2825 1.2704 1.2324 1.2501 1.1635 1.2243 1.0533 1.2835 1.0601 1.0531 1.1278 1.0580 1.0880 9.2580 9.7342 1.0582 1.0293 1.0384 1.0360 1.1040 1.0987 1.1007 1.1035 1.1025 1.0989 1.1046 1.0802 0.0049 0.0050 0.0054 0.0091 0.0092 0.0106 0.0173 0.0366 0.0902 0.0469 0.0948 0.1764 0.1707 0.2787 0.1009 0.4351 0.9465 1.0480 0.7408 1.5418 2.7869 2.1102 1.1347 0.4353 2.8525 1.3187 4.6592 1.4767 0.9995 1.9469 0.9195 1.6148 1.0676 1.1555 3.5459 1.0847 2.3139 1.3753 1.4060 1.4338 1.3821 1.5082 1.3016 1.5960 1.3323 1.3388 1.4523 1.3696 1.4196 14.4394 15.7262 5.5780 5.4449 5.4977 5.4938 6.1441 6.2037 6.2166 6.2347 6.2791 6.2712 6.3911 8.0660 2.9231 0.9994 4.6314 7.1920 4.7412 2.1012 3.1619 2.2463 5.9715 5.2315 7.2734 7.7636 19.4145 19.7023 87.2695 4.7015 6.4253 0.6532 7.3229 13.7270 27.6340 26.5270 2.4024 3.6292 66.7537 25.7406 214.8972 22.3179 10.0962 32.8379 0.2081 28.3477 35.2594 61.9760 235.5349 1.0004 17.9916 3.3014 41.1750 31.6328 17.0223 85.5673 12.9909 54.6199 2.4339 11.0899 16.1531 5.8715 14.7525 124.6270 892.8115 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