Gaussian 09 GINC-KIMIK2064 CBGUSER 000229912 EM64L-G09RevD.01 5-Jan-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 192.0852999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28898.inp" -scrdir="/scratch/" chk=000229912.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 000229912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 8 10 9 22 10 13 14 13 14 21 14 23 24 9 15 16 17 18 11 12 19 13 20 1.4613 1.3719 1.4257 0.9961 1.2111 1.2036 1.2076 1.423 1.4494 1.0244 1.4067 1.0144 1.0066 1.5288 1.1058 1.1061 1.1085 1.1061 1.485 1.332 1.0958 1.5011 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 13 14 14 14 23 1 1 1 9 9 15 2 2 2 8 8 17 1 1 3 10 10 12 11 11 13 4 4 6 5 5 6 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 22 14 21 21 23 24 24 9 15 16 15 16 16 8 17 18 17 18 18 3 11 11 12 19 19 13 20 20 6 12 12 6 7 7 118.5163 110.1091 123.4275 118.7286 117.5427 116.6805 121.9324 114.7086 111.1139 100.5149 108.8546 113.4564 111.8048 110.4903 110.9919 102.9233 109.8365 111.8033 111.5392 109.4103 122.8449 108.3823 128.767 120.6177 115.3294 124.0427 122.6768 123.0538 114.2205 123.5565 124.3886 112.0441 123.8408 122.7766 113.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 22 22 22 14 14 21 21 13 13 21 21 23 23 24 24 1 1 1 15 15 15 16 16 16 1 1 3 3 10 10 19 19 11 11 20 20 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 10 10 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 15 16 3 11 8 17 18 4 12 4 12 5 7 5 7 5 6 5 6 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 4 6 4 6 70.7788 -168.8462 -52.768 -4.6022 176.2081 58.4272 178.1766 -65.3841 -14.7106 166.4367 171.7551 -7.0976 -31.8789 152.9087 141.7268 -33.4855 10.076 -174.6534 159.8921 -24.8373 -104.1481 141.553 18.6851 143.4687 29.1698 -93.6981 17.6955 -96.6034 140.5287 -171.7818 7.1058 9.0913 -172.0211 177.7761 0.4684 -1.0105 -178.3182 -88.4364 90.405 89.0894 -92.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4653 LenP2D= 15463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00344 0.00688 0.00965 0.01059 0.01238 0.01373 0.01535 0.01590 0.01769 0.01996 0.02059 0.03015 0.04400 0.04455 0.04872 0.05155 0.05530 0.05811 0.06155 0.06519 0.11776 0.12078 0.14079 0.14587 0.15250 0.15492 0.15993 0.16047 0.16072 0.19811 0.20784 0.21853 0.22171 0.22777 0.23385 0.23617 0.24990 0.25089 0.25438 0.25953 0.28400 0.29460 0.32341 0.32764 0.33020 0.33055 0.33155 0.33680 0.34140 0.34442 0.36023 0.38520 0.41280 0.43636 0.44580 0.44899 0.45974 0.47045 0.48245 0.49754 0.60070 0.79761 0.89017 1.00042 1.01570 RFO step: Lambda=-8.96146565D-07. 1 2 3 0.00243912 0.00000427 0.00000000 0.00000282 0.00000077 0.00000077 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 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 2.84526 2.62317 2.74635 1.88802 2.38281 2.37505 2.36465 2.66676 2.71669 1.93364 2.63571 1.92386 1.92454 2.91233 2.08151 2.08923 2.08769 2.10262 2.80384 2.57646 2.07091 2.84052 2.07336 2.07204 1.87848 2.20904 2.02280 2.04648 2.03123 2.17135 2.07069 2.00145 1.77251 1.89243 1.95023 1.91797 1.92403 1.99054 1.83508 1.96418 1.88404 1.90360 1.88059 2.16829 1.92154 2.19331 2.11186 2.02013 2.15032 2.19148 2.08414 2.00169 2.18851 2.09467 1.99993 2.17788 2.15365 1.95148 1.11922 -3.05799 -1.03124 -0.10367 3.04861 0.88583 2.94630 -1.29456 -0.01599 3.13843 -3.04806 0.10636 -0.16212 2.99910 2.86864 -0.25332 -0.02376 3.09853 2.96441 -0.19649 -1.61470 2.63626 0.59756 2.66363 0.63141 -1.40729 0.52200 -1.51021 2.73427 -3.12849 -0.03052 0.02398 3.12195 3.05713 0.03823 -0.03750 -3.05639 -2.48566 0.64386 0.53832 -2.61535 -0.00006 -0.00012 -0.00019 0.00010 0.00007 0.00003 -0.00001 -0.00023 -0.00004 -0.00002 -0.00016 0.00003 -0.00005 0.00004 -0.00009 0.00009 -0.00005 0.00006 -0.00014 -0.00020 0.00003 0.00006 -0.00002 -0.00014 -0.00026 -0.00004 -0.00005 0.00009 0.00006 -0.00006 0.00001 0.00010 -0.00003 -0.00005 -0.00004 0.00002 0.00000 -0.00013 0.00003 0.00005 0.00003 0.00004 -0.00002 0.00003 0.00003 -0.00006 -0.00005 0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00010 0.00006 0.00003 -0.00007 -0.00013 0.00020 -0.00003 -0.00004 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00006 -0.00008 0.00004 0.00004 0.00004 0.00001 -0.00018 0.00002 -0.00002 -0.00012 0.00002 -0.00005 0.00010 -0.00011 0.00008 -0.00009 0.00004 -0.00017 -0.00010 0.00002 0.00007 0.00002 -0.00011 -0.00042 0.00003 -0.00014 0.00008 0.00012 -0.00010 0.00008 0.00014 -0.00025 0.00011 -0.00008 0.00010 -0.00006 -0.00008 -0.00016 0.00015 0.00003 0.00009 -0.00005 0.00006 -0.00002 -0.00004 -0.00010 0.00005 0.00004 -0.00001 -0.00014 0.00015 -0.00014 -0.00005 0.00019 -0.00006 -0.00019 0.00024 -0.00012 -0.00030 -0.00044 0.00000 0.00020 0.00086 0.00075 0.00067 0.00018 -0.00096 0.00045 -0.00070 -0.00003 0.00035 -0.00031 0.00007 -0.00058 -0.00096 0.00022 -0.00016 -0.00050 -0.00028 -0.00028 -0.00023 0.00000 -0.00001 -0.00017 0.00005 0.00005 -0.00022 -0.00019 -0.00002 0.00000 0.00007 -0.00001 0.00004 -0.00004 0.00105 0.00213 0.00111 0.00219 -0.00005 -0.00031 -0.00020 0.00015 0.00001 0.00006 -0.00002 -0.00034 -0.00021 0.00000 -0.00018 0.00003 -0.00003 0.00001 -0.00007 0.00010 -0.00002 0.00008 -0.00002 -0.00012 0.00005 0.00004 -0.00009 0.00025 -0.00065 -0.00011 -0.00028 0.00039 0.00012 0.00026 0.00010 0.00063 -0.00001 -0.00027 -0.00034 0.00012 -0.00016 -0.00018 0.00021 0.00015 -0.00020 0.00006 -0.00006 0.00016 0.00012 -0.00027 -0.00005 -0.00009 0.00014 -0.00029 0.00018 0.00007 0.00000 0.00000 -0.00001 -0.00013 -0.00022 0.00036 -0.00373 -0.00383 -0.00412 0.00088 0.00056 0.00250 0.00230 0.00243 0.00023 0.00124 0.00023 0.00124 0.00342 0.00283 0.00338 0.00279 -0.00130 -0.00072 0.00244 0.00302 0.00016 0.00014 0.00028 0.00000 -0.00003 0.00011 0.00036 0.00033 0.00047 -0.00001 -0.00012 -0.00034 -0.00044 -0.00027 0.00015 -0.00015 0.00027 -0.00100 -0.00194 -0.00139 -0.00234 -0.00009 -0.00036 -0.00027 0.00018 0.00004 0.00010 -0.00002 -0.00053 -0.00019 -0.00002 -0.00030 0.00005 -0.00008 0.00011 -0.00018 0.00018 -0.00010 0.00013 -0.00018 -0.00021 0.00007 0.00011 -0.00007 0.00013 -0.00106 -0.00008 -0.00042 0.00047 0.00024 0.00016 0.00018 0.00077 -0.00025 -0.00016 -0.00042 0.00022 -0.00022 -0.00026 0.00005 0.00030 -0.00017 0.00016 -0.00011 0.00022 0.00009 -0.00031 -0.00015 -0.00004 0.00018 -0.00030 0.00005 0.00022 -0.00013 -0.00005 0.00018 -0.00019 -0.00041 0.00060 -0.00385 -0.00413 -0.00456 0.00088 0.00076 0.00336 0.00305 0.00311 0.00042 0.00027 0.00068 0.00054 0.00338 0.00318 0.00307 0.00286 -0.00189 -0.00168 0.00266 0.00286 -0.00034 -0.00014 0.00000 -0.00023 -0.00003 0.00011 0.00019 0.00039 0.00052 -0.00023 -0.00031 -0.00036 -0.00044 -0.00020 0.00014 -0.00010 0.00023 0.00005 0.00018 -0.00028 -0.00015 2.84517 2.62281 2.74608 1.88820 2.38285 2.37515 2.36464 2.66623 2.71650 1.93362 2.63541 1.92391 1.92446 2.91243 2.08133 2.08941 2.08758 2.10275 2.80365 2.57625 2.07098 2.84063 2.07329 2.07217 1.87741 2.20896 2.02238 2.04695 2.03147 2.17151 2.07087 2.00223 1.77225 1.89228 1.94981 1.91819 1.92381 1.99028 1.83513 1.96448 1.88387 1.90375 1.88048 2.16851 1.92163 2.19300 2.11171 2.02009 2.15050 2.19118 2.08419 2.00191 2.18838 2.09463 2.00011 2.17769 2.15324 1.95208 1.11537 -3.06212 -1.03581 -0.10279 3.04937 0.88919 2.94934 -1.29146 -0.01557 3.13870 -3.04738 0.10689 -0.15874 3.00228 2.87170 -0.25046 -0.02564 3.09684 2.96707 -0.19363 -1.61504 2.63613 0.59756 2.66340 0.63138 -1.40718 0.52219 -1.50983 2.73479 -3.12872 -0.03084 0.02362 3.12150 3.05693 0.03837 -0.03760 -3.05616 -2.48561 0.64404 0.53804 -2.61549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000071 0.008915 0.002439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165342e-06 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 8 10 9 22 10 13 14 13 14 21 14 23 24 9 15 16 17 18 11 12 19 13 20 1.5056 1.3881 1.4533 0.9991 1.2609 1.2568 1.2513 1.4112 1.4376 1.0232 1.3948 1.0181 1.0184 1.5411 1.1015 1.1056 1.1048 1.1127 1.4837 1.3634 1.0959 1.5031 1.0972 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 9 13 13 14 14 14 23 1 1 1 9 9 15 2 2 2 8 8 17 1 1 3 10 10 12 11 11 13 4 4 6 5 5 6 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 22 14 21 21 23 24 24 9 15 16 15 16 16 8 17 18 17 18 18 3 11 11 12 19 19 13 20 20 6 12 12 6 7 7 118.719 107.6289 126.5685 115.8977 117.2545 116.3809 124.4091 118.6416 114.6749 101.5572 108.4285 111.74 109.8913 110.2386 114.0494 105.1421 112.5391 107.9475 109.0681 107.7497 124.2338 110.0959 125.6672 121.0005 115.7449 123.2043 125.5628 119.4124 114.6884 125.3923 120.016 114.5877 124.7832 123.395 111.8117 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 10 10 10 8 8 22 22 22 14 14 21 21 13 13 21 21 23 23 24 24 1 1 1 15 15 15 16 16 16 1 1 3 3 10 10 19 19 11 11 20 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 8 8 8 10 10 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 15 16 3 11 8 17 18 4 12 4 12 5 7 5 7 5 6 5 6 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 4 6 4 64.1266 -175.2098 -59.0859 -5.9401 174.6723 50.7544 168.8105 -74.1729 -0.916 179.8188 -174.641 6.0938 -9.2891 171.8357 164.3609 -14.5144 -1.3611 177.5324 169.8484 -11.258 -92.5157 151.0467 34.2378 152.6145 36.177 -80.6319 29.9086 -86.5289 156.6622 -179.2494 -1.7489 1.3738 178.8743 175.1606 2.1907 -2.1484 -175.1184 -142.4179 36.8903 30.8434 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.331902 0.000000 2.269612 2.871109 0.000000 5.435171 7.991019 5.218839 0.000000 7.678636 9.850011 7.192930 2.951610 0.000000 5.487233 7.636806 5.125573 2.316670 2.346943 0.000000 7.496497 9.611614 7.341121 4.166653 2.296991 2.384493 0.000000 1.461300 2.435537 2.740936 6.804511 9.073850 6.871905 8.886170 0.000000 2.466238 1.425740 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159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85930 0.94949 0.88146 1.02591 1.18083 1.23542 0.19540 0.35826 0.43677 1.13228 0.85957 0.94192 0.89025 1.16952 1.00682 1.28727 0.41865 0.23895 0.49829 1.13241 0.85928 0.96870 0.83544 1.25953 1.10939 1.05463 0.39497 0.29686 0.32679 1.13248 0.85917 0.98084 0.83066 1.27671 1.04237 1.08166 0.37163 0.33449 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-95.6690 -81.9612 -88.2874 11.8817 -22.6684 1.6475 -7.0298 6.6780 0.3518 11.8817 -22.6684 1.6475 -87.2742 -110.1791 45.7228 1.6087 -168.2894 -1.6860 -4.8117 -45.4655 23.5481 -12.4569 -5994.0945 -471.4384 -483.6518 408.2830 -593.0008 221.5650 73.0996 -110.3313 88.1667 -1032.8267 -1117.1296 -159.7604 -0.6387 -51.6332 84.6976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379500 0.000000 2.342259 2.767649 0.000000 5.901303 7.879561 5.132274 0.000000 7.495907 9.975549 7.384616 2.921703 0.000000 5.162263 7.695039 5.217407 2.371813 2.384321 0.000000 6.809999 9.612418 7.350984 4.342494 2.330747 2.345657 0.000000 1.505646 2.512510 2.837234 7.235219 8.983456 6.651993 8.301462 0.000000 2.565048 1.453307 3.059427 7.903378 9.684717 7.322259 9.008255 1.541137 0.000000 1.388120 3.417129 1.260929 4.807921 6.727872 4.446190 6.420403 2.490465 3.144088 0.000000 2.354494 4.862110 2.443995 3.589139 5.267302 2.985534 4.999051 3.771036 4.514290 1.483726 0.000000 3.633569 5.601113 2.924836 2.393557 4.469696 2.452770 4.760872 4.948886 5.529862 2.478729 1.363404 0.000000 4.901133 7.097482 4.425667 1.256821 2.999180 1.411187 3.699711 6.306570 6.961940 3.901617 2.549925 1.503139 0.000000 6.506812 9.124076 6.651768 2.998480 1.251320 1.437611 1.394756 8.008769 8.709564 5.867641 4.396689 3.837693 2.544711 0.000000 2.035872 3.417332 3.875370 7.895699 9.403817 7.084389 8.497462 1.101487 2.201341 3.315552 4.377298 5.662885 6.910315 8.363656 0.000000 2.131124 2.597697 2.840469 7.291505 9.287665 7.038373 8.828610 1.105572 2.181012 2.762496 4.083523 5.133087 6.508123 8.406927 1.810551 0.000000 3.434187 2.042393 4.126261 8.982848 10.712486 8.338988 9.927444 2.155197 1.104756 4.194956 5.547464 6.611656 8.029787 9.705149 2.378540 2.674020 0.000000 2.648762 2.142377 3.248854 7.723103 9.268695 6.898692 8.452710 2.175664 1.112659 3.167004 4.334155 5.332054 6.692562 8.245616 2.674067 3.065342 1.791081 0.000000 2.457401 5.491780 3.362815 3.979478 5.104620 2.818664 4.441199 3.958697 4.875758 2.194296 1.095878 2.167086 2.854460 4.092927 4.299724 4.391716 5.813538 4.634212 0.000000 4.029774 5.316406 2.621936 2.650275 5.130101 3.368684 5.705334 5.132692 5.531973 2.685398 2.128826 1.097174 2.200206 4.675425 5.996289 5.184130 6.630554 5.419931 3.124485 0.000000 4.568489 7.172826 4.910175 3.234571 3.247890 1.023238 2.470116 6.055148 6.667000 4.023088 2.643336 2.526144 2.073602 2.112115 6.419967 6.575037 7.645377 6.153909 2.308064 3.518564 0.000000 3.081152 0.999096 1.868997 6.963433 9.167316 6.944880 8.971561 2.622001 1.997441 2.743876 4.146483 4.743555 6.244437 8.380820 3.678893 2.610206 2.866333 2.488330 4.907139 4.372797 6.509320 0.000000 7.811670 10.627490 8.359001 5.038783 2.539429 3.273532 1.018061 9.300060 10.012995 7.435889 6.007836 5.719119 4.560946 2.060015 9.464686 9.827474 10.920972 9.440568 5.440296 6.630571 3.479140 9.985881 0.000000 6.246681 9.149350 7.066841 4.813890 3.255123 2.561208 1.018424 7.705614 8.421590 6.040020 4.704494 4.744103 3.956228 2.141944 7.806068 8.309364 9.283083 7.837677 3.995008 5.761516 2.288462 8.588949 1.751454 0.000000 1.7876243 0.2142767 0.1978752 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= 153 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4660 LenP2D= 15515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.69D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.066746945934 -756.648990928820 0.417756017113 -757.280258629669 -0.631267700848 -757.405698848828 -0.125440219159 -757.429762041517 -0.024063192690 -757.445106528352 -0.015344486834 -757.446777428008 -0.001670899656 -757.446878937401 -0.000101509393 -757.446899075749 -0.000020138348 -757.446903275697 -0.000004199948 -757.446938958003 -0.000035682306 -757.446937170070 0.000001787933 -757.446939235536 -0.000002065466 -757.446939256729 -0.000000021193 -757.446939275389 -0.000000018660 -757.446939277133 -0.000000001744 -757.446939277254 -0.000000000120 -757.446939277273 -0.000000000019 -757.446939277256 0.000000000017 -757.446939277 19 7.549215604176e+02 -3.473283984582e+03 1.112234902006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85908166e-02 -2.27738407e+00 8.05922873e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012348099 -0.014020020 -0.013385283 0.007807295 0.024032838 0.016492629 0.023315953 0.056371803 0.040165423 -0.026592529 0.024051833 -0.066598297 -0.036590849 0.048035313 -0.027732335 -0.001952142 -0.003117040 0.001834458 0.005028120 0.003793518 -0.007151855 0.004327124 -0.012577376 -0.010091528 0.010847092 -0.002122853 0.002547153 -0.027670095 -0.044267721 -0.032175273 0.020227791 -0.013534458 -0.001901493 -0.020433256 0.020437365 0.007043947 0.016605917 -0.027813156 0.064600794 0.027466696 -0.044014198 0.029544554 0.004504186 0.002579323 0.002386211 0.003828398 -0.001475882 0.002840038 -0.005504499 -0.002663790 -0.003715359 -0.002981752 -0.007795367 -0.004494226 -0.001605061 0.001800862 -0.000197957 0.005482448 -0.002055118 -0.000304852 0.001217470 0.000254856 -0.001354577 0.000531209 -0.002450428 -0.002325579 -0.005926447 0.005476662 0.001812714 0.010415031 -0.008926965 0.002160695 0.066598297 0.021071458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.468236110772 -757.468383232152 -0.000147121380 -757.468378598501 0.000004633651 -757.468384582802 -0.000005984301 -757.468440335197 -0.000055752394 -757.468439443832 0.000000891364 -757.468440487200 -0.000001043368 -757.468440529111 -0.000000041911 -757.468440544490 -0.000000015379 -757.468440545401 -0.000000000911 -757.468440545505 -0.000000000103 -757.468440545504 0.000000000000 -757.468440545520 -0.000000000016 -757.468440546 13 7.541573348035e+02 -3.460543043291e+03 1.106226300259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838046 -18.794140 -18.770226 -18.755120 -18.746414 -14.070124 -14.046022 -10.064919 -10.059652 -10.041515 -9.979845 -9.964517 -9.963265 -9.959467 -1.038314 -0.994334 -0.971673 -0.961472 -0.920870 -0.884492 -0.844223 -0.770107 -0.715282 -0.661318 -0.619650 -0.585622 -0.550527 -0.539344 -0.522561 -0.504418 -0.485274 -0.469935 -0.464023 -0.441759 -0.426163 -0.421975 -0.415295 -0.389157 -0.381134 -0.378662 -0.371642 -0.365583 -0.359988 -0.337190 -0.301235 -0.289317 -0.280371 -0.265656 -0.254541 -0.252844 -0.245790 -0.219702 -0.215233 -0.139373 -0.060260 -0.020409 0.007957 0.011980 0.022546 0.060012 0.067803 0.081288 0.086515 0.092094 0.103572 0.107720 0.121973 0.135323 0.147339 0.165286 0.168276 0.186885 0.193599 0.203526 0.212140 0.234770 0.237709 0.246697 0.254238 0.263410 0.267696 0.278922 0.288383 0.290937 0.303812 0.311462 0.325089 0.333002 0.339117 0.347189 0.351051 0.372745 0.377693 0.404907 0.413708 0.432841 0.439181 0.453506 0.469287 0.490374 0.493731 0.502905 0.508152 0.539171 0.555538 0.594730 0.631448 0.651709 0.661604 0.702289 0.712122 0.725160 0.743698 0.755324 0.761377 0.772701 0.788223 0.802083 0.824651 0.840408 0.845143 0.859373 0.864493 0.886426 0.904556 0.913929 0.967526 0.974982 0.994749 1.004160 1.034898 1.056649 1.086266 1.092543 1.114626 1.160980 1.206250 1.215628 1.280886 1.327124 1.348929 1.596634 1.633147 1.645300 1.654984 1.723702 22.254536 22.357152 22.424643 22.442501 22.520548 22.563062 22.666285 31.404909 31.435388 41.473351 41.504129 41.513764 41.517408 41.522456 29.115612 29.117004 29.116959 29.117306 29.118565 22.044782 22.046402 15.957330 15.960987 15.957864 15.958558 15.953803 15.954672 15.959995 2.483953 2.361236 2.622783 2.813517 2.521549 2.236625 2.079066 1.672176 1.699049 1.765933 1.781290 1.659432 1.673063 1.490605 1.674374 1.352614 1.647917 1.541312 1.569600 1.972136 1.450035 1.483369 1.542585 1.582216 2.181358 1.468340 2.317873 1.574902 1.613858 2.272976 2.199484 1.498850 2.297051 2.065730 2.143326 2.337323 2.279568 2.526084 2.245670 1.899626 2.254670 2.059081 1.616006 2.017647 2.262086 1.521573 1.701597 1.627855 1.352343 1.410663 1.385221 1.569883 2.097991 1.893685 2.004684 2.143368 1.303203 1.657593 1.942183 1.796075 1.732438 1.300969 1.251654 1.473370 1.371192 1.298151 1.942341 1.665357 1.889337 1.512282 1.688937 1.879658 1.940166 1.736395 1.844024 1.878035 1.941843 2.017312 1.820798 2.643279 2.395622 2.020783 2.529374 2.475948 1.953244 2.825333 2.302632 2.099962 2.762079 3.075136 1.981477 2.028101 2.625536 2.569524 2.604297 2.530843 2.609804 2.461598 2.588850 2.691345 2.704129 2.660825 2.751400 2.764602 2.813933 2.715758 2.932148 2.760794 2.931855 2.891236 3.120923 2.994009 2.754926 2.908092 2.805581 2.908927 2.816253 2.541016 2.702159 2.719275 2.814609 2.842805 2.766968 3.422132 2.918919 3.222183 3.320476 4.914496 5.059647 5.036710 5.109573 5.330312 57.409482 57.396249 57.406246 57.408914 57.382900 57.378644 57.393860 80.073794 80.076476 105.850671 105.850195 105.845754 105.841934 105.846778 7.541573348035D+02 PT1917.200S Fri Jan 5 01:20:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C H H H H H H H H H H -0.255182 -0.443521 -0.237995 -0.134904 -0.175156 -0.462342 -0.622137 -0.318336 -0.328246 0.269742 -0.289856 -0.267755 0.182679 0.264568 0.221523 0.251081 0.229741 0.208088 0.278352 0.280755 0.328596 0.370753 0.341471 0.308083 0.00000 -14.07012 -14.04602 -10.06492 -10.05965 -10.04152 -9.97984 -9.96452 -9.96326 -9.95947 -1.03831 -0.99433 -0.97167 -0.96147 -0.92087 -0.88449 -0.84422 -0.77011 -0.71528 -0.66132 -0.61965 -0.58562 -0.55053 -0.53934 -0.52256 -0.50442 -0.48527 -0.46993 -0.46402 -0.44176 -0.42616 -0.42198 -0.41529 -0.38916 -0.38113 -0.37866 -0.37164 -0.36558 -0.35999 -0.33719 -0.30123 -0.28932 -0.28037 -0.26566 -0.25454 -0.25284 -0.24579 -0.21970 -0.21523 -0.13937 -0.06026 -0.02041 0.00796 0.01198 0.02255 0.06001 0.06780 0.08129 0.08652 0.09209 0.10357 0.10772 0.12197 0.13532 0.14734 0.16529 0.16828 0.18689 0.19360 0.20353 0.21214 0.23477 0.23771 0.24670 0.25424 0.26341 0.26770 0.27892 0.28838 0.29094 0.30381 0.31146 0.32509 0.33300 0.33912 0.34719 0.35105 0.37274 0.37769 0.40491 0.41371 0.43284 0.43918 0.45351 0.46929 0.49037 0.49373 0.50291 0.50815 0.53917 0.55554 0.59473 0.63145 0.65171 0.66160 0.70229 0.71212 0.72516 0.74370 0.75532 0.76138 0.77270 0.78822 0.80208 0.82465 0.84041 0.84514 0.85937 0.86449 0.88643 0.90456 0.91393 0.96753 0.97498 0.99475 1.00416 1.03490 1.05665 1.08627 1.09254 1.11463 1.16098 1.20625 1.21563 1.28089 1.32712 1.34893 1.59663 1.63315 1.64530 1.65498 1.72370 22.25454 22.35715 22.42464 22.44250 22.52055 22.56306 22.66629 31.40491 31.43539 41.47335 41.50413 41.51376 41.51741 41.52246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83805 -18.79414 -18.77023 -18.75512 -18.74641 -14.07012 -14.04602 -10.06492 -10.05965 -10.04152 -9.97984 -9.96452 -9.96326 -9.95947 -1.03831 -0.99433 -0.97167 -0.96147 -0.92087 -0.88449 -0.84422 -0.77011 -0.71528 -0.66132 -0.61965 -0.58562 -0.55053 -0.53934 -0.52256 -0.50442 -0.48527 -0.46993 -0.46402 -0.44176 -0.42616 -0.42198 -0.41529 -0.38916 -0.38113 -0.37866 -0.37164 -0.36558 -0.35999 -0.33719 -0.30123 -0.28932 -0.28037 -0.26566 -0.25454 -0.25284 -0.24579 -0.21970 -0.21523 -0.13937 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85926 0.95319 0.89418 1.05037 1.12215 1.23809 0.25783 0.29330 0.46662 1.13233 0.85952 0.94476 0.90108 1.15909 0.95137 1.33548 0.40847 0.21364 0.53908 1.13250 0.85921 0.97034 0.86516 1.22468 1.11975 1.04109 0.37717 0.29994 0.38798 1.13258 0.85908 0.98476 0.85858 1.28357 1.07298 0.99895 0.38722 0.26700 0.32844 1.13255 0.85914 0.98079 0.84588 1.16890 1.15974 1.04554 0.32280 0.32399 0.36802 1.15919 0.83112 0.83050 0.71544 0.96789 1.01980 1.12433 0.14995 0.22789 0.41508 1.15910 0.83136 0.82236 0.72613 0.99340 0.95891 1.19482 0.24372 0.18056 0.53861 1.17448 0.81410 0.75504 0.61339 0.65239 0.97803 0.93906 0.04882 0.22277 0.11785 1.17440 0.81433 0.74415 0.59101 0.93896 0.75901 0.89493 0.20024 0.07171 0.12200 1.17462 0.81399 0.80917 0.22211 0.91619 0.79684 0.73685 0.02718 0.05555 0.14947 1.17440 0.81404 0.75945 0.52446 0.88597 0.94780 0.77629 0.08006 0.09772 0.24837 1.17449 0.81397 0.76725 0.55953 0.90845 0.96314 0.70463 0.05455 0.09846 0.20082 1.17454 0.81414 0.79495 0.23380 0.90381 0.82148 0.76510 0.04882 0.05812 0.13774 1.17452 0.81446 0.79628 0.12052 0.83999 0.85535 0.78346 0.12167 0.05430 0.14407 0.51284 0.26548 0.50719 0.24163 0.51319 0.25995 0.51028 0.28922 0.50992 0.23086 0.50203 0.21101 0.49547 0.18873 0.46747 0.15962 0.48553 0.16005 0.49274 0.19645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C H H H H H H H H H H -0.267400 -0.444816 -0.277818 -0.173157 -0.207355 -0.441199 -0.648973 -0.315930 -0.310739 0.298019 -0.308560 -0.245282 0.247505 0.295368 0.221673 0.251187 0.226853 0.200507 0.259218 0.286960 0.315796 0.372917 0.354418 0.310810 0.00000 1.37844333e-01 -3.34092037e+00 4.74734918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3504 -8.4918 1.2067 8.5842 -105.9324 -87.9768 -83.1782 12.1211 -14.2717 1.9783 -13.5699 4.3856 9.1843 12.1211 -14.2717 1.9783 -61.1952 -158.4297 22.7465 13.4131 -218.4536 2.7267 -2.4076 -45.8661 22.9923 -12.8628 -6368.4119 -839.0369 -211.1308 327.2850 -397.6517 297.8853 88.9854 -73.3759 54.5520 -1108.9495 -995.0402 -178.4963 0.0036 -66.7230 61.9647 0 -757.4684405 3.528E-9 9.057E-5 -10.0888872,3.2605935,6.8282937,9.0117611,-10.6106289,1.4708157 C01 [X(C7H10N2O5)] 0.1378443 -3.3409204 0.4747349 @ -0.000043923 0.000030322 -0.000135999 0.000171800 -0.000155462 -0.000032494 0.000005290 0.000076395 0.000021514 -0.000073382 0.000005156 0.000013686 -0.000010996 -0.000026456 -0.000024734 -0.000022235 0.000197091 -0.000091176 -0.000098549 0.000127979 -0.000151860 -0.000088562 0.000047124 0.000089379 0.000088872 0.000156190 0.000043668 -0.000049970 -0.000199710 0.000032011 -0.000025570 0.000183824 0.000036501 0.000224271 -0.000076616 0.000000038 -0.000055442 -0.000221770 0.000091857 0.000183206 -0.000202070 0.000095451 -0.000013829 0.000075533 0.000051556 0.000009254 0.000007588 -0.000104873 -0.000040460 0.000019922 0.000007694 -0.000020858 -0.000042588 0.000045508 0.000002938 -0.000031935 -0.000021660 0.000000706 -0.000024721 -0.000001546 0.000048051 0.000048027 -0.000022929 -0.000160281 -0.000055149 -0.000017747 -0.000029090 -0.000010887 0.000060988 -0.000001241 0.000072212 0.000015166 192.0852999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000229912 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29731.inp" -scrdir="/scratch/" chk=000229912-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 000229912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000092 0.193137 0.034727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.6909847292 160 376 160 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379499 0.000000 2.342260 2.767649 0.000000 5.901304 7.879561 5.132273 0.000000 7.495907 9.975549 7.384615 2.921703 0.000000 5.162264 7.695039 5.217407 2.371813 2.384321 0.000000 6.810000 9.612418 7.350984 4.342494 2.330747 2.345657 0.000000 1.505646 2.512510 2.837234 7.235219 8.983455 6.651993 8.301463 0.000000 2.565047 1.453307 3.059427 7.903377 9.684716 7.322259 9.008255 1.541137 0.000000 1.388121 3.417130 1.260929 4.807921 6.727872 4.446190 6.420403 2.490465 3.144088 0.000000 2.354494 4.862109 2.443994 3.589139 5.267302 2.985534 4.999052 3.771035 4.514289 1.483726 0.000000 3.633569 5.601113 2.924836 2.393557 4.469696 2.452770 4.760872 4.948885 5.529861 2.478729 1.363404 0.000000 4.901134 7.097481 4.425667 1.256821 2.999180 1.411187 3.699712 6.306570 6.961939 3.901617 2.549925 1.503138 0.000000 6.506813 9.124077 6.651768 2.998480 1.251319 1.437611 1.394757 8.008769 8.709564 5.867641 4.396689 3.837693 2.544712 0.000000 2.035871 3.417331 3.875370 7.895699 9.403816 7.084389 8.497462 1.101487 2.201341 3.315552 4.377297 5.662885 6.910315 8.363656 0.000000 2.131124 2.597698 2.840470 7.291506 9.287665 7.038374 8.828610 1.105572 2.181012 2.762497 4.083523 5.133087 6.508124 8.406927 1.810550 0.000000 3.434186 2.042393 4.126261 8.982848 10.712486 8.338988 9.927444 2.155197 1.104757 4.194957 5.547463 6.611656 8.029787 9.705149 2.378540 2.674020 0.000000 2.648761 2.142376 3.248854 7.723103 9.268694 6.898692 8.452710 2.175663 1.112659 3.167003 4.334155 5.332054 6.692561 8.245615 2.674066 3.065343 1.791081 0.000000 2.457400 5.491779 3.362814 3.979479 5.104620 2.818664 4.441200 3.958696 4.875757 2.194296 1.095878 2.167085 2.854460 4.092928 4.299724 4.391716 5.813537 4.634211 0.000000 4.029774 5.316405 2.621935 2.650275 5.130101 3.368684 5.705334 5.132691 5.531972 2.685397 2.128826 1.097174 2.200206 4.675425 5.996288 5.184130 6.630553 5.419930 3.124484 0.000000 4.568489 7.172826 4.910175 3.234571 3.247889 1.023238 2.470116 6.055148 6.667000 4.023088 2.643337 2.526145 2.073602 2.112115 6.419967 6.575037 7.645377 6.153909 2.308065 3.518564 0.000000 3.081152 0.999096 1.868997 6.963433 9.167316 6.944880 8.971561 2.622000 1.997440 2.743875 4.146482 4.743555 6.244437 8.380820 3.678893 2.610206 2.866334 2.488330 4.907139 4.372796 6.509321 0.000000 7.811670 10.627490 8.359001 5.038783 2.539428 3.273532 1.018060 9.300060 10.012994 7.435888 6.007836 5.719119 4.560946 2.060015 9.464685 9.827473 10.920972 9.440568 5.440296 6.630571 3.479139 9.985881 0.000000 6.246681 9.149350 7.066841 4.813890 3.255123 2.561208 1.018424 7.705614 8.421589 6.040020 4.704494 4.744103 3.956228 2.141944 7.806068 8.309364 9.283083 7.837677 3.995008 5.761516 2.288462 8.588949 1.751454 0.000000 C7H10N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,7,6,2,4,3,5,1/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:24OOO1O1O1NNCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7876242 0.2142767 0.1978752 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= 5460 NPrTT= 28290 LenC2= 4660 LenP2D= 15515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.69D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.070561399300 -756.225602740822 0.844958658478 -756.944654234511 -0.719051493689 -757.365466424554 -0.420812190044 -757.404501097525 -0.039034672971 -757.463168715375 -0.058667617850 -757.467559169761 -0.004390454386 -757.468297500582 -0.000738330822 -757.468403816113 -0.000106315531 -757.468431814299 -0.000027998186 -757.468434231104 -0.000002416805 -757.468449351853 -0.000015120749 -757.468449072772 0.000000279081 -757.468449470207 -0.000000397435 -757.468449485862 -0.000000015655 -757.468449504382 -0.000000018520 -757.468449508110 -0.000000003728 -757.468449508185 -0.000000000075 -757.468449508226 -0.000000000041 -757.468449508214 0.000000000012 -757.468449508 20 7.541572924587e+02 -3.460543042433e+03 1.106226315737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047471. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.17D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 1.38D+02 1.65D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 4.37D-01 9.43D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 2.71D-04 1.42D-03. 53 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 4.23D-08 2.81D-05. 7 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 3.67D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 5.19D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.087 11.826 113.863 1.693 0.993 60.968 267.586 53.214 258.602 -1.234 4.288 95.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT749.800S Fri Jan 5 01:23:32 2018 -18.83805 -18.79415 -18.77023 -18.75512 -18.74641 -14.07012 -14.04602 -10.06493 -10.05965 -10.04151 -9.97985 -9.96452 -9.96327 -9.95946 -1.03832 -0.99433 -0.97167 -0.96147 -0.92087 -0.88449 -0.84422 -0.77011 -0.71528 -0.66132 -0.61965 -0.58562 -0.55053 -0.53934 -0.52256 -0.50442 -0.48528 -0.46993 -0.46403 -0.44176 -0.42616 -0.42198 -0.41529 -0.38916 -0.38113 -0.37866 -0.37164 -0.36558 -0.35999 -0.33719 -0.30124 -0.28932 -0.28037 -0.26566 -0.25454 -0.25284 -0.24579 -0.21970 -0.21523 -0.13937 -0.06026 -0.02041 0.00796 0.01198 0.02255 0.06001 0.06780 0.08129 0.08651 0.09209 0.10357 0.10772 0.12197 0.13532 0.14734 0.16529 0.16830 0.18689 0.19360 0.20353 0.21215 0.23479 0.23772 0.24670 0.25423 0.26342 0.26772 0.27890 0.28838 0.29093 0.30384 0.31149 0.32508 0.33299 0.33913 0.34717 0.35106 0.37273 0.37767 0.40491 0.41370 0.43284 0.43917 0.45351 0.46926 0.49037 0.49373 0.50291 0.50814 0.53917 0.55554 0.59471 0.63145 0.65172 0.66160 0.70227 0.71211 0.72516 0.74370 0.75532 0.76137 0.77270 0.78825 0.80208 0.82465 0.84041 0.84515 0.85938 0.86450 0.88644 0.90456 0.91394 0.96753 0.97498 0.99476 1.00418 1.03490 1.05666 1.08626 1.09255 1.11463 1.16099 1.20624 1.21562 1.28085 1.32716 1.34894 1.59662 1.63317 1.64532 1.65499 1.72369 22.25453 22.35715 22.42464 22.44251 22.52055 22.56307 22.66628 31.40491 31.43539 41.47335 41.50413 41.51377 41.51740 41.52246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C H H H H H H H H H H -0.267389 -0.444827 -0.277785 -0.173183 -0.207406 -0.441229 -0.648982 -0.315898 -0.310787 0.297949 -0.308530 -0.245326 0.247593 0.295417 0.221676 0.251194 0.226856 0.200522 0.259202 0.286974 0.315799 0.372924 0.354422 0.310813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.267389 -0.071903 -0.277785 -0.173183 -0.207406 -0.125430 0.016253 0.156971 0.116591 0.297949 -0.049328 0.041648 0.247593 0.295417 0.00000 4.14509768e-01 3.35148386e+00 4.24942748e-02 1.77086539e+02 1.18262036e+01 1.13862821e+02 1.69258180e+00 9.93483971e-01 6.09683361e+01 -11.9466 -0.0005 0.0002 0.0004 1.4308 4.4814 10.0570 28.0664 42.3013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.0854 27.5885 42.2943 56.9697 92.9174 103.7090 122.3046 166.3914 177.4543 196.4256 219.0618 261.9062 322.5054 353.6990 370.7058 403.9362 455.6972 466.7869 530.4869 551.3525 611.8531 621.6848 629.5486 660.2497 694.2775 715.0135 739.4859 783.3074 870.2446 879.2170 902.7347 925.8570 992.6826 999.0595 1006.5354 1049.3389 1052.8875 1062.1192 1144.6970 1192.1171 1201.4963 1247.7707 1255.3543 1288.1038 1301.4501 1344.8989 1354.6035 1412.2117 1437.8706 1441.3552 1456.2325 1603.9360 1612.1679 1615.0881 1641.3300 1697.8723 2947.3502 3025.2744 3055.0602 3114.2699 3143.7451 3150.4978 3414.6781 3520.0003 3532.2826 3684.6268 5.8174 6.2593 6.5356 6.0620 5.0153 4.0103 5.4244 2.6210 5.5387 5.1968 4.1909 10.1076 4.3444 1.4389 2.7236 3.3315 4.3004 3.4912 3.4335 1.1713 1.7564 1.6964 1.3903 3.4498 4.2139 8.2903 8.2004 3.5985 3.1954 3.6253 2.7054 2.9880 1.1990 3.9262 2.7540 3.0232 2.0225 2.7718 2.6391 1.0739 2.7011 1.1949 1.2971 1.8379 2.7581 1.2585 1.3173 1.1993 1.1074 2.1045 1.0780 7.7984 1.4265 3.5070 5.9269 6.1830 1.0691 1.0606 1.0934 1.1054 1.0972 1.0867 1.0658 1.0727 1.0496 1.1040 0.0001 0.0028 0.0069 0.0116 0.0255 0.0254 0.0478 0.0428 0.1028 0.1181 0.1185 0.4085 0.2662 0.1061 0.2205 0.3203 0.5261 0.4482 0.5693 0.2098 0.3874 0.3863 0.3246 0.8861 1.1967 2.4972 2.6421 1.3009 1.4258 1.6512 1.2990 1.5091 0.6961 2.3089 1.6439 1.9613 1.3210 1.8423 2.0374 0.8992 2.2974 1.0961 1.2043 1.7967 2.7525 1.3412 1.4241 1.4092 1.3490 2.5760 1.3469 11.8203 2.1845 5.3899 9.4074 10.5017 5.4717 5.7191 6.0128 6.3164 6.3887 6.3549 7.3217 7.8313 7.7162 8.8310 11.6610 1.0815 2.5160 2.1870 0.7270 7.4065 5.8737 5.7633 0.8389 2.4099 8.0857 11.4139 9.9882 43.9210 17.7413 3.2523 13.9267 28.9624 24.5698 247.6839 6.2232 53.3942 171.3769 18.2771 8.9406 5.4823 58.8819 14.9579 14.5743 27.9968 8.7409 19.5289 50.7290 11.8863 80.7827 77.6921 17.4715 5.0491 233.3965 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