Gaussian 09 GINC-KIMIK2035 CBGUSER 000079787 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16080.inp" -scrdir="/scratch/" chk=000079787.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 4 15 5 7 10 7 14 6 8 9 11 12 13 1.2307 1.4015 0.9722 1.4432 1.3911 1.0153 1.3793 1.013 1.5153 1.094 1.094 1.0953 1.0954 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 2 7 3 3 3 6 6 8 5 5 5 11 11 12 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 7 10 10 7 14 14 6 8 9 8 9 9 11 12 13 12 13 13 3 4 4 100.1745 122.4777 118.6849 118.8373 115.8172 117.3252 125.6614 109.7295 107.9297 107.9284 111.2792 111.2761 108.5781 113.6058 113.6014 107.0429 113.3634 104.019 104.0087 124.1419 124.3181 111.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 10 10 10 5 5 10 10 2 2 14 14 3 3 3 8 8 8 9 9 9 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 14 6 8 9 6 8 9 1 4 1 4 1 3 1 3 11 12 13 11 12 13 11 12 13 95.8059 -95.971 -0.004 121.4132 -121.4167 179.8783 -58.7045 58.4656 0.006 179.436 -179.8761 -0.4461 -0.0017 -179.4305 -167.106 13.4652 -65.7692 65.7765 179.9963 174.8474 -53.6069 60.6128 53.6107 -174.8436 -60.6238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1669 LenP2D= 6281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.00D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00291 0.00547 0.00842 0.00966 0.01695 0.02936 0.04777 0.04988 0.05371 0.05553 0.05773 0.10026 0.12861 0.13728 0.15060 0.15231 0.16030 0.16163 0.19215 0.21610 0.23294 0.24203 0.25809 0.29904 0.31185 0.33992 0.34198 0.34391 0.34785 0.35264 0.35609 0.42729 0.44608 0.45566 0.46127 0.49266 0.56190 0.79477 RFO step: Lambda=-7.60686105D-08. 1 2 3 0.00245202 0.00000468 0.00000000 0.00000411 0.00000342 0.00000342 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.41732 2.76047 1.91645 2.78724 2.61159 1.93018 2.66634 1.93614 2.91231 2.09485 2.08378 2.08586 2.09085 2.08850 1.76130 2.12678 2.06680 2.08195 1.97829 1.89487 2.12303 1.96075 1.91450 1.85408 1.92344 1.93533 1.87258 1.93320 1.94857 1.92041 1.89018 1.89114 1.87850 2.18425 2.07505 2.02291 0.13371 2.54917 2.19338 -1.94416 0.07444 -1.08186 1.06378 3.08238 0.02774 3.12115 -2.97907 0.11433 -0.16438 3.02222 -2.47392 0.71267 -1.05421 1.05378 3.13840 3.08837 -1.08683 0.99779 1.01757 3.12556 -1.07300 0.00001 -0.00001 -0.00006 0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00009 0.00010 0.00010 0.00009 0.00001 -0.00055 -0.00014 -0.00009 0.00002 -0.00004 0.00001 0.00001 -0.00005 -0.00016 -0.00034 -0.00017 0.00024 0.00032 0.00042 0.00142 -0.00060 0.00010 0.00043 0.00011 0.00016 -0.00018 -0.00004 -0.00017 0.00018 -0.00005 0.00002 0.00008 -0.00021 -0.00004 0.00026 0.00029 0.00315 0.00355 0.00334 0.00342 0.00164 0.00144 0.00151 -0.00124 -0.00086 0.00072 0.00110 0.00013 -0.00022 -0.00260 -0.00295 0.00037 0.00016 0.00026 0.00058 0.00037 0.00047 0.00063 0.00042 0.00052 0.00006 -0.00020 -0.00015 0.00002 0.00005 0.00001 -0.00006 -0.00004 0.00000 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00023 0.00004 -0.00016 -0.00003 0.00022 -0.00004 0.00018 -0.00005 0.00016 -0.00017 -0.00004 0.00010 0.00000 -0.00008 0.00011 0.00003 -0.00005 0.00007 -0.00007 0.00000 -0.00002 0.00003 0.00085 0.00129 0.00191 0.00193 0.00192 0.00058 0.00060 0.00059 -0.00155 -0.00140 -0.00020 -0.00005 -0.00102 -0.00117 -0.00143 -0.00158 0.00018 0.00013 0.00012 0.00004 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00008 -0.00011 -0.00004 0.00012 0.00014 0.00002 -0.00061 -0.00018 -0.00009 0.00006 -0.00002 0.00001 0.00004 -0.00006 -0.00039 -0.00029 -0.00032 0.00023 0.00054 0.00038 0.00160 -0.00065 0.00026 0.00027 0.00007 0.00026 -0.00017 -0.00012 -0.00006 0.00020 -0.00010 0.00009 0.00000 -0.00020 -0.00006 0.00029 0.00114 0.00444 0.00545 0.00527 0.00534 0.00222 0.00204 0.00211 -0.00279 -0.00225 0.00052 0.00105 -0.00089 -0.00139 -0.00404 -0.00453 0.00055 0.00029 0.00039 0.00062 0.00037 0.00046 0.00063 0.00037 0.00047 2.41741 2.76036 1.91640 2.78736 2.61173 1.93020 2.66573 1.93596 2.91222 2.09491 2.08376 2.08587 2.09089 2.08844 1.76092 2.12649 2.06649 2.08217 1.97883 1.89525 2.12463 1.96010 1.91476 1.85435 1.92350 1.93559 1.87241 1.93308 1.94851 1.92062 1.89008 1.89122 1.87851 2.18405 2.07499 2.02320 0.13485 2.55362 2.19883 -1.93889 0.07978 -1.07965 1.06582 3.08449 0.02496 3.11889 -2.97855 0.11538 -0.16527 3.02083 -2.47796 0.70814 -1.05366 1.05407 3.13879 3.08899 -1.08647 0.99826 1.01820 3.12593 -1.07253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000019 0.008542 0.002452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.052293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 4 15 5 7 10 7 14 6 8 9 11 12 13 1.2792 1.4608 1.0141 1.4749 1.382 1.0214 1.411 1.0246 1.5411 1.1085 1.1027 1.1038 1.1064 1.1052 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 5 5 7 2 2 7 3 3 3 6 6 8 5 5 5 11 11 12 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 7 10 10 7 14 14 6 8 9 8 9 9 11 12 13 12 13 13 3 4 4 100.9152 121.8556 118.4191 119.2867 113.3478 108.5679 121.6407 112.3427 109.6926 106.2312 110.2049 110.8864 107.2911 110.7641 111.6447 110.0316 108.2994 108.3543 107.6304 125.1485 118.8914 115.9042 -DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 15 15 7 7 7 10 10 10 5 5 10 10 2 2 14 14 3 3 3 8 8 8 9 9 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 7 14 6 8 9 6 8 9 1 4 1 4 1 3 1 3 11 12 13 11 12 13 11 12 7.6609 146.057 125.6713 -111.3923 4.265 -61.9863 60.9501 176.6074 1.5897 178.8286 -170.6882 6.5507 -9.418 173.1604 -141.7453 40.8332 -60.4019 60.3769 179.8172 176.9503 -62.2709 57.1694 58.3024 179.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.04429999999999 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.694684 0.000000 2.317638 3.575231 0.000000 2.308947 1.401474 2.290493 0.000000 2.863664 4.832197 1.443179 3.659757 0.000000 2.380649 4.932165 2.419818 4.088422 1.515336 0.000000 1.230708 2.355915 1.391077 1.379312 2.484729 2.713503 0.000000 3.611473 5.454648 2.061950 4.241423 1.093983 2.167090 3.181060 0.000000 3.611495 5.446151 2.061981 4.236162 1.094047 2.167100 3.181112 1.776619 0.000000 3.202058 3.817356 1.015317 2.419390 2.126096 3.366395 2.080484 2.460539 2.459209 0.000000 2.199670 4.739283 2.773572 4.063963 2.196631 1.095299 2.747188 3.100235 2.521795 3.730404 0.000000 2.199747 4.749418 2.773619 4.069688 2.196658 1.095403 2.747217 2.521776 3.100319 3.731360 1.830620 0.000000 3.438662 6.028398 3.347757 5.174350 2.116577 1.098891 3.804710 2.466690 2.466751 4.202703 1.729270 1.729232 0.000000 3.230680 2.072146 2.536445 1.013030 3.977525 4.705962 2.134935 4.405082 4.473415 2.240814 4.802979 4.737518 5.749353 0.000000 3.021709 0.972230 3.884260 1.841396 5.113491 5.204148 2.724640 5.868795 5.564150 4.103896 4.827636 5.186104 6.283387 2.461566 0.000000 6.7878934 1.6040725 1.3261788 -9.92701 -9.86320 -1.02509 -0.95400 -0.85081 -0.78002 -0.67176 -0.58451 -0.54959 -0.51035 -0.50659 -0.42859 -0.41816 -0.39415 -0.35427 -0.33956 -0.32807 -0.31213 -0.30381 -0.26103 -0.21237 -0.19718 -0.19038 0.01660 0.02417 0.04454 0.08169 0.09057 0.11720 0.12856 0.14893 0.17673 0.18934 0.20426 0.21686 0.24323 0.25555 0.26901 0.29545 0.30594 0.32444 0.36547 0.37008 0.38643 0.40563 0.45810 0.47479 0.50677 0.54080 0.56802 0.59168 0.61200 0.63947 0.67464 0.73245 0.76559 0.79881 0.81428 0.83669 0.89941 0.90856 0.91867 0.96085 1.00322 1.02761 1.07953 1.09757 1.11519 1.16340 1.31963 1.35184 1.42388 1.62683 1.73185 22.36971 22.52710 22.66927 31.43317 31.48388 41.44943 41.57700 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 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 -18.80955 -18.71148 -14.05649 -14.01056 -10.01485 -9.92701 -9.86320 -1.02509 -0.95400 -0.85081 -0.78002 -0.67176 -0.58451 -0.54959 -0.51035 -0.50659 -0.42859 -0.41816 -0.39415 -0.35427 -0.33956 -0.32807 -0.31213 -0.30381 -0.26103 -0.21237 -0.19718 -0.19038 0.01660 0.02417 0.04454 0.08169 0.09057 0.11720 0.12856 0.14893 0.17673 0.18934 0.20426 0.21686 0.24323 0.25555 0.26901 0.29545 0.30594 0.32444 0.36547 0.37008 0.38643 0.40563 0.45810 0.47479 0.50677 0.54080 0.56802 0.59168 0.61200 0.63947 0.67464 0.73245 0.76559 0.79881 0.81428 0.83669 0.89941 0.90856 0.91867 0.96085 1.00322 1.02761 1.07953 1.09757 1.11519 1.16340 1.31963 1.35184 1.42388 1.62683 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13244 0.85924 0.97067 0.83449 1.30318 1.03851 1.07635 0.41497 0.21765 0.40092 1.13250 0.85921 0.96823 0.92824 1.09000 1.19188 1.11244 0.34842 0.40038 0.31218 1.15905 0.83133 0.81821 0.67536 0.95838 0.95916 1.22760 0.10981 0.13759 0.51785 1.15912 0.83120 0.82781 0.68967 0.87733 0.92614 1.28785 0.12571 0.15271 0.51608 1.17429 0.81432 0.73856 0.58718 0.77716 0.92161 0.95621 0.07716 0.11248 0.18919 1.17421 0.81430 0.72927 0.67356 0.92518 0.85243 0.94591 0.19464 0.09327 0.25853 1.17442 0.81454 0.79543 0.07046 0.86102 0.87985 0.79159 0.06143 0.06006 0.15470 0.52256 0.26417 0.52260 0.26522 0.50436 0.21872 0.51128 0.24465 0.51095 0.24069 0.51752 0.28696 0.49680 0.20451 0.49764 0.13858 0.1169 4.7897 1.5024 5.0212 -39.0570 -40.1344 -41.0600 -2.7617 -5.1582 -1.3132 1.0268 -0.0506 -0.9762 -2.7617 -5.1582 -1.3132 -17.6413 16.3980 0.4052 -6.8505 6.1934 15.6748 -8.4950 -2.8124 -1.1110 3.2185 -813.4737 -199.6200 -53.0134 6.2571 -46.4466 0.0603 -0.7942 -1.7621 0.1824 -163.9166 -131.8412 -45.3206 -7.6901 1.8532 5.4981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.625020 0.000000 2.362565 3.658120 0.000000 2.317593 1.460777 2.367376 0.000000 2.904415 4.895106 1.474945 3.751085 0.000000 4.096859 5.907514 2.505742 4.737211 1.541128 0.000000 1.279193 2.399662 1.381992 1.410966 2.497394 3.625786 0.000000 3.559779 5.516134 2.122799 4.327436 1.108547 2.187247 3.163300 0.000000 2.396321 4.794360 2.073785 3.917185 1.102687 2.191508 2.516552 1.780855 0.000000 3.252838 3.970604 1.021408 2.529461 2.157011 2.850035 2.081877 2.536956 2.996047 0.000000 4.032428 5.693315 2.784097 4.664261 2.190792 1.103791 3.632796 3.106863 2.533276 3.199354 0.000000 4.813401 6.286746 2.798483 4.982376 2.203897 1.106432 4.089726 2.565738 3.118397 2.733055 1.791497 0.000000 4.777682 6.836717 3.453193 5.722493 2.182512 1.105187 4.510912 2.508174 2.543047 3.856740 1.791106 1.785035 0.000000 3.183759 2.033900 2.679373 1.024559 4.129057 4.847601 2.134775 4.753053 4.477214 2.522685 4.691163 4.911719 5.910316 0.000000 1.951817 1.014140 3.614835 1.929608 4.624550 5.712114 2.237347 5.262988 4.306431 4.167199 5.494236 6.255738 6.537841 2.730610 0.000000 7.4917497 1.2325449 1.1290427 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1654 LenP2D= 6144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.08D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.308039562065 -378.085598700758 0.222440861307 -378.457314008828 -0.371715308070 -378.521866350802 -0.064552341974 -378.528993823426 -0.007127472624 -378.531249306510 -0.002255483084 -378.531343525660 -0.000094219150 -378.531350929385 -0.000007403726 -378.531317739467 0.000033189918 -378.531317411451 0.000000328016 -378.531317875483 -0.000000464032 -378.531317882130 -0.000000006647 -378.531317887522 -0.000000005393 -378.531317887943 -0.000000000421 -378.531317887954 -0.000000000011 -378.531317887956 -0.000000000002 -378.531317888 16 3.775039744633e+02 -1.537387763426e+03 4.565605762279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59945759e-02 1.88442633e+00 5.91079995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.023548885 -0.040780554 0.003372500 -0.017512251 0.001161177 -0.014340696 -0.018100241 0.007864223 -0.000762658 0.000451370 0.010241478 0.001091997 -0.002877858 -0.000208781 -0.000789620 0.044642185 -0.012621599 0.000128840 0.012986231 0.032180295 -0.004634950 0.009340002 0.001497016 -0.006861391 0.009051152 0.001654881 0.006961800 0.000043264 0.004904928 0.000690543 -0.004880013 -0.001169752 -0.003516138 -0.005035725 -0.001109574 0.003522963 0.012966339 0.002860343 0.000031484 -0.004139800 0.006069599 -0.004759132 -0.013385771 -0.012543679 0.019864459 0.044642185 0.013317245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -378.570924833809 -378.571084110154 -0.000159276345 -378.571080835138 0.000003275016 -378.571085588357 -0.000004753219 -378.571084308045 0.000001280311 -378.571084057391 0.000000250654 -378.571084400210 -0.000000342819 -378.571084400484 -0.000000000274 -378.571084408997 -0.000000008514 -378.571084409107 -0.000000000110 -378.571084409111 -0.000000000005 -378.571084409108 0.000000000003 -378.571084409 12 3.768845572236e+02 -1.508120228999e+03 4.420194796931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.791552 -18.745113 -14.065871 -14.036701 -10.034181 -9.943318 -9.900292 -1.001507 -0.939667 -0.860818 -0.776455 -0.690291 -0.591797 -0.555845 -0.535391 -0.470811 -0.441175 -0.409152 -0.392656 -0.364650 -0.363050 -0.340958 -0.324675 -0.319150 -0.294483 -0.236270 -0.225669 -0.183764 -0.013540 0.005243 0.044567 0.077678 0.093562 0.102579 0.104685 0.142017 0.150907 0.161666 0.166208 0.189894 0.207582 0.237287 0.247018 0.266811 0.269157 0.291397 0.326872 0.349670 0.363454 0.388955 0.413937 0.448736 0.476842 0.506994 0.550142 0.570771 0.583032 0.626649 0.652975 0.684205 0.734538 0.784644 0.807207 0.833945 0.862696 0.892417 0.918271 0.940387 0.973477 0.997312 1.021369 1.062074 1.081475 1.126196 1.210762 1.336560 1.382135 1.586544 1.635245 22.339285 22.506528 22.613320 31.414879 31.464577 41.447437 41.527844 29.119139 29.118601 22.047484 22.046585 15.959906 15.959763 15.957359 2.280280 2.622083 2.118330 2.234896 1.576174 1.609236 1.626053 1.501299 1.803308 1.359421 1.160931 1.462230 2.095667 1.510069 1.196025 2.226334 1.186662 1.964860 2.340965 2.049454 2.309164 2.345723 2.743946 1.445538 1.408326 1.172088 1.358640 1.620062 1.840101 0.868812 1.026373 1.432271 1.316592 2.033547 1.145422 1.308794 1.382446 1.649760 1.582307 1.996139 1.568113 2.101341 2.071925 2.781012 2.239317 3.135346 2.157184 2.372896 2.633366 2.416431 2.205116 2.288797 2.314800 2.438715 2.725536 2.841493 2.802417 2.897201 2.921162 2.700339 2.935823 2.804785 2.741126 2.576749 2.547790 2.616576 2.627064 2.965708 3.604866 3.658564 4.747084 5.079657 57.398933 57.408813 57.379601 80.072224 80.074142 105.851922 105.846939 3.768845572236D+02 PT1164.100S 2017-06-12T05:05:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.248412 -0.343465 -0.394339 -0.393620 -0.348145 -0.661310 0.336512 0.213267 0.212178 0.276920 0.244066 0.248363 0.195517 0.298690 0.363779 0.00000 -9.94332 -9.90029 -1.00151 -0.93967 -0.86082 -0.77645 -0.69029 -0.59180 -0.55584 -0.53539 -0.47081 -0.44117 -0.40915 -0.39266 -0.36465 -0.36305 -0.34096 -0.32468 -0.31915 -0.29448 -0.23627 -0.22567 -0.18376 -0.01354 0.00524 0.04457 0.07768 0.09356 0.10258 0.10468 0.14202 0.15091 0.16167 0.16621 0.18989 0.20758 0.23729 0.24702 0.26681 0.26916 0.29140 0.32687 0.34967 0.36345 0.38896 0.41394 0.44874 0.47684 0.50699 0.55014 0.57077 0.58303 0.62665 0.65298 0.68421 0.73454 0.78464 0.80721 0.83395 0.86270 0.89242 0.91827 0.94039 0.97348 0.99731 1.02137 1.06207 1.08147 1.12620 1.21076 1.33656 1.38214 1.58654 1.63525 22.33928 22.50653 22.61332 31.41488 31.46458 41.44744 41.52784 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 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 -18.79155 -18.74511 -14.06587 -14.03670 -10.03418 -9.94332 -9.90029 -1.00151 -0.93967 -0.86082 -0.77645 -0.69029 -0.59180 -0.55584 -0.53539 -0.47081 -0.44117 -0.40915 -0.39266 -0.36465 -0.36305 -0.34096 -0.32468 -0.31915 -0.29448 -0.23627 -0.22567 -0.18376 -0.01354 0.00524 0.04457 0.07768 0.09356 0.10258 0.10468 0.14202 0.15091 0.16167 0.16621 0.18989 0.20758 0.23729 0.24702 0.26681 0.26916 0.29140 0.32687 0.34967 0.36345 0.38896 0.41394 0.44874 0.47684 0.50699 0.55014 0.57077 0.58303 0.62665 0.65298 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13252 0.85923 0.96885 0.86745 1.27099 1.08870 1.02026 0.48228 0.40677 0.25427 1.13256 0.85920 0.96828 0.92855 0.97963 1.33936 1.04555 0.36253 0.51574 0.28153 1.15910 0.83130 0.81952 0.69192 0.94553 1.16947 1.00960 0.10544 0.43094 0.21595 1.15940 0.83092 0.84982 0.74120 0.84561 1.22573 0.93474 0.10137 0.47595 0.14516 1.17432 0.81435 0.73355 0.61894 0.78090 0.92631 0.92513 0.05158 0.15902 0.14521 1.17426 0.81439 0.72719 0.67439 0.91049 0.89912 0.89676 0.19769 0.17907 0.17850 1.17447 0.81456 0.79628 0.11881 0.85402 0.79331 0.85567 0.04787 0.15557 0.07604 0.51414 0.26724 0.50762 0.22969 0.49555 0.20688 0.50898 0.25942 0.51060 0.28635 0.50853 0.26883 0.49401 0.20131 0.46077 0.15939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.351330 -0.412919 -0.378772 -0.309885 -0.329303 -0.651867 0.313396 0.218619 0.262685 0.297563 0.231601 0.203058 0.222636 0.304676 0.379841 0.00000 1.23260378e+00 1.66500592e-02 -1.41106409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1330 0.0423 -3.5866 4.7624 -45.7176 -43.8311 -42.4853 3.1077 2.1882 -2.0001 -1.7062 0.1802 1.5260 3.1077 2.1882 -2.0001 41.2737 -31.7404 -45.9151 7.2043 -18.2519 -10.4475 -5.3406 -5.6062 -13.3890 1.4170 -1086.0727 -132.2240 -218.8482 105.7067 86.4811 87.5259 -13.6064 75.9497 -17.9457 -198.3947 -171.3693 -54.6475 -14.4025 28.2437 25.6662 0 -378.5710844 3.505E-9 3.501E-5 -1.2685543,0.1340011,1.1345532,2.3104907,1.6268958,-1.4870262 C01 [X(C3H8N2O2)] 1.2326038 0.0166501 -1.4110641 @ 0.000001601 0.000004839 0.000008716 0.000021848 -0.000013044 0.000035142 0.000024054 -0.000105804 -0.000113134 0.000028935 -0.000083718 0.000037633 0.000013161 0.000036139 0.000047532 -0.000000376 0.000007719 0.000002792 -0.000057186 0.000058314 0.000033929 0.000005602 -0.000000286 -0.000000242 0.000004271 0.000001384 0.000011844 0.000001971 0.000028712 0.000002691 -0.000013273 -0.000003361 0.000000276 -0.000002326 -0.000000847 -0.000008715 -0.000007832 -0.000003291 -0.000008447 -0.000002452 0.000050349 0.000003506 -0.000017999 0.000022894 -0.000053524 96.04429999999999 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079787 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8960.inp" -scrdir="/scratch/" chk=000079787-Freq.chk nprocshared=8 mem=31GB #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 000079787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (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| 0.000194 0.000051 0.075304 0.032266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.290558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 310.6450897941 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.625020 0.000000 2.362565 3.658119 0.000000 2.317594 1.460777 2.367375 0.000000 2.904415 4.895106 1.474945 3.751085 0.000000 4.096859 5.907514 2.505743 4.737212 1.541129 0.000000 1.279193 2.399662 1.381992 1.410967 2.497394 3.625786 0.000000 3.559779 5.516133 2.122799 4.327436 1.108547 2.187247 3.163300 0.000000 2.396321 4.794359 2.073785 3.917185 1.102687 2.191509 2.516551 1.780854 0.000000 3.252839 3.970603 1.021408 2.529461 2.157011 2.850036 2.081877 2.536956 2.996047 0.000000 4.032427 5.693314 2.784097 4.664261 2.190793 1.103791 3.632796 3.106863 2.533276 3.199354 0.000000 4.813401 6.286746 2.798484 4.982376 2.203897 1.106432 4.089726 2.565738 3.118398 2.733055 1.791498 0.000000 4.777682 6.836717 3.453193 5.722493 2.182512 1.105187 4.510912 2.508174 2.543048 3.856741 1.791107 1.785035 0.000000 3.183759 2.033899 2.679373 1.024559 4.129058 4.847602 2.134775 4.753053 4.477214 2.522686 4.691163 4.911719 5.910316 0.000000 1.951817 1.014141 3.614835 1.929609 4.624550 5.712115 2.237348 5.262989 4.306431 4.167200 5.494236 6.255739 6.537842 2.730611 0.000000 C3H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,3,4,1,2/CRV:3.3,6.1/rA:15O1ONNCCC3HHHHHHHH/rB:;;s2;s3;s5;s1s3s4;s5;s5;s3;s6;s6;s6;s4;s2;/rC:;;;;;;;;;;;;;;; 7.4917463 1.2325449 1.1290427 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= 1711 NPrTT= 8686 LenC2= 1654 LenP2D= 6144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.08D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.375701626108 -378.244118531535 0.131583094573 -378.500250306163 -0.256131774629 -378.544604343183 -0.044354037019 -378.563931912804 -0.019327569621 -378.570731889148 -0.006799976343 -378.571021599009 -0.000289709862 -378.571034928416 -0.000013329406 -378.571035783696 -0.000000855281 -378.571071813597 -0.000036029900 -378.571071699235 0.000000114362 -378.571071900046 -0.000000200812 -378.571071909770 -0.000000009723 -378.571071917774 -0.000000008004 -378.571071918168 -0.000000000394 -378.571071918180 -0.000000000012 -378.571071918180 0.000000000000 -378.571071918 17 3.768846136884e+02 -1.508120391325e+03 4.420196159240e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948759. IVT= 42116 IEndB= 42116 NGot= 4160749568 MDV= 4153708042 LenX= 4153708042 LenY= 4153700205 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7935584. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 9.50D+01 5.80D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 4.76D+01 1.73D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.92D-01 6.73D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 5.56D-05 9.45D-04. 23 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 4.13D-09 1.27D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 3.26D-13 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.627 -0.626 54.745 -3.350 1.551 36.325 116.828 -2.049 108.493 -8.292 7.393 53.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.400S 2017-06-12T05:06:03.000+02:00 -18.79155 -18.74510 -14.06587 -14.03669 -10.03418 -9.94332 -9.90029 -1.00150 -0.93966 -0.86081 -0.77645 -0.69029 -0.59180 -0.55584 -0.53539 -0.47081 -0.44117 -0.40915 -0.39265 -0.36465 -0.36305 -0.34096 -0.32467 -0.31915 -0.29448 -0.23626 -0.22566 -0.18376 -0.01354 0.00525 0.04457 0.07768 0.09358 0.10259 0.10469 0.14202 0.15092 0.16167 0.16621 0.18990 0.20758 0.23738 0.24705 0.26682 0.26917 0.29139 0.32689 0.34963 0.36341 0.38894 0.41395 0.44873 0.47684 0.50699 0.55014 0.57074 0.58304 0.62665 0.65297 0.68421 0.73453 0.78467 0.80722 0.83393 0.86272 0.89241 0.91828 0.94039 0.97347 0.99733 1.02135 1.06207 1.08148 1.12620 1.21076 1.33658 1.38215 1.58655 1.63525 22.33929 22.50653 22.61332 31.41488 31.46459 41.44744 41.52785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.351353 -0.412914 -0.378835 -0.309887 -0.329334 -0.651801 0.313475 0.218641 0.262671 0.297564 0.231592 0.203049 0.222627 0.304679 0.379826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.351353 -0.033088 -0.081271 -0.005208 0.151978 0.005468 0.313475 0.00000 1.44758339e+00 -1.18884649e+00 4.34837852e-02 7.86268048e+01 -6.26334165e-01 5.47454135e+01 -3.34983240e+00 1.55063532e+00 3.63254659e+01 -9.1812 -5.4604 -0.0014 -0.0013 -0.0011 10.5315 31.1297 90.6272 151.9077 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 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 30.6546 90.6224 151.9073 179.8634 251.2206 328.3233 350.1942 384.4448 447.8347 471.8868 517.2734 683.1453 715.7103 802.3224 890.8304 948.6816 1011.2796 1084.4525 1130.4480 1142.0543 1235.5029 1277.5356 1316.6375 1360.6003 1391.0928 1460.4067 1471.3342 1476.4007 1487.7847 1513.2985 1620.2248 2981.0676 2983.2785 3066.6309 3087.3783 3097.6515 3231.9835 3518.5530 3549.0206 2.7880 3.7149 4.0565 1.7498 1.6087 4.1014 2.1273 1.9552 1.4456 1.7961 1.5719 5.3317 2.8088 1.2954 2.2165 4.2290 4.5020 2.3486 2.0068 2.2018 1.4606 1.1398 1.5134 1.3815 1.2232 1.3806 1.0644 1.0414 1.0816 2.0398 4.2172 1.0527 1.0520 1.0969 1.0960 1.1011 1.0640 1.0793 1.0769 0.0015 0.0180 0.0552 0.0334 0.0598 0.2605 0.1537 0.1703 0.1708 0.2356 0.2478 1.4660 0.8477 0.4913 1.0363 2.2425 2.7127 1.6273 1.5110 1.6920 1.3136 1.0960 1.5457 1.5068 1.3946 1.7348 1.3576 1.3374 1.4106 2.7522 6.5226 5.5121 5.5164 6.0775 6.1549 6.2248 6.5482 7.8728 7.9918 3.0464 6.8954 6.9818 0.3084 9.4935 89.2567 17.8617 98.1810 40.1739 197.9799 128.4709 26.4198 43.1059 1.4268 7.6401 40.9773 3.6353 7.6699 10.8044 36.2834 22.4565 28.7506 250.0988 15.7931 18.9679 173.6537 10.0227 3.1345 16.0109 222.8912 136.0252 40.9888 39.2549 16.2562 27.4741 35.8712 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