Gaussian 09 GINC-KIMIK2030 CBGUSER 000165802 EM64L-G09RevD.01 10-Sep-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 90.98596099999999 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12112.inp" -scrdir="/scratch/" chk=000165802.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 000165802 1 2 3 4 5 6 7 8 9 10 31 16 16 14 14 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 4 4 5 5 2 3 4 5 10 6 7 8 9 1.6281 1.5088 1.6579 1.658 0.981 1.0191 1.0192 1.0191 1.0191 estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 1 1 8 1 1 1 1 1 1 2 4 4 4 5 5 5 3 4 5 4 5 5 10 6 7 7 8 9 9 110.2716 104.7859 104.8057 114.957 115.0255 106.0321 118.5663 116.839 116.823 105.7332 116.84 116.8291 105.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 -61.7043 174.0535 62.633 -179.7266 -53.1152 59.0697 -174.3189 -69.1882 57.4231 179.6553 53.0256 -59.0866 174.2837 69.1309 -57.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 100 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 10 10 10 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= 990 NPrTT= 4775 LenC2= 977 LenP2D= 3573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.14D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00641 0.00892 0.01122 0.02720 0.09168 0.10847 0.11535 0.13237 0.15121 0.15845 0.16044 0.16758 0.17456 0.22590 0.31443 0.41466 0.44449 0.44563 0.44745 0.45102 0.47242 0.51422 0.69798 RFO step: Lambda=-5.54497827D-07. 1 2 3 0.00106374 0.00000144 0.00000000 0.00000416 0.00000391 0.00000391 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.30539 3.01773 3.23523 3.23764 1.87283 1.92317 1.92373 1.92414 1.92513 1.94779 1.66151 1.94750 2.17348 1.93812 1.77393 1.94743 2.09985 2.08409 2.05506 2.08213 2.11414 2.06315 -0.32438 -2.60040 1.85535 -2.91418 0.54932 1.26152 -1.55816 -0.93638 2.52713 -1.87766 1.02731 0.30746 -3.07076 2.65278 -0.72543 0.00023 -0.00007 0.00004 -0.00021 0.00002 0.00006 0.00002 0.00008 0.00005 -0.00004 -0.00004 0.00010 0.00002 -0.00007 0.00006 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00019 -0.00017 0.00001 0.00003 -0.00003 -0.00005 -0.00009 0.00003 -0.00001 0.00005 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00049 -0.00024 -0.00039 -0.00056 -0.00007 0.00002 -0.00004 0.00009 0.00015 -0.00027 -0.00019 0.00045 -0.00042 -0.00012 0.00067 -0.00008 0.00008 0.00079 0.00008 0.00008 0.00034 -0.00098 0.00011 0.00084 0.00009 0.00069 -0.00261 0.00142 -0.00188 0.00124 -0.00206 0.00012 -0.00285 0.00001 -0.00295 -0.00010 -0.00306 0.00053 0.00001 0.00020 -0.00018 0.00008 0.00011 0.00005 0.00018 0.00007 -0.00046 -0.00006 0.00074 0.00054 -0.00031 -0.00028 -0.00031 0.00031 -0.00043 0.00034 -0.00017 0.00099 -0.00080 -0.00192 -0.00231 -0.00212 0.00034 -0.00051 0.00072 -0.00013 0.00104 0.00019 0.00276 0.00278 0.00247 0.00250 0.00274 0.00276 0.00101 -0.00023 -0.00019 -0.00075 0.00001 0.00012 0.00001 0.00027 0.00022 -0.00073 -0.00024 0.00119 0.00012 -0.00043 0.00039 -0.00039 0.00038 0.00035 0.00041 -0.00010 0.00133 -0.00178 -0.00181 -0.00147 -0.00203 0.00103 -0.00312 0.00214 -0.00201 0.00228 -0.00188 0.00288 -0.00006 0.00248 -0.00045 0.00264 -0.00030 3.30641 3.01750 3.23505 3.23689 1.87284 1.92330 1.92374 1.92441 1.92535 1.94706 1.66126 1.94869 2.17360 1.93769 1.77433 1.94704 2.10023 2.08444 2.05548 2.08204 2.11547 2.06137 -0.32619 -2.60187 1.85332 -2.91315 0.54620 1.26366 -1.56018 -0.93410 2.52525 -1.87478 1.02725 0.30994 -3.07121 2.65542 -0.72573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000078 0.002939 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.962926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 4 4 5 5 2 3 4 5 10 6 7 8 9 1.7491 1.5969 1.712 1.7133 0.9911 1.0177 1.018 1.0182 1.0187 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 2 3 3 4 1 1 1 6 1 1 8 1 1 1 1 1 1 2 4 4 4 5 5 5 3 4 5 4 5 5 10 6 7 7 8 9 9 111.6002 95.1975 111.5834 124.5313 111.0459 101.6389 111.5795 120.3127 119.4096 117.7465 119.2973 121.1314 118.21 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 4 5 2 2 3 3 5 5 2 2 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 10 10 10 6 7 6 7 6 7 8 9 8 9 8 -18.5856 -148.9918 106.3036 -166.9703 31.4738 72.2797 -89.2761 -53.6505 144.7937 -107.5817 58.8607 17.616 -175.9416 151.9933 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 90.98596099999999 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 1.628052 0.000000 1.508812 2.574728 0.000000 1.657947 2.603280 2.671382 0.000000 1.657963 2.603639 2.672410 2.648763 0.000000 2.305004 3.547740 3.001278 1.019107 2.995314 0.000000 2.304876 2.829178 3.572337 1.019177 2.905181 1.624985 0.000000 2.304997 3.547999 3.002662 2.994856 1.019061 2.994607 3.317446 0.000000 2.304871 2.829036 3.573040 2.905776 1.019059 3.318916 2.794967 1.624935 0.000000 2.267221 0.980992 2.907460 3.522949 2.897667 4.418090 3.758227 3.870521 3.143878 0.000000 4.3536166 4.1334149 4.0575602 -6.47997 -4.69677 -4.69487 -4.69459 -0.99326 -0.90497 -0.85114 -0.82051 -0.60071 -0.51425 -0.49038 -0.47042 -0.46251 -0.36618 -0.31940 -0.29351 -0.28766 -0.23804 -0.23085 -0.21656 -0.00663 0.02440 0.05826 0.07479 0.10851 0.11282 0.11726 0.14443 0.16276 0.38267 0.39271 0.41746 0.42588 0.43543 0.45701 0.46319 0.51578 0.57474 0.59656 0.61886 0.71174 0.75314 0.77745 0.81527 0.85753 0.89192 0.90180 0.91319 0.92631 1.00250 1.16386 1.18726 1.43084 1.66129 4.62948 4.64228 4.69785 6.12119 31.42654 31.42926 41.44363 41.54935 166.47245 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 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 -76.50252 -18.78860 -18.71149 -14.00901 -14.00726 -6.47997 -4.69677 -4.69487 -4.69459 -0.99326 -0.90497 -0.85114 -0.82051 -0.60071 -0.51425 -0.49038 -0.47042 -0.46251 -0.36618 -0.31940 -0.29351 -0.28766 -0.23804 -0.23085 -0.21656 -0.00663 0.02440 0.05826 0.07479 0.10851 0.11282 0.11726 0.14443 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74212 1.22753 0.95073 1.03192 1.01380 0.15599 1.83562 1.83155 1.83033 0.16405 0.16550 0.16588 0.62502 0.58706 0.56077 0.20401 0.31330 0.28222 1.13216 0.85973 0.92108 0.93421 1.25984 1.17343 1.07934 0.51573 0.44920 0.36794 1.13256 0.85917 0.95681 0.98742 1.01008 1.21377 1.16102 0.34802 0.47963 0.45568 1.15917 0.83122 0.81974 0.82990 1.03616 1.13287 0.98490 0.36399 0.43131 0.26063 1.15919 0.83119 0.81964 0.82887 1.02881 1.13846 0.98412 0.35126 0.44801 0.27554 0.48922 0.17922 0.49447 0.19050 0.49040 0.18396 0.49491 0.19149 0.46481 0.12185 5.9557 1.4683 0.0749 6.1344 -34.8876 -40.4171 -34.1427 -1.6901 -7.0538 3.9419 1.5948 -3.9346 2.3398 -1.6901 -7.0538 3.9419 15.4202 -0.7794 -0.5386 2.5016 0.2757 6.2946 1.5010 7.0628 -0.3883 -2.9466 -178.0763 -224.3459 -152.2582 -0.2312 -2.9983 -2.0171 1.1798 -16.2570 14.1210 -47.7511 -54.1803 -45.5246 1.6642 -6.1492 -5.5817 0 0 0 0 0 0 0 0 0 0 90.98596099999999 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 1.749137 0.000000 1.596915 2.768781 0.000000 1.712013 2.555976 2.929271 0.000000 1.713286 2.863491 2.729570 2.655150 0.000000 2.392793 3.531611 3.406091 1.017699 2.907187 0.000000 2.383048 2.608517 3.493436 1.017993 3.546143 1.742605 0.000000 2.383151 3.529498 2.871123 3.573130 1.018212 3.758675 4.479411 0.000000 2.403725 3.202031 3.672868 2.840441 1.018732 3.011166 3.661624 1.747922 0.000000 2.305821 0.991059 2.785327 3.405421 3.426473 4.366373 3.436162 3.873643 3.910156 0.000000 4.1008552 3.9693203 3.4335805 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 990 NPrTT= 4775 LenC2= 973 LenP2D= 3519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 7.80D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -603.387314083318 -603.231843530777 0.155470552542 -603.607973461097 -0.376129930320 -603.661144583656 -0.053171122559 -603.770067433872 -0.108922850216 -603.772889814430 -0.002822380558 -603.773764588044 -0.000874773615 -603.773787323563 -0.000022735519 -603.773788071513 -0.000000747950 -603.773763518698 0.000024552814 -603.773763512384 0.000000006314 -603.773763525928 -0.000000013544 -603.773763554829 -0.000000028901 -603.773763555705 -0.000000000876 -603.773763555810 -0.000000000105 -603.773763555810 -0.000000000001 -603.773763556 16 6.024453381894e+02 -1.975821966179e+03 4.961832283043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34313863e+00 5.77668079e-01 2.94527718e-02 1 2 3 4 5 6 7 8 9 10 15 8 8 7 7 1 1 1 1 1 -0.009768161 -0.004940539 0.000204147 0.015187050 -0.004757846 0.053685866 -0.066835647 0.002852858 -0.050301084 0.041966866 -0.036252085 -0.002903605 0.043731873 0.041872483 -0.010145465 -0.013353150 -0.006767922 -0.007665516 0.000623187 -0.007654935 0.013392498 -0.011036220 0.008574119 -0.008132004 0.002042125 0.006372814 0.012733875 -0.002557925 0.000701053 -0.000868713 0.066835647 0.024570052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.823022931815 -603.823042110922 -0.000019179107 -603.823034252354 0.000007858568 -603.823044363327 -0.000010110973 -603.823044744136 -0.000000380809 -603.823044765859 -0.000000021723 -603.823044768420 -0.000000002561 -603.823044768442 -0.000000000023 -603.823044768447 -0.000000000005 -603.823044768 9 6.016561789248e+02 -1.952772986865e+03 4.853707433403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 -76.502686 -18.782024 -18.727291 -14.010463 -14.008145 -6.471824 -4.688698 -4.687698 -4.687405 -0.948495 -0.874566 -0.820206 -0.794693 -0.582003 -0.500091 -0.484476 -0.444746 -0.443170 -0.373523 -0.323648 -0.281967 -0.252719 -0.249054 -0.224476 -0.218812 -0.020667 0.027636 0.048266 0.066795 0.084323 0.100930 0.109374 0.134552 0.150589 0.373253 0.401435 0.410049 0.426737 0.441877 0.457783 0.461385 0.472866 0.528994 0.629554 0.660787 0.693531 0.758710 0.788226 0.807695 0.859221 0.897512 0.913364 0.920397 0.978214 1.027466 1.084306 1.131161 1.460225 1.593015 4.587852 4.617337 4.673304 6.092999 31.393003 31.417791 41.429757 41.507119 166.428763 106.134062 29.118343 29.119395 22.047218 22.047338 15.609428 14.676641 14.674740 14.676879 2.538215 2.656823 2.240525 2.003653 2.108937 1.530147 1.392884 1.836437 1.691244 2.339137 2.273557 2.154123 1.897710 1.749772 2.179687 2.131195 2.921753 2.271688 2.014186 1.958441 1.727827 1.587059 1.582283 1.590409 1.608453 1.990418 2.123731 2.063813 2.474621 2.597618 2.267562 2.313454 2.066438 2.124357 2.529636 2.439095 2.484221 2.835065 2.680156 2.853214 3.133667 3.113419 2.946083 3.021364 2.661152 2.667172 3.378390 3.497401 4.734071 4.876458 11.468034 11.487252 11.521890 25.392688 80.075926 80.079126 105.855642 105.850333 431.249900 6.016561789248D+02 PT486.700S 2017-09-10T20:03:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 P O O N N H H H H H 1.312603 -0.692655 -0.604151 -0.849890 -0.865085 0.331559 0.315030 0.325648 0.313601 0.413341 0.00000 -6.47182 -4.68870 -4.68770 -4.68740 -0.94849 -0.87457 -0.82021 -0.79469 -0.58200 -0.50009 -0.48448 -0.44475 -0.44317 -0.37352 -0.32365 -0.28197 -0.25272 -0.24905 -0.22448 -0.21881 -0.02067 0.02764 0.04827 0.06680 0.08432 0.10093 0.10937 0.13455 0.15059 0.37325 0.40143 0.41005 0.42674 0.44188 0.45778 0.46138 0.47287 0.52899 0.62955 0.66079 0.69353 0.75871 0.78823 0.80769 0.85922 0.89751 0.91336 0.92040 0.97821 1.02747 1.08431 1.13116 1.46022 1.59301 4.58785 4.61734 4.67330 6.09300 31.39300 31.41779 41.42976 41.50712 166.42876 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 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 -76.50269 -18.78202 -18.72729 -14.01046 -14.00815 -6.47182 -4.68870 -4.68770 -4.68740 -0.94849 -0.87457 -0.82021 -0.79469 -0.58200 -0.50009 -0.48448 -0.44475 -0.44317 -0.37352 -0.32365 -0.28197 -0.25272 -0.24905 -0.22448 -0.21881 -0.02067 0.02764 0.04827 0.06680 0.08432 0.10093 0.10937 0.13455 0.15059 0.37325 0.40143 0.41005 0.42674 0.44188 0.45778 0.46138 0.47287 0.52899 0.62955 0.66079 0.69353 0.75871 0.78823 0.80769 0.85922 0.89751 0.91336 0.92040 0.97821 1.02747 1.08431 1.13116 1.46022 1.59301 4.58785 4.61734 4.67330 6.09300 31.39300 31.41779 41.42976 41.50712 166.42876 0.39764 0.00000 0.00000 0.00000 0.00000 -0.11321 0.00024 0.00030 0.00035 0.01307 0.01297 0.00442 -0.00041 0.02053 -0.00294 -0.00299 0.00199 0.00031 -0.01013 0.00279 0.00188 0.00096 0.00035 -0.00012 -0.00063 0.02019 -0.00414 -0.00104 -0.00947 -0.00546 -0.01104 -0.00047 -0.00713 0.00569 -0.02073 -0.00490 -0.00308 -0.00025 0.00344 0.00177 0.00201 -0.00364 -0.00286 0.00733 0.00109 0.00101 -0.00093 0.00002 0.00068 -0.00024 0.00093 -0.00517 0.00287 0.00034 0.00064 0.00014 -0.00430 0.00216 0.00125 -0.00009 0.00026 0.00087 0.10837 -0.00003 -0.00090 -0.00007 -0.00024 -1.51645 0.66912 0.00000 0.00001 0.00002 0.00001 -0.31677 0.00068 0.00085 0.00100 0.03843 0.03820 0.01297 -0.00123 0.06079 -0.00874 -0.00882 0.00594 0.00091 -0.03001 0.00829 0.00565 0.00281 0.00110 -0.00038 -0.00189 0.06047 -0.01246 -0.00313 -0.02824 -0.01616 -0.03271 -0.00140 -0.02104 0.01673 -0.05896 -0.01355 -0.00806 0.00000 0.00933 0.00471 0.00647 -0.01015 -0.00760 0.01984 0.00315 0.00271 -0.00272 0.00010 0.00203 -0.00065 0.00269 -0.01473 0.00792 0.00126 0.00188 0.00038 -0.01292 0.00581 0.00323 -0.00028 0.00102 0.00349 0.43478 -0.00004 -0.00167 -0.00007 -0.00022 1.80736 0.01425 0.00000 -0.00005 -0.00013 -0.00011 0.53390 -0.00127 -0.00156 -0.00183 -0.08295 -0.08321 -0.02791 0.00278 -0.13549 0.01993 0.01942 -0.01370 -0.00190 0.06718 -0.01882 -0.01335 -0.00610 -0.00303 0.00106 0.00454 -0.14204 0.02996 0.00756 0.06514 0.03622 0.07353 0.00323 0.04649 -0.03636 0.10849 0.02112 0.00801 -0.00715 -0.01283 -0.00548 -0.01952 0.01663 0.00850 -0.02617 -0.00625 -0.00313 0.00581 -0.00065 -0.00492 0.00073 -0.00533 0.02718 -0.01197 -0.00538 -0.00415 -0.00041 0.03061 -0.00659 -0.00316 0.00079 -0.00535 -0.01898 -2.45674 0.00032 0.01548 0.00080 0.00180 -1.26504 -0.00491 -0.00001 0.00006 0.00026 0.00022 0.57473 -0.00101 -0.00132 -0.00163 -0.14133 -0.14024 -0.04978 0.00424 -0.22747 0.03134 0.03491 -0.02093 -0.00410 0.11747 -0.03143 -0.01939 -0.01230 -0.00184 0.00058 0.00649 -0.22769 0.04418 0.01093 0.11434 0.07120 0.14310 0.00574 0.09672 -0.08021 0.39175 0.10726 0.08491 0.03290 -0.08101 -0.04702 -0.00818 0.07869 0.07848 -0.18720 -0.02113 -0.02822 0.01572 0.00137 -0.00888 0.00751 -0.01801 0.10902 -0.07054 0.00524 -0.01002 -0.00423 0.07033 -0.07145 -0.03262 0.00140 0.00530 0.02117 2.86548 -0.00013 -0.02505 -0.00164 0.00097 0.82749 0.00191 -0.00065 -0.00020 -0.00134 -0.00110 0.05398 -0.00025 -0.00024 0.00004 0.26405 0.26848 0.09560 -0.00815 0.46725 -0.06895 -0.07935 0.05793 0.01267 -0.26501 0.05780 0.02440 0.04840 -0.00482 0.00680 -0.00465 0.37498 -0.02522 -0.00420 -0.24219 -0.19501 -0.35695 -0.01880 -0.25973 0.24881 -2.15228 -0.48676 -0.38458 -0.13477 0.23490 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2S 8 H 1S 2S 9 H 1S 2S 10 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74217 1.22747 0.95179 1.03110 1.02717 0.18740 1.83251 1.83022 1.82837 0.16445 0.16622 0.16614 0.59686 0.55718 0.53771 0.17754 0.31592 0.26951 1.13239 0.85950 0.93855 0.95346 1.12148 1.27659 1.03192 0.39768 0.55909 0.40752 1.13272 0.85908 0.96506 0.99606 0.97540 1.19671 1.14322 0.37148 0.50655 0.47613 1.15910 0.83149 0.80547 0.81447 1.10937 1.01619 1.02412 0.49251 0.35937 0.34736 1.15912 0.83146 0.80613 0.81668 0.97275 1.01915 1.15287 0.29084 0.36238 0.53250 0.48503 0.15843 0.48234 0.15168 0.48339 0.15961 0.48434 0.16515 0.47317 0.14322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 P O O N N H H H H H 1.390283 -0.678174 -0.622403 -0.959463 -0.943892 0.356542 0.365984 0.357001 0.350512 0.383611 0.00000 1.22094494e+00 1.22279570e-01 1.38638332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1033 0.3108 0.3524 3.1387 -38.6493 -29.4951 -38.6581 -0.6535 -8.0171 0.0656 -3.0485 6.1057 -3.0573 -0.6535 -8.0171 0.0656 -4.8565 -7.2147 5.8747 2.7938 -0.5752 6.9550 -10.4646 -1.6204 -2.5797 -0.9048 -206.1797 -152.7960 -187.6057 15.7505 -9.4462 -2.0579 -5.8372 -13.6961 22.3286 -55.1105 -62.0548 -53.5666 10.4903 -4.2996 -7.2923 0 -603.8230448 3.321E-9 1.398E-4 -2.2664647,4.5394716,-2.2730069,-0.485867,-5.9604919,0.0487352 C01 [X(H5N2O2P1)] 1.2209449 0.1222796 0.1386383 @ 0.000149995 0.000242396 -0.000320084 -0.000044253 -0.000058905 0.000251473 0.000062101 0.000025877 0.000031744 -0.000069589 -0.000083071 0.000006637 -0.000240116 -0.000428324 0.000124547 0.000042006 0.000010851 -0.000047669 0.000022141 0.000016043 0.000047523 0.000038113 0.000121074 0.000011040 0.000072570 0.000153539 -0.000080231 -0.000032969 0.000000519 -0.000024982 90.98596099999999 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000165802 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(H5N2O2P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.98596099999999 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13038.inp" -scrdir="/scratch/" chk=000165802-Freq.chk nprocshared=4 mem=7GB #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 000165802 1 2 3 4 5 6 7 8 9 10 31 16 16 14 14 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 (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| 0.000420 0.000143 0.008379 0.003419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.556353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 261.9229961600 68 152 68 25 25 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 90.98596099999999 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 1.749138 0.000000 1.596915 2.768781 0.000000 1.712012 2.555976 2.929271 0.000000 1.713286 2.863491 2.729570 2.655151 0.000000 2.392793 3.531611 3.406091 1.017699 2.907187 0.000000 2.383048 2.608518 3.493437 1.017993 3.546143 1.742605 0.000000 2.383151 3.529499 2.871123 3.573130 1.018212 3.758675 4.479411 0.000000 2.403726 3.202031 3.672868 2.840441 1.018732 3.011165 3.661624 1.747922 0.000000 2.305821 0.991059 2.785327 3.405421 3.426472 4.366373 3.436162 3.873643 3.910156 0.000000 H5N2O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 90.98596099999999 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)/CRV:4.1,5.4/rA:10P4OO1NNHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;/rC:;;;;;;;;;; 4.1008535 3.9693196 3.4335804 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= 990 NPrTT= 4775 LenC2= 973 LenP2D= 3519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 7.80D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -603.442565925897 -603.234059560410 0.208506365487 -603.542604032480 -0.308544472070 -602.914891127086 0.627712905394 -603.801162765305 -0.886271638219 -603.822329654306 -0.021166889001 -603.822923816779 -0.000594162473 -603.823037810472 -0.000113993694 -603.823042238109 -0.000004427637 -603.823043007330 -0.000000769221 -603.823042933586 0.000000073745 -603.823043112480 -0.000000178894 -603.823043117188 -0.000000004708 -603.823043125286 -0.000000008098 -603.823043125373 -0.000000000087 -603.823043125395 -0.000000000023 -603.823043125395 0.000000000000 -603.823043125 17 6.016561524470e+02 -1.952772897833e+03 4.853707061007e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 939524096 MDV= 936737696 LenX= 936737696 LenY= 936732631 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644571. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.26D-15 3.03D-09 XBig12= 5.71D+01 3.41D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.26D-15 3.03D-09 XBig12= 1.35D+01 7.65D-01. 30 vectors produced by pass 2 Test12= 3.26D-15 3.03D-09 XBig12= 2.79D-02 4.13D-02. 30 vectors produced by pass 3 Test12= 3.26D-15 3.03D-09 XBig12= 2.39D-05 6.11D-04. 20 vectors produced by pass 4 Test12= 3.26D-15 3.03D-09 XBig12= 2.22D-09 7.58D-06. 3 vectors produced by pass 5 Test12= 3.26D-15 3.03D-09 XBig12= 3.56D-13 1.22D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 143 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.718 0.741 45.741 0.629 1.675 34.520 72.643 6.409 82.741 8.875 13.924 60.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT91.700S 2017-09-10T20:03:39.000+02:00 -76.50269 -18.78202 -18.72729 -14.01046 -14.00815 -6.47183 -4.68870 -4.68770 -4.68741 -0.94849 -0.87457 -0.82021 -0.79469 -0.58200 -0.50009 -0.48447 -0.44475 -0.44317 -0.37352 -0.32365 -0.28196 -0.25272 -0.24905 -0.22448 -0.21882 -0.02067 0.02765 0.04827 0.06679 0.08433 0.10093 0.10938 0.13455 0.15058 0.37326 0.40146 0.41005 0.42674 0.44187 0.45776 0.46136 0.47285 0.52901 0.62955 0.66079 0.69354 0.75873 0.78823 0.80768 0.85923 0.89751 0.91336 0.92040 0.97820 1.02746 1.08430 1.13116 1.46020 1.59301 4.58786 4.61734 4.67330 6.09300 31.39300 31.41779 41.42976 41.50712 166.42876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 P O O N N H H H H H 1.390247 -0.678155 -0.622407 -0.959429 -0.943902 0.356539 0.365986 0.356998 0.350514 0.383608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 P O O N N 1.390247 -0.294546 -0.622407 -0.236903 -0.236390 0.00000 -5.44980105e-02 1.05721147e+00 6.35669838e-01 4.37180644e+01 7.40717406e-01 4.57412771e+01 6.29176657e-01 1.67471871e+00 3.45202580e+01 -12.9451 0.0011 0.0020 0.0026 5.7024 13.5986 212.2668 229.3899 254.0523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 212.2651 229.3886 254.0475 330.5895 352.4443 364.9359 378.5095 480.5331 507.7718 540.4111 668.4314 790.4528 876.0673 938.5051 994.5449 1008.0260 1113.9867 1557.6167 1569.4728 3542.5266 3557.7125 3595.9246 3695.1028 3704.5367 3.7417 2.0727 1.3015 2.3616 3.4958 4.6837 1.4395 1.1180 1.4397 1.2966 7.3338 4.8717 4.1725 1.7916 1.4285 1.4162 2.7365 1.1093 1.1006 1.0443 1.0449 1.0658 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