Gaussian 09 GINC-KIMIK2069 CBGUSER 000181769 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 117.00006099999999 0 1 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29060.inp" -scrdir="/scratch/" chk=000181769.chk nprocshared=4 mem=3GB #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 000181769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 1 1 1 2 3 5 5 5 6 6 7 7 7 2 3 4 6 14 15 6 12 13 7 8 9 10 11 1.6636 1.6629 1.4756 1.8799 0.9919 0.9901 1.4905 1.0205 1.0208 1.5143 1.1179 1.1009 1.1039 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 12 1 1 1 5 5 7 6 6 6 9 9 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 4 6 6 14 15 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 96.8386 114.7449 107.5861 115.2757 101.3304 118.2552 115.7487 116.1981 111.0959 111.1815 106.1021 92.4781 113.1649 110.6951 115.9465 113.0248 110.4206 113.3131 111.4191 111.4568 106.0796 107.2185 106.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 5 7 8 5 7 8 5 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 172.6033 50.6799 -83.1801 -68.0058 53.517 -177.5408 55.4061 -64.2546 171.1817 156.4115 36.7508 -87.8128 -76.5714 163.7679 39.2043 122.8046 -119.8765 9.0552 -119.2711 -1.9522 126.9796 57.857 -61.6823 178.9021 -47.2424 -166.7817 73.8027 -177.4304 63.0304 -56.3852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 1953 NPrTT= 9486 LenC2= 1908 LenP2D= 6743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.66D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00210 0.00403 0.00550 0.00649 0.01457 0.03915 0.04198 0.05440 0.05699 0.05844 0.06423 0.07399 0.11420 0.12412 0.14041 0.15371 0.15986 0.16067 0.16113 0.16432 0.16495 0.16979 0.18043 0.19230 0.20050 0.30934 0.32325 0.33317 0.33622 0.34030 0.36934 0.40633 0.40860 0.44289 0.49274 0.49659 0.52756 0.71271 RFO step: Lambda=-3.02298378D-07. 1 2 3 0.00172248 0.00000154 0.00000000 0.00000154 0.00000092 0.00000092 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 A23 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 3.30814 3.30401 3.02509 3.67721 1.87355 1.87491 2.71882 1.93031 1.93142 2.90417 2.08611 2.08652 2.08328 2.08573 1.84192 1.95595 1.73533 1.97858 1.80371 2.11568 1.98214 1.98757 2.05183 2.02334 2.00059 1.94426 1.89928 1.79253 1.96810 1.92005 1.93189 1.93521 1.93971 1.89377 1.88681 1.89970 1.90819 1.75325 -0.40812 -2.66596 -1.77116 0.37586 2.69818 1.16918 -1.01130 -3.05948 3.06402 0.88354 -1.16463 -0.97916 3.12355 1.07537 1.20120 -2.94053 -0.77466 -1.25850 0.88295 3.04882 1.13499 -0.96413 -3.06275 -1.03142 -3.13055 1.05401 3.09242 0.99330 -1.10532 -0.00001 -0.00007 -0.00026 -0.00008 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00005 0.00003 0.00005 -0.00013 0.00011 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00005 0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00048 -0.00027 -0.00065 -0.00146 -0.00001 -0.00001 0.00035 0.00012 0.00011 0.00005 -0.00010 -0.00005 0.00013 0.00002 0.00050 0.00022 0.00061 -0.00011 0.00054 -0.00146 0.00029 0.00020 -0.00007 -0.00053 -0.00051 0.00007 0.00055 0.00020 -0.00024 -0.00005 -0.00048 0.00028 -0.00023 0.00016 -0.00005 0.00024 -0.00040 -0.00047 -0.00081 0.00043 -0.00003 0.00052 -0.00103 0.00146 0.00133 0.00155 0.00232 0.00218 0.00240 0.00153 0.00140 0.00162 -0.00245 -0.00186 -0.00271 -0.00067 -0.00008 -0.00092 -0.00074 -0.00072 -0.00019 -0.00107 -0.00105 -0.00051 -0.00046 -0.00043 0.00010 0.00006 -0.00011 0.00005 -0.00023 -0.00006 -0.00004 0.00009 0.00002 0.00000 0.00003 0.00015 0.00007 -0.00005 -0.00003 -0.00015 0.00014 0.00016 0.00034 -0.00001 -0.00049 0.00048 0.00000 -0.00034 0.00005 0.00007 0.00001 0.00025 -0.00011 -0.00022 0.00004 0.00005 -0.00018 0.00012 -0.00012 0.00008 -0.00008 0.00018 -0.00130 -0.00170 -0.00130 0.00009 0.00037 -0.00003 0.00012 0.00022 0.00012 0.00001 0.00011 0.00000 0.00009 0.00020 0.00009 0.00008 0.00025 0.00019 0.00038 0.00054 0.00048 -0.00012 -0.00019 -0.00040 -0.00016 -0.00022 -0.00044 -0.00009 -0.00016 -0.00037 -0.00041 -0.00038 -0.00061 -0.00169 -0.00007 -0.00005 0.00044 0.00014 0.00012 0.00007 0.00004 0.00002 0.00007 -0.00001 0.00035 0.00036 0.00077 0.00023 0.00052 -0.00195 0.00078 0.00019 -0.00042 -0.00048 -0.00044 0.00008 0.00080 0.00009 -0.00047 -0.00001 -0.00043 0.00010 -0.00011 0.00004 0.00004 0.00016 -0.00022 -0.00177 -0.00251 -0.00086 0.00006 0.00090 -0.00106 0.00159 0.00156 0.00166 0.00232 0.00229 0.00240 0.00163 0.00160 0.00170 -0.00237 -0.00161 -0.00252 -0.00029 0.00047 -0.00044 -0.00087 -0.00091 -0.00059 -0.00123 -0.00127 -0.00095 -0.00055 -0.00059 -0.00027 3.30773 3.30363 3.02449 3.67552 1.87348 1.87486 2.71925 1.93045 1.93154 2.90424 2.08615 2.08654 2.08335 2.08572 1.84227 1.95631 1.73610 1.97881 1.80423 2.11373 1.98291 1.98776 2.05141 2.02285 2.00014 1.94433 1.90007 1.79262 1.96763 1.92004 1.93145 1.93531 1.93960 1.89381 1.88685 1.89986 1.90797 1.75148 -0.41063 -2.66682 -1.77110 0.37675 2.69712 1.17076 -1.00974 -3.05781 3.06634 0.88584 -1.16223 -0.97754 3.12514 1.07707 1.19883 -2.94214 -0.77718 -1.25880 0.88342 3.04838 1.13413 -0.96504 -3.06334 -1.03265 -3.13182 1.05306 3.09187 0.99271 -1.10559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000045 0.006022 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.494073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 3 5 5 5 6 6 7 7 7 2 3 4 6 14 15 6 12 13 7 8 9 10 11 1.7506 1.7484 1.6008 1.9459 0.9914 0.9922 1.4387 1.0215 1.0221 1.5368 1.1039 1.1041 1.1024 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 6 6 12 1 1 1 5 5 7 6 6 6 9 9 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 4 6 6 14 15 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 105.5345 112.0678 99.4271 113.3641 103.3448 121.2192 113.5681 113.8791 117.5612 115.9286 114.6252 111.3977 108.8205 102.7044 112.7638 110.0106 110.6889 110.8794 111.1371 108.5049 108.1063 108.8447 109.3314 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 14 14 14 15 15 15 5 7 8 5 7 8 5 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 100.4541 -23.3833 -152.7482 -101.4802 21.5351 154.5943 66.9889 -57.9432 -175.2951 175.5554 50.6233 -66.7285 -56.1019 178.966 61.6142 68.8239 -168.4801 -44.3848 -72.1068 50.5893 174.6845 65.0304 -55.2406 -175.4828 -59.0962 -179.3672 60.3906 177.1828 56.9118 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.663609 0.000000 1.662882 2.488288 0.000000 1.475565 2.645734 2.652884 0.000000 2.449110 2.835277 3.805789 3.161150 0.000000 1.879932 2.862097 2.743662 2.887528 1.490532 0.000000 2.840207 3.377136 2.968507 4.144553 2.547491 1.514255 0.000000 2.503851 3.821203 3.223475 3.085176 2.185152 1.117915 2.173469 0.000000 3.063224 3.017894 3.160423 4.493594 2.783813 2.196478 1.100925 3.116365 0.000000 3.068798 3.778157 2.595926 4.343937 3.483822 2.175453 1.103945 2.549804 1.761809 0.000000 3.822429 4.363589 4.024470 5.018625 2.944465 2.171003 1.097482 2.504516 1.769695 1.769344 0.000000 3.183045 3.765000 4.586832 3.554884 1.020482 2.087588 3.225568 2.301678 3.637718 4.142305 3.371410 0.000000 3.154029 3.110750 4.325003 4.062457 1.020812 2.088849 2.555279 2.901244 2.491191 3.623380 2.768137 1.631344 0.000000 2.277125 0.991934 3.421347 2.903893 2.765093 3.273923 3.956755 4.216912 3.569297 4.539816 4.825476 3.593561 2.976357 0.000000 2.280165 2.774816 0.990090 2.934782 4.613525 3.681931 3.917837 4.151455 3.979769 3.499675 4.985052 5.405944 5.133285 3.691009 0.000000 2.8562556 1.9552529 1.6449009 -9.96181 -9.90266 -6.45292 -4.66975 -4.66932 -4.66599 -0.98510 -0.92720 -0.89938 -0.84450 -0.69495 -0.60750 -0.55621 -0.49284 -0.47828 -0.44480 -0.41208 -0.38726 -0.36240 -0.34835 -0.34348 -0.32765 -0.30336 -0.28230 -0.27188 -0.24123 -0.23486 -0.21190 -0.00327 0.02804 0.05965 0.06568 0.07013 0.09438 0.10310 0.11465 0.12407 0.14334 0.16627 0.17670 0.20069 0.21187 0.26094 0.29394 0.31140 0.32870 0.36696 0.41946 0.43327 0.44667 0.48893 0.51250 0.53837 0.55781 0.58602 0.62187 0.63265 0.65433 0.71566 0.76240 0.79732 0.80128 0.82333 0.83990 0.88778 0.92396 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3.700294 4.133069 4.555130 3.669489 4.393451 5.148778 4.359547 3.674356 0.000000 2.333612 3.336987 0.992158 2.873653 4.990090 3.777132 4.147768 3.830015 4.479693 3.598577 5.133788 5.310199 5.385741 3.630281 0.000000 2.6936192 1.7347086 1.4830761 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= 93 93 93 93 93 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 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= 1953 NPrTT= 9486 LenC2= 1899 LenP2D= 6656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -701.737302705363 -701.667825781785 0.069476923578 -701.991788786680 -0.323963004895 -702.064452951996 -0.072664165316 -702.140057071098 -0.075604119102 -702.143545346107 -0.003488275009 -702.144077826767 -0.000532480660 -702.144094993207 -0.000017166440 -702.144095776589 -0.000000783381 -702.144094502653 0.000001273936 -702.144094535826 -0.000000033173 -702.144094551165 -0.000000015340 -702.144094590685 -0.000000039520 -702.144094596146 -0.000000005460 -702.144094596325 -0.000000000180 -702.144094596330 -0.000000000004 -702.144094596331 -0.000000000002 -702.144094596 17 7.001938768142e+02 -2.538276941906e+03 6.966414666794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61380096e+00 2.54403406e-02 5.54108519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 8 8 8 7 6 6 1 1 1 1 1 1 1 1 0.072980379 0.065968425 0.011186792 -0.000427562 -0.003100528 0.040731938 -0.013030057 0.035440667 -0.008881779 -0.074212128 -0.090513843 -0.055362187 0.028536603 -0.011452476 -0.002463728 -0.015780321 -0.000715241 0.001283844 0.005859617 0.011646383 0.000145356 -0.005988918 -0.000047761 0.009202665 -0.003431755 -0.001976254 0.003221587 -0.001766087 -0.002051050 -0.000488524 0.006490576 -0.003092319 -0.001498948 -0.003529394 -0.009895646 -0.003484749 0.000647931 0.004373500 0.010024220 0.000630575 0.003647412 -0.002734207 0.003020543 0.001768731 -0.000882280 0.090513843 0.026499267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.178477397991 -702.178502502867 -0.000025104877 -702.178490765882 0.000011736985 -702.178504216740 -0.000013450858 -702.178504714441 -0.000000497701 -702.178504718999 -0.000000004558 -702.178504722021 -0.000000003022 -702.178504722110 -0.000000000089 -702.178504722121 -0.000000000011 -702.178504722129 -0.000000000007 -702.178504722 10 6.995091361782e+02 -2.501753969385e+03 6.788240266854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 -76.478722 -18.787123 -18.786761 -18.738208 -14.004954 -9.973663 -9.898649 -6.450238 -4.667571 -4.667133 -4.663784 -0.958580 -0.925264 -0.867165 -0.837189 -0.689608 -0.600109 -0.553969 -0.489928 -0.471950 -0.436395 -0.412117 -0.400839 -0.360697 -0.351341 -0.340518 -0.326505 -0.309570 -0.285814 -0.272196 -0.240483 -0.232017 -0.202712 -0.038926 0.007351 0.019553 0.061891 0.063355 0.076495 0.087606 0.108217 0.117286 0.132909 0.170666 0.180367 0.189945 0.205186 0.266583 0.288856 0.323486 0.343273 0.359086 0.398837 0.424613 0.435391 0.459759 0.483026 0.522793 0.574869 0.602407 0.621651 0.628126 0.688535 0.708992 0.736730 0.777872 0.780073 0.832465 0.842246 0.869183 0.877406 0.922407 0.945281 0.976910 1.006092 1.069030 1.116700 1.158067 1.222760 1.293429 1.391158 1.447769 1.666573 4.629512 4.648417 4.721422 6.183620 22.501909 22.612523 31.436218 41.388065 41.446244 41.515901 166.533083 106.132641 29.118463 29.118672 29.119651 22.048997 15.959449 15.956382 15.605721 14.672644 14.670640 14.674479 2.545138 2.739630 2.830904 1.846548 1.556433 1.865103 1.695518 1.618546 1.614899 1.532364 1.439447 2.187959 1.448259 1.468869 1.614696 1.549127 2.140630 2.223929 2.321595 2.129490 2.336948 1.970799 2.898852 2.259726 2.123308 1.701735 1.970427 1.692754 1.784928 1.240823 1.266263 1.368404 1.328361 1.195181 1.243483 1.446206 1.479100 1.536655 1.488320 1.669586 1.813128 2.707685 2.512900 2.574465 2.573202 2.198036 2.338384 2.347259 2.528278 2.610599 2.528673 2.223756 2.820899 2.380819 2.791958 2.752627 2.999994 2.997858 2.588682 3.004330 3.008932 3.243005 2.674954 2.604328 2.815873 2.697568 2.709806 2.678746 3.960693 4.246184 4.903406 4.984671 11.474833 11.485849 11.518067 25.397367 57.410156 57.381852 80.073518 105.858918 105.852833 105.848010 431.339717 6.995091361782D+02 PT807.200S 2017-09-19T05:23:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.345687 -0.694755 -0.713026 -0.615272 -0.617658 -0.432902 -0.676684 0.283920 0.237343 0.272972 0.222258 0.301486 0.296070 0.393927 0.396634 0.00000 -9.97366 -9.89865 -6.45024 -4.66757 -4.66713 -4.66378 -0.95858 -0.92526 -0.86717 -0.83719 -0.68961 -0.60011 -0.55397 -0.48993 -0.47195 -0.43640 -0.41212 -0.40084 -0.36070 -0.35134 -0.34052 -0.32650 -0.30957 -0.28581 -0.27220 -0.24048 -0.23202 -0.20271 -0.03893 0.00735 0.01955 0.06189 0.06335 0.07649 0.08761 0.10822 0.11729 0.13291 0.17067 0.18037 0.18994 0.20519 0.26658 0.28886 0.32349 0.34327 0.35909 0.39884 0.42461 0.43539 0.45976 0.48303 0.52279 0.57487 0.60241 0.62165 0.62813 0.68854 0.70899 0.73673 0.77787 0.78007 0.83246 0.84225 0.86918 0.87741 0.92241 0.94528 0.97691 1.00609 1.06903 1.11670 1.15807 1.22276 1.29343 1.39116 1.44777 1.66657 4.62951 4.64842 4.72142 6.18362 22.50191 22.61252 31.43622 41.38806 41.44624 41.51590 166.53308 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 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 -76.47872 -18.78712 -18.78676 -18.73821 -14.00495 -9.97366 -9.89865 -6.45024 -4.66757 -4.66713 -4.66378 -0.95858 -0.92526 -0.86717 -0.83719 -0.68961 -0.60011 -0.55397 -0.48993 -0.47195 -0.43640 -0.41212 -0.40084 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74238 1.22712 0.95602 1.02565 1.06477 0.30850 1.83386 1.82739 1.82603 0.16398 0.16634 0.16730 0.61322 0.52410 0.49918 0.33757 0.21138 0.30816 1.13239 0.85952 0.93524 0.96006 1.13753 1.27215 1.01901 0.44299 0.55709 0.37528 1.13240 0.85949 0.93720 0.95858 1.06496 1.10577 1.25477 0.35443 0.47235 0.54389 1.13273 0.85907 0.96450 1.00430 1.09380 1.04698 1.16798 0.45534 0.42110 0.49817 1.15920 0.83132 0.82709 0.73623 1.17972 0.93623 0.99234 0.51407 0.15391 0.20351 1.17441 0.81420 0.72030 0.70469 0.79510 0.84829 0.93748 0.11036 0.06045 0.23249 1.17422 0.81436 0.72443 0.68598 0.91370 0.87343 0.93161 0.18795 0.13715 0.20307 0.51169 0.20306 0.50639 0.24999 0.50592 0.24108 0.50701 0.25601 0.49628 0.19717 0.49454 0.20446 0.47169 0.14170 0.47099 0.14271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.197062 -0.691266 -0.683842 -0.643969 -0.533620 -0.397765 -0.645891 0.285249 0.243613 0.252997 0.236983 0.306545 0.301001 0.386609 0.386295 0.00000 3.24219699e-01 1.20997262e-01 3.27658384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8241 0.3075 0.8328 1.2113 -48.7629 -52.1324 -47.0164 -6.3288 -2.6850 -3.7553 0.5410 -2.8285 2.2875 -6.3288 -2.6850 -3.7553 -19.1993 -22.5401 0.2447 9.9023 18.8164 7.4124 -5.4919 -9.4440 -0.2824 5.7272 -616.3668 -331.8724 -191.5653 -26.6434 -3.0797 -23.8919 3.6349 -23.8284 -4.5765 -153.8336 -109.0092 -92.0359 -21.1607 1.8478 -4.8298 0 -702.1785047 4.093E-9 5.856E-5 0.4022431,-2.1029333,1.7006903,-4.7052933,-1.9962243,-2.7919695 C01 [X(C2H8N1O3P1)] 0.3242197 0.1209973 0.3276584 @ -0.000114567 -0.000017550 -0.000042903 -0.000072724 -0.000054266 -0.000038736 -0.000010796 -0.000072172 0.000017079 0.000228512 0.000155350 0.000040565 0.000044385 -0.000000454 0.000016507 -0.000163565 -0.000072377 -0.000018972 0.000045517 -0.000014003 0.000004898 -0.000005189 0.000018810 -0.000011331 -0.000001493 -0.000002256 0.000006740 0.000003156 -0.000004480 -0.000015676 0.000002435 -0.000002759 -0.000014150 -0.000012525 -0.000010497 -0.000008846 -0.000002343 0.000008702 0.000007193 0.000044527 0.000055084 0.000038722 0.000014672 0.000012868 0.000018910 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000181769 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H8NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 117.00006099999999 0 1 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29919.inp" -scrdir="/scratch/" chk=000181769-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 000181769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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| 0.000220 0.000073 0.025123 0.007607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.928611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.2423106415 94 212 94 33 33 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 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.750594 0.000000 1.748406 2.785850 0.000000 1.600811 2.780808 2.799897 0.000000 2.810566 3.251487 4.182631 3.537864 0.000000 1.945894 2.822587 2.900682 3.094867 1.438735 0.000000 2.842149 3.142605 3.156817 4.321392 2.478479 1.536823 0.000000 2.439256 3.738535 3.053810 3.277619 2.091788 1.103920 2.186141 0.000000 3.065341 2.711624 3.522233 4.579307 2.757499 2.188718 1.104141 3.105326 0.000000 2.975668 3.441575 2.637374 4.499922 3.427947 2.190671 1.102423 2.523303 1.786351 0.000000 3.828332 4.163650 4.150443 5.202050 2.730506 2.157947 1.103720 2.525280 1.795715 1.799753 0.000000 3.128647 3.783476 4.625703 3.378331 1.021476 2.115031 3.409283 2.406966 3.754223 4.268653 3.634913 0.000000 3.137043 2.995817 4.570106 3.935435 1.022064 2.097739 2.711262 2.990394 2.567342 3.736865 3.006762 1.719903 0.000000 2.331407 0.991440 3.325448 2.847061 3.988117 3.700294 4.133068 4.555130 3.669489 4.393451 5.148777 4.359546 3.674356 0.000000 2.333611 3.336987 0.992158 2.873653 4.990090 3.777132 4.147767 3.830015 4.479692 3.598577 5.133787 5.310198 5.385741 3.630281 0.000000 C2H8NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 2.6936188 1.7347089 1.4830763 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= 1953 NPrTT= 9486 LenC2= 1899 LenP2D= 6656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -701.747678294161 -701.857558247581 -0.109879953420 -701.756552476863 0.101005770718 -701.318312869077 0.438239607786 -701.318280935296 0.000031933781 -697.847800826533 3.470480108763 -701.594608266900 -3.746807440367 -701.973009039613 -0.378400772714 -702.166496106206 -0.193487066593 -702.175516018252 -0.009019912046 -702.178244629854 -0.002728611602 -702.178483645817 -0.000239015963 -702.178518075669 -0.000034429852 -702.178519836162 -0.000001760493 -702.178520101021 -0.000000264859 -702.178520132929 -0.000000031908 -702.178520134198 -0.000000001270 -702.178520134283 -0.000000000085 -702.178520134306 -0.000000000022 -702.178520134301 0.000000000005 -702.178520134 20 6.995090136407e+02 -2.501753725899e+03 6.788238814826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10920851. 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= 4465 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= 4.19D-15 2.08D-09 XBig12= 1.08D+02 5.92D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.19D-15 2.08D-09 XBig12= 2.95D+01 1.26D+00. 45 vectors produced by pass 2 Test12= 4.19D-15 2.08D-09 XBig12= 1.14D-01 6.79D-02. 45 vectors produced by pass 3 Test12= 4.19D-15 2.08D-09 XBig12= 2.65D-05 5.92D-04. 25 vectors produced by pass 4 Test12= 4.19D-15 2.08D-09 XBig12= 2.07D-09 6.63D-06. 4 vectors produced by pass 5 Test12= 4.19D-15 2.08D-09 XBig12= 7.83D-14 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.650 -0.861 63.631 1.956 0.083 54.819 125.730 2.891 122.027 11.162 6.423 98.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT232.800S 2017-09-19T05:24:59.000+02:00 -76.47873 -18.78713 -18.78677 -18.73821 -14.00496 -9.97366 -9.89864 -6.45024 -4.66758 -4.66714 -4.66379 -0.95858 -0.92527 -0.86717 -0.83719 -0.68961 -0.60011 -0.55397 -0.48993 -0.47195 -0.43639 -0.41211 -0.40084 -0.36069 -0.35134 -0.34052 -0.32651 -0.30957 -0.28582 -0.27220 -0.24049 -0.23202 -0.20272 -0.03893 0.00736 0.01955 0.06189 0.06334 0.07650 0.08760 0.10821 0.11728 0.13291 0.17066 0.18036 0.18994 0.20518 0.26657 0.28885 0.32348 0.34325 0.35908 0.39882 0.42460 0.43537 0.45979 0.48302 0.52275 0.57484 0.60240 0.62165 0.62812 0.68853 0.70900 0.73675 0.77789 0.78010 0.83247 0.84224 0.86918 0.87741 0.92241 0.94528 0.97691 1.00610 1.06903 1.11671 1.15807 1.22276 1.29343 1.39118 1.44773 1.66655 4.62950 4.64839 4.72143 6.18361 22.50191 22.61253 31.43621 41.38806 41.44624 41.51590 166.53308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.196941 -0.691238 -0.683794 -0.643974 -0.533621 -0.397694 -0.645955 0.285231 0.243631 0.253022 0.236980 0.306548 0.301001 0.386621 0.386301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 P O O O N C C 1.196941 -0.304617 -0.297493 -0.643974 0.073928 -0.112463 0.087677 0.00000 3.27657318e-01 1.01382200e-01 3.30783125e-01 7.46495078e+01 -8.61363232e-01 6.36314569e+01 1.95568816e+00 8.26165119e-02 5.48189313e+01 -8.5534 -0.0016 -0.0015 -0.0015 15.5784 18.0667 58.3968 121.2622 135.8400 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 58.3839 121.2441 135.8376 173.5855 242.5743 247.9765 254.2075 331.7747 335.7342 347.0200 372.7986 407.1818 471.8362 550.9207 585.5159 677.9997 709.5658 908.1248 965.3952 970.8226 985.0473 1048.7469 1064.3604 1171.9943 1223.9222 1278.2126 1361.9477 1396.4104 1464.9116 1480.7873 1644.2272 2999.5060 3049.1910 3100.2231 3113.7777 3499.4453 3571.1236 3583.7173 3631.5976 3.9138 4.1223 3.3877 1.8090 3.5944 2.2457 1.5615 2.7240 1.6696 1.3383 2.2051 2.2970 2.2900 2.9817 1.6030 6.7806 7.9811 2.4680 2.0959 1.1798 1.2117 1.4529 2.4617 2.0304 1.7434 1.4357 1.3385 1.2053 1.0437 1.0466 1.0971 1.0354 1.0871 1.1006 1.1001 1.0448 1.0660 1.0661 1.1005 0.0079 0.0357 0.0368 0.0321 0.1246 0.0814 0.0595 0.1767 0.1109 0.0950 0.1806 0.2244 0.3004 0.5332 0.3238 1.8364 2.3675 1.1992 1.1509 0.6552 0.6927 0.9415 1.6431 1.6432 1.5387 1.3820 1.4629 1.3848 1.3196 1.3521 1.7476 5.4884 5.9550 6.2327 6.2844 7.5382 8.0100 8.0672 8.5513 0.0912 6.4203 5.1519 8.7645 23.8937 48.0134 8.7158 100.0508 159.5163 10.6273 92.0432 27.1267 7.0853 14.1646 438.4436 88.5968 264.1874 12.5103 3.4367 42.0273 0.1508 15.6771 175.6332 45.9854 29.6144 7.3658 9.1838 25.6836 14.3862 7.7657 59.5532 15.0848 6.3014 18.0611 10.1499 17.3905 28.8759 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