Gaussian 09 GINC-KIMIK2031 CBGUSER 000176049 EM64L-G09RevD.01 21-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 193.05296099999993 0 1 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10281.inp" -scrdir="/scratch/" chk=000176049.chk nprocshared=4 mem=7500MB #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 000176049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 2 3 4 7 21 22 13 23 7 17 18 8 14 9 10 11 15 12 16 13 19 13 20 1.6181 1.6167 1.5011 1.8011 0.9808 0.981 1.3612 0.9726 1.4689 1.0193 1.0192 1.4911 1.0965 1.3948 1.3949 1.3949 1.0867 1.395 1.0858 1.3948 1.0867 1.3947 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 13 7 7 17 1 1 1 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 5 5 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 21 22 23 17 18 18 6 8 14 8 14 14 9 10 10 11 15 15 12 16 16 13 19 19 13 20 20 11 12 12 103.0101 114.2466 102.9116 114.8451 104.9182 115.3882 118.8893 118.9296 108.901 109.4816 110.1884 106.4039 99.3106 118.4684 106.2536 115.3363 107.0409 109.3925 120.0115 119.9844 120.0041 119.9964 120.9288 119.0748 119.9942 121.3333 118.6715 119.9994 119.28 120.7206 120.001 119.6645 120.3345 119.9607 120.0344 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 23 23 17 17 17 18 18 18 1 1 6 6 14 14 7 7 10 10 7 7 9 9 8 8 15 15 8 8 16 16 9 9 19 19 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 22 22 22 6 8 14 6 8 14 6 8 14 11 12 1 8 14 1 8 14 9 10 9 10 9 10 11 15 11 15 12 16 12 16 13 19 13 19 13 20 13 20 5 12 5 12 5 11 5 11 -74.3092 50.9322 176.7831 74.3951 -50.4566 -178.2138 169.2876 -65.1076 58.3638 61.8244 -172.5709 -49.0994 -65.6022 60.0026 -176.526 -0.0378 -179.9934 -175.5362 56.7246 -65.2382 67.7689 -59.9704 178.0668 122.5885 -57.3791 -120.0009 60.0315 0.6903 -179.2774 -179.9539 0.006 0.0137 179.9736 179.9667 -0.4144 -0.0009 179.618 -0.0197 179.9968 -179.9803 0.0362 -0.0059 179.9016 -179.635 0.2726 -179.9427 0.0128 0.0405 179.996 179.9555 0.0 0.0486 -179.9069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4841 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.71D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00176 0.00262 0.00513 0.00593 0.01397 0.01649 0.02150 0.02155 0.02157 0.02158 0.02161 0.02170 0.02172 0.02201 0.02229 0.04666 0.05235 0.05933 0.06163 0.08330 0.09962 0.12992 0.14366 0.14790 0.15880 0.15933 0.15994 0.16001 0.16011 0.16237 0.16565 0.17129 0.18144 0.19972 0.21016 0.22060 0.22977 0.23991 0.24963 0.24992 0.32577 0.34254 0.34419 0.35199 0.35206 0.35259 0.35345 0.38776 0.42235 0.42617 0.44488 0.46068 0.46392 0.46484 0.46509 0.48122 0.49869 0.51160 0.51406 0.52794 0.53263 0.71105 RFO step: Lambda=-2.76144518D-08. 1 2 3 0.00177087 0.00000159 0.00000000 0.00000179 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.31390 3.29618 3.02657 3.71534 1.87434 1.87059 2.65323 1.86975 2.71826 1.93210 1.93011 2.86443 2.08458 2.67350 2.68730 2.66581 2.07085 2.65957 2.07275 2.67581 2.07422 2.67258 2.06688 1.77619 1.96858 1.85935 2.00254 1.66470 2.13968 1.96343 2.01378 1.93860 2.03144 2.03500 2.01369 1.94043 1.91334 1.76046 1.97741 1.92298 1.93758 2.09541 2.11239 2.07443 2.11052 2.08806 2.08460 2.10792 2.09482 2.07993 2.08448 2.09511 2.10359 2.08742 2.12029 2.07540 2.14409 2.03751 2.10158 -2.33031 -0.17573 2.21961 1.30728 -0.82408 -3.08825 2.76588 -1.31733 0.72713 0.95102 -3.13219 -1.08773 -1.21307 0.98690 3.03136 0.00024 3.13620 -1.01573 3.10344 0.92097 1.45536 -0.70865 -2.89112 2.23285 -0.95626 -1.87161 1.22246 0.30297 -2.88614 3.09245 -0.04436 -0.00265 -3.13946 -3.08777 0.08849 0.00687 -3.10005 -0.00468 3.13919 3.13214 -0.00718 -0.00366 -3.13219 3.10355 -0.02498 -3.13946 0.00796 -0.00016 -3.13591 -3.13993 -0.00383 -0.01107 3.12504 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00021 0.00000 0.00011 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00042 0.00012 -0.00043 -0.00033 -0.00021 0.00041 0.00007 -0.00008 0.00000 -0.00001 0.00005 0.00010 0.00001 0.00013 -0.00014 -0.00002 -0.00001 0.00003 -0.00009 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00311 0.00304 0.00333 0.00224 0.00199 0.00180 -0.00031 -0.00023 -0.00022 -0.00061 -0.00053 -0.00052 -0.00022 -0.00014 -0.00013 -0.00005 -0.00006 0.00017 0.00001 0.00000 0.00042 0.00026 0.00024 0.00137 0.00114 0.00147 0.00123 0.00146 0.00122 -0.00022 -0.00019 0.00001 0.00003 0.00018 0.00017 -0.00005 -0.00007 0.00003 0.00000 0.00001 -0.00002 0.00005 0.00003 0.00007 0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00007 -0.00001 0.00014 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00011 -0.00001 0.00001 0.00009 0.00007 -0.00006 0.00005 0.00001 -0.00022 -0.00021 -0.00010 0.00000 0.00008 -0.00005 -0.00003 -0.00004 0.00004 -0.00005 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00045 -0.00051 -0.00053 0.00103 0.00118 0.00103 -0.00063 -0.00061 -0.00057 -0.00063 -0.00061 -0.00056 -0.00075 -0.00073 -0.00068 0.00000 0.00006 0.00003 -0.00006 -0.00005 -0.00076 -0.00085 -0.00085 0.00076 0.00053 0.00080 0.00057 0.00075 0.00052 -0.00007 -0.00016 0.00015 0.00007 0.00015 -0.00004 -0.00008 -0.00027 -0.00012 -0.00006 -0.00004 0.00003 -0.00001 -0.00006 0.00018 0.00013 0.00010 0.00003 0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00008 -0.00010 0.00028 -0.00002 0.00025 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00038 0.00000 -0.00044 -0.00032 -0.00013 0.00048 0.00000 -0.00003 0.00001 -0.00023 -0.00016 0.00000 0.00001 0.00021 -0.00020 -0.00005 -0.00005 0.00006 -0.00014 0.00014 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00267 0.00254 0.00280 0.00326 0.00317 0.00284 -0.00095 -0.00085 -0.00079 -0.00123 -0.00114 -0.00108 -0.00097 -0.00087 -0.00082 -0.00005 0.00000 0.00021 -0.00004 -0.00005 -0.00035 -0.00060 -0.00060 0.00213 0.00166 0.00227 0.00180 0.00221 0.00175 -0.00029 -0.00035 0.00016 0.00010 0.00033 0.00012 -0.00013 -0.00034 -0.00010 -0.00006 -0.00004 0.00000 0.00004 -0.00003 0.00024 0.00017 0.00006 0.00000 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00010 3.31380 3.29646 3.02656 3.71559 1.87437 1.87059 2.65317 1.86974 2.71826 1.93213 1.93014 2.86441 2.08459 2.67355 2.68727 2.66576 2.07085 2.65960 2.07276 2.67584 2.07422 2.67255 2.06688 1.77657 1.96859 1.85891 2.00222 1.66457 2.14016 1.96343 2.01376 1.93861 2.03121 2.03484 2.01369 1.94043 1.91356 1.76026 1.97736 1.92293 1.93765 2.09527 2.11254 2.07441 2.11052 2.08802 2.08463 2.10793 2.09481 2.07995 2.08449 2.09513 2.10356 2.08743 2.12027 2.07541 2.14407 2.03755 2.10155 -2.32763 -0.17320 2.22241 1.31054 -0.82091 -3.08541 2.76494 -1.31818 0.72634 0.94979 -3.13333 -1.08881 -1.21405 0.98602 3.03054 0.00019 3.13620 -1.01552 3.10340 0.92092 1.45502 -0.70925 -2.89173 2.23498 -0.95459 -1.86935 1.22426 0.30519 -2.88439 3.09217 -0.04471 -0.00249 -3.13936 -3.08744 0.08862 0.00673 -3.10040 -0.00478 3.13913 3.13210 -0.00717 -0.00362 -3.13222 3.10379 -0.02480 -3.13940 0.00796 -0.00014 -3.13596 -3.13996 -0.00380 -0.01103 3.12513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.007857 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.471597e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 2 3 4 7 21 22 13 23 7 17 18 8 14 9 10 11 15 12 16 13 19 13 20 1.7536 1.7443 1.6016 1.9661 0.9919 0.9899 1.404 0.9894 1.4384 1.0224 1.0214 1.5158 1.1031 1.4148 1.4221 1.4107 1.0958 1.4074 1.0969 1.416 1.0976 1.4143 1.0937 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 13 7 7 17 1 1 1 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 5 5 11 1 1 1 1 1 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 21 22 23 17 18 18 6 8 14 8 14 14 9 10 10 11 15 15 12 16 16 13 19 19 13 20 20 11 12 12 101.7683 112.7916 106.5329 114.7371 95.3805 122.5946 112.4962 115.3814 111.0734 116.3931 116.5968 115.3759 111.1782 109.6265 100.8669 113.2975 110.1787 111.0154 120.0581 121.0313 118.8558 120.9238 119.6369 119.4388 120.7748 120.0245 119.1714 119.4317 120.0412 120.527 119.6004 121.4838 118.9116 122.847 116.7408 120.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 23 23 17 17 17 18 18 18 1 1 6 6 14 14 7 7 10 10 7 7 9 9 8 8 15 15 8 8 16 16 9 9 19 19 10 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 21 21 21 22 22 22 6 8 14 6 8 14 6 8 14 11 12 1 8 14 1 8 14 9 10 9 10 9 10 11 15 11 15 12 16 12 16 13 19 13 19 13 20 13 20 5 12 5 12 5 11 5 -133.5168 -10.0687 127.1745 74.9015 -47.2163 -176.9438 158.4735 -75.4775 41.6614 54.4896 -179.4614 -62.3225 -69.504 56.545 173.6839 0.0138 179.6911 -58.1971 177.8141 52.7675 83.3862 -40.6026 -165.6492 127.9331 -54.7894 -107.2354 70.0421 17.3591 -165.3634 177.1846 -2.5414 -0.1518 -179.8779 -176.9162 5.0703 0.3934 -177.6201 -0.2682 179.8621 179.4584 -0.4113 -0.2098 -179.4613 177.8204 -1.4311 -179.878 0.4562 -0.0089 -179.6747 -179.905 -0.2194 -0.6342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74221 1.22737 0.95284 1.02769 1.05291 0.10712 1.83141 1.83509 1.82955 0.16523 0.16408 0.16620 0.58140 0.61912 0.55199 0.33037 0.19260 0.31428 1.13217 0.85966 0.92195 0.94098 1.23289 1.24430 1.03395 0.51094 0.50855 0.29872 1.13218 0.85964 0.92395 0.94327 1.00795 1.21726 1.28379 0.26447 0.50402 0.52735 1.13252 0.85920 0.95072 0.99136 1.19589 1.02709 1.17403 0.48861 0.33759 0.47113 1.13224 0.85949 0.94758 0.88125 1.03235 1.17642 1.27616 0.25122 0.36935 0.47994 1.15941 0.83095 0.84588 0.77958 1.19593 0.98015 0.88612 0.50410 0.16581 0.14215 1.17415 0.81402 0.70249 0.84197 0.90636 0.95892 0.82479 0.11833 0.38280 0.10752 1.17429 0.81397 0.75165 0.33594 0.88657 0.91598 0.83043 -0.17403 -0.30236 0.12414 1.17436 0.81401 0.75370 0.53865 0.92023 0.92733 0.78326 0.12017 0.20619 0.21595 1.17435 0.81398 0.75274 0.55006 0.92997 0.92053 0.78379 0.08424 0.10122 0.23877 1.17427 0.81410 0.74433 0.52928 0.92986 0.90046 0.83114 0.16256 0.07960 0.25937 1.17430 0.81409 0.74890 0.53245 0.91811 0.92433 0.80838 0.05879 0.17355 0.22188 1.17439 0.81401 0.77991 0.26805 0.78629 0.94822 0.83034 -0.01139 -0.04814 0.14344 0.51291 0.16339 0.52011 0.23810 0.51607 0.20629 0.50737 0.21332 0.50493 0.20214 0.51882 0.25847 0.51474 0.22882 0.47100 0.13368 0.46978 0.13533 0.49350 0.15128 0.9059 2.7091 -1.7401 3.3449 -71.0388 -86.3053 -77.5942 8.3645 7.9410 -0.4090 7.2740 -7.9925 0.7185 8.3645 7.9410 -0.4090 26.1532 22.7999 0.9696 46.6315 23.3314 -72.5541 3.1525 -8.6604 2.6220 -14.1977 -2396.0652 -487.9753 -360.5121 232.8930 92.3033 -61.6953 -10.5836 38.4215 29.9285 -644.9839 -520.7340 -145.5425 -14.9380 -0.9644 28.9908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753638 0.000000 1.744264 2.713930 0.000000 1.601594 2.795774 2.818787 0.000000 6.708250 6.930355 8.247149 6.795389 0.000000 2.824528 4.210619 3.021200 3.683051 6.416753 0.000000 1.966074 2.983779 2.747916 3.134178 5.750941 1.438440 0.000000 2.857460 3.536517 4.120161 3.588473 4.236311 2.468084 1.515793 0.000000 4.004839 4.222879 5.154376 4.893124 3.747035 3.464993 2.539175 1.414757 0.000000 3.282644 4.142736 4.764519 3.339278 3.694928 3.173512 2.557784 1.422055 2.442470 0.000000 5.141733 5.265068 6.455995 5.767896 2.476474 4.668027 3.842001 2.458213 1.410684 2.826221 0.000000 4.596929 5.200928 6.145146 4.516258 2.399658 4.450272 3.851373 2.459886 2.825107 1.407384 2.456127 0.000000 5.379415 5.684055 6.871922 5.606910 1.404026 5.062146 4.348371 2.833588 2.440922 2.438689 1.415976 1.414266 0.000000 2.429004 2.902393 2.811759 3.888750 6.247123 2.093004 1.103111 2.171121 2.649008 3.459265 4.054503 4.625228 4.857204 0.000000 4.289452 4.313350 5.154195 5.446040 4.640405 3.644879 2.740017 2.176174 1.095848 3.437481 2.170370 3.920943 3.432471 2.399147 0.000000 2.990594 4.147617 4.431872 2.603761 4.563585 3.159071 2.776091 2.187754 3.439559 1.096852 3.922567 2.165335 3.428679 3.818194 4.348845 0.000000 3.034270 4.425324 2.618340 3.962673 7.431942 1.022422 2.102851 3.396689 4.342444 4.128808 5.613254 5.444372 6.068857 2.435553 4.356876 3.989518 0.000000 3.255856 4.794861 3.660633 3.683910 6.168450 1.021370 2.104242 2.658519 3.772295 2.905139 4.765022 4.103837 4.892446 2.986574 4.185279 2.716753 1.727309 0.000000 6.066305 6.007430 7.302309 6.792956 2.745048 5.535391 4.716350 3.450118 2.178337 3.923842 1.097629 3.452664 2.188306 4.739177 2.498795 5.020123 6.435743 5.705498 0.000000 5.248063 5.915216 6.827190 4.845655 2.591833 5.225068 4.742688 3.459125 3.918595 2.187429 3.438104 1.093744 2.166126 5.599737 5.014404 2.513467 6.191883 4.726549 4.344396 0.000000 2.321649 0.991856 3.479252 2.817375 6.879844 4.945038 3.705358 3.977204 4.657561 4.309286 5.502385 5.210486 5.743458 3.772812 4.891870 4.254255 5.237555 5.397449 6.252139 5.797322 0.000000 2.345738 3.054358 0.989872 3.034317 9.031445 3.946372 3.696439 5.000257 6.059785 5.522253 7.328250 6.885896 7.680748 3.762393 6.076564 5.075372 3.478935 4.494700 8.184334 7.489802 3.660334 0.000000 7.282526 7.363024 8.768964 7.528436 0.989430 6.915545 6.208290 4.713094 3.940208 4.420991 2.541804 3.243648 1.987275 6.559232 4.662781 5.373900 7.916035 6.763693 2.387734 3.564929 7.351199 9.583844 0.000000 1.4557912 0.3604189 0.3469914 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4815 LenP2D= 16114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -968.266030196618 -968.214554616972 0.051475579646 -968.549385165358 -0.334830548386 -967.296737103725 1.252648061633 -968.641641975974 -1.344904872249 -968.744456926043 -0.102814950068 -968.744845369565 -0.000388443523 -968.745115212687 -0.000269843121 -968.745151572279 -0.000036359592 -968.745153148006 -0.000001575728 -968.745202173296 -0.000049025290 -968.745202203820 -0.000000030523 -968.745202354990 -0.000000151171 -968.745202455687 -0.000000100697 -968.745202466293 -0.000000010606 -968.745202466886 -0.000000000593 -968.745202466903 -0.000000000017 -968.745202466898 0.000000000005 -968.745202467 18 9.662526092781e+02 -4.165820693404e+03 1.288953974488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 983040000 MDV= 904048976 LenX= 904048976 LenY= 904023571 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56420011e-01 1.06585765e+00 -6.84614224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025574921 0.035215844 0.003598696 0.013486326 0.013069738 -0.063346887 -0.052351946 0.033007686 0.010341748 0.000032498 -0.097639077 0.026255880 0.023064204 -0.020968979 0.002416397 0.007427716 0.002892245 0.018142944 -0.003736040 0.025338790 0.010756182 -0.014249301 0.000710627 -0.008940157 0.003801417 0.006273017 -0.003247809 0.008279921 -0.009396561 0.004472696 -0.003761579 0.012598340 -0.002415707 -0.000482179 -0.015115064 0.006375991 -0.012167090 0.005413116 0.000252305 -0.001558500 0.003625821 -0.003025260 -0.004001517 0.005011329 -0.001852431 -0.005757200 -0.004310984 0.000353330 0.000104202 0.010424865 0.006766186 -0.004341146 -0.012369642 0.004258529 0.006058908 0.005084233 -0.002981463 0.004539215 -0.003980267 0.000146839 0.002185746 -0.002412123 -0.005133570 -0.004423633 -0.001532612 0.002746564 0.012275055 0.009059659 -0.005941001 0.097639077 0.018894320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.792986404986 -968.793041688507 -0.000055283521 -968.793040837575 0.000000850932 -968.793042279519 -0.000001441944 -968.792979152498 0.000063127021 -968.792978553129 0.000000599369 -968.792979320400 -0.000000767271 -968.792979343264 -0.000000022864 -968.792979360006 -0.000000016742 -968.792979360404 -0.000000000398 -968.792979360453 -0.000000000049 -968.792979360469 -0.000000000016 -968.792979360 12 9.648379018802e+02 -4.102688840925e+03 1.258426353523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 983040000 MDV= 904048976 LenX= 904048976 LenY= 904023571 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.477811 -18.802634 -18.786470 -18.784291 -18.738146 -14.002597 -9.979988 -9.974233 -9.927165 -9.922630 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0.813510 0.845528 0.862474 0.873546 0.902018 0.922115 0.954167 0.956198 0.967221 0.996768 1.004618 1.009676 1.043097 1.056681 1.094133 1.142242 1.169590 1.252583 1.320980 1.355064 1.409672 1.466978 1.482199 1.667226 1.710554 4.643474 4.684974 4.722708 6.204811 22.294088 22.507564 22.560272 22.595279 22.640043 22.693453 22.768424 31.456071 41.397913 41.456866 41.507401 41.514167 166.554878 106.132650 29.116888 29.118518 29.118402 29.119480 22.048481 15.957424 15.957770 15.955062 15.955040 15.954783 15.954666 15.954482 15.606125 14.672663 14.670496 14.675382 2.583138 2.545432 2.743942 2.825295 1.814667 1.586205 1.730610 1.610386 1.811224 1.789677 1.659041 1.753420 1.375508 1.668102 1.670145 1.461363 1.575715 1.410395 1.963386 1.476059 1.316388 1.763692 1.334830 1.699767 2.155063 1.721855 2.186280 1.777611 1.642336 2.219337 2.219994 1.737346 1.705585 2.191888 1.707636 2.017322 1.788499 1.755758 2.492437 2.320228 1.957204 1.626866 1.613147 2.096806 1.663906 1.412624 1.843143 1.819154 1.399930 1.648596 1.432682 1.539534 1.582718 1.587670 1.821637 1.439611 1.180197 1.327080 1.352494 1.494751 1.452240 1.596129 1.593747 1.436913 1.969812 1.699683 1.814452 2.043956 1.895665 2.097025 2.057655 1.837620 1.806952 1.873026 2.107122 2.052199 2.303110 2.358685 2.339060 2.335674 2.181897 2.064734 2.294966 2.575764 3.226798 2.629435 2.514577 2.401611 2.448605 1.962757 2.371463 2.297717 2.599163 2.538658 2.674195 2.390065 2.543537 2.488819 2.835632 2.769395 3.264264 3.016557 3.000021 2.851075 2.616085 2.926361 2.881195 2.972894 2.914263 2.916053 2.621306 2.998239 2.837365 2.918315 2.983317 2.546883 2.872317 2.848517 3.799752 4.070778 3.188694 4.815485 4.941499 5.058641 11.477384 11.503138 11.507968 25.393683 57.407618 57.409609 57.407655 57.403415 57.386962 57.396929 57.382509 80.072898 105.857342 105.852563 105.846236 105.847879 431.362535 9.648379018802D+02 PT3436.300S 2017-09-21T01:18:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O N C C C C C C C H H H H H H H H H H 1.308526 -0.684108 -0.663882 -0.628119 -0.405998 -0.490062 -0.831347 0.643407 -0.453846 -0.349637 -0.424990 -0.374771 0.314868 0.323701 0.241788 0.277647 0.279314 0.292930 0.222710 0.256439 0.395321 0.394888 0.355221 0.00000 -14.00260 -9.97999 -9.97423 -9.92717 -9.92263 -9.92112 -9.91720 -9.91329 -6.44905 -4.66638 -4.66597 -4.66260 -0.98064 -0.95802 -0.92289 -0.86707 -0.83838 -0.78611 -0.70220 -0.69139 -0.63557 -0.58329 -0.56781 -0.54238 -0.50466 -0.48604 -0.47489 -0.44972 -0.43970 -0.41930 -0.40300 -0.39641 -0.38882 -0.37701 -0.36575 -0.33993 -0.33881 -0.33180 -0.31400 -0.30514 -0.29835 -0.28563 -0.27472 -0.24400 -0.23806 -0.23309 -0.20785 -0.19667 -0.05321 -0.05022 -0.02965 0.00591 0.02067 0.02540 0.06751 0.06903 0.07693 0.08243 0.09007 0.09722 0.11238 0.13514 0.14286 0.14844 0.15864 0.17767 0.19290 0.19544 0.21449 0.23952 0.26799 0.27878 0.30491 0.31516 0.32180 0.33132 0.33242 0.35389 0.35745 0.36671 0.38140 0.38839 0.39009 0.39732 0.40853 0.41623 0.42166 0.44257 0.45191 0.46996 0.48200 0.48988 0.49618 0.50334 0.54424 0.58806 0.61215 0.62104 0.62754 0.63306 0.64424 0.65872 0.66911 0.67091 0.69708 0.71107 0.73516 0.74831 0.76354 0.77713 0.78497 0.81351 0.84553 0.86247 0.87355 0.90202 0.92212 0.95417 0.95620 0.96722 0.99677 1.00462 1.00968 1.04310 1.05668 1.09413 1.14224 1.16959 1.25258 1.32098 1.35506 1.40967 1.46698 1.48220 1.66723 1.71055 4.64347 4.68497 4.72271 6.20481 22.29409 22.50756 22.56027 22.59528 22.64004 22.69345 22.76842 31.45607 41.39791 41.45687 41.50740 41.51417 166.55488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.47781 -18.80263 -18.78647 -18.78429 -18.73815 -14.00260 -9.97999 -9.97423 -9.92717 -9.92263 -9.92112 -9.91720 -9.91329 -6.44905 -4.66638 -4.66597 -4.66260 -0.98064 -0.95802 -0.92289 -0.86707 -0.83838 -0.78611 -0.70220 -0.69139 -0.63557 -0.58329 -0.56781 -0.54238 -0.50466 -0.48604 -0.47489 -0.44972 -0.43970 -0.41930 -0.40300 -0.39641 -0.38882 -0.37701 -0.36575 -0.33993 -0.33881 -0.33180 -0.31400 -0.30514 -0.29835 -0.28563 -0.27472 -0.24400 -0.23806 -0.23309 -0.20785 -0.19667 -0.05321 -0.05022 -0.02965 0.00591 0.02067 0.02540 0.06751 0.06903 0.07693 0.08243 0.09007 0.09722 0.11238 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-0.42578 -0.15518 -0.73411 0.13756 -0.18222 0.37178 -0.13460 0.33739 0.36641 0.08496 0.23848 -0.15880 -0.20307 0.10038 -0.12706 -0.06088 -0.06544 0.35518 0.00056 -0.00433 -0.02435 -0.02141 0.00234 0.04946 0.01978 0.02763 0.01027 -0.05220 -0.00700 -0.00529 -0.00057 -0.00365 -0.00558 0.00385 -0.00419 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74239 1.22710 0.95633 1.02530 1.06094 0.33525 1.82863 1.83167 1.82650 0.16640 0.16443 0.16699 0.53525 0.58628 0.50805 0.37553 0.15684 0.32605 1.13241 0.85947 0.93941 0.95410 1.29277 1.13306 0.99721 0.57594 0.44705 0.34031 1.13237 0.85954 0.93383 0.95702 0.98862 1.19484 1.25180 0.30081 0.52191 0.55788 1.13273 0.85907 0.96474 1.00280 1.18364 0.94580 1.17953 0.51280 0.34915 0.50409 1.13231 0.85944 0.94914 0.89860 1.00449 1.16645 1.28285 0.25146 0.38676 0.49731 1.15921 0.83127 0.82688 0.74457 1.05672 1.12937 0.91923 0.30818 0.40211 0.15646 1.17437 0.81404 0.70972 0.84544 0.87670 0.90525 0.81305 0.12909 0.28570 0.07076 1.17433 0.81404 0.74899 0.37519 0.86854 0.91001 0.82490 -0.15998 -0.24369 0.16856 1.17441 0.81404 0.75511 0.55394 0.90513 0.92708 0.77294 0.09487 0.19016 0.21981 1.17439 0.81403 0.75241 0.55529 0.92457 0.91956 0.76729 0.07644 0.07470 0.25516 1.17432 0.81415 0.74463 0.53362 0.91838 0.89580 0.82112 0.14845 0.06663 0.26445 1.17434 0.81411 0.74960 0.54826 0.90742 0.92631 0.79525 0.05655 0.16170 0.22658 1.17449 0.81404 0.77755 0.32196 0.76897 0.93839 0.81336 -0.01135 -0.05017 0.16456 0.51048 0.18003 0.51516 0.24864 0.51001 0.20826 0.49229 0.18780 0.49498 0.19607 0.51291 0.26343 0.51053 0.23321 0.47184 0.14223 0.47099 0.13988 0.48425 0.15981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O N C C C C C C C H H H H H H H H H H 1.180075 -0.671735 -0.698616 -0.634347 -0.428802 -0.534022 -0.624102 0.519131 -0.407485 -0.313840 -0.381546 -0.360113 0.288192 0.309489 0.236205 0.281729 0.319913 0.308949 0.223660 0.256263 0.385929 0.389130 0.355943 0.00000 4.79097303e-01 8.97882556e-01 -1.43779822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2177 2.2822 -0.3655 2.6124 -70.5318 -89.0104 -79.7633 5.8295 -5.2741 -0.6934 9.2367 -9.2419 0.0052 5.8295 -5.2741 -0.6934 51.6492 26.2732 8.4189 43.7949 35.3658 -18.3450 6.3994 -15.6960 -0.8960 -19.1080 -2398.4516 -569.8287 -401.2997 211.7548 -89.2696 -58.9087 -50.6788 -9.5229 0.8629 -666.8224 -565.8802 -179.7772 -4.9276 -0.7139 24.8258 0 -968.7929794 6.488E-9 1.722E-5 6.867266,-6.8711266,0.0038606,4.3340971,-3.9211483,-0.5155522 C01 [X(C7H10N1O4P1)] 0.4790973 0.8978826 -0.1437798 @ 0.000046268 -0.000019565 0.000032623 -0.000017431 0.000024297 -0.000006029 -0.000030631 0.000033976 -0.000017863 -0.000004465 0.000019404 -0.000020895 -0.000018364 0.000003370 0.000003729 0.000018869 0.000025361 0.000046750 -0.000008765 -0.000026423 -0.000051414 -0.000015545 -0.000015212 0.000010014 0.000025400 0.000010285 0.000011702 -0.000000581 0.000000125 -0.000013681 -0.000015869 0.000006140 0.000001420 0.000004586 0.000002139 -0.000000993 0.000023293 -0.000026891 0.000002267 -0.000002554 0.000002541 -0.000004503 0.000001559 -0.000001493 0.000000849 -0.000005794 0.000001237 0.000004951 -0.000015844 0.000011961 -0.000015995 -0.000000494 -0.000018117 -0.000004926 0.000006589 -0.000006104 0.000001719 -0.000005278 -0.000005461 0.000001984 0.000014575 -0.000016576 -0.000008830 -0.000000177 0.000005336 0.000022789 0.000000654 -0.000010331 0.000004331 193.05296099999993 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000176049 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.05296099999993 0 1 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11504.inp" -scrdir="/scratch/" chk=000176049-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 000176049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000060 0.102447 0.034108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.219195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.6316139606 158 364 158 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753637 0.000000 1.744264 2.713930 0.000000 1.601594 2.795774 2.818788 0.000000 6.708250 6.930355 8.247149 6.795389 0.000000 2.824529 4.210619 3.021200 3.683051 6.416753 0.000000 1.966074 2.983778 2.747915 3.134178 5.750942 1.438440 0.000000 2.857460 3.536517 4.120160 3.588473 4.236311 2.468083 1.515793 0.000000 4.004839 4.222879 5.154375 4.893123 3.747034 3.464994 2.539176 1.414757 0.000000 3.282644 4.142736 4.764519 3.339277 3.694928 3.173512 2.557785 1.422056 2.442470 0.000000 5.141734 5.265069 6.455995 5.767896 2.476474 4.668027 3.842002 2.458214 1.410684 2.826221 0.000000 4.596929 5.200928 6.145146 4.516258 2.399658 4.450272 3.851373 2.459886 2.825106 1.407384 2.456126 0.000000 5.379416 5.684055 6.871921 5.606910 1.404027 5.062146 4.348371 2.833588 2.440921 2.438689 1.415975 1.414266 0.000000 2.429004 2.902393 2.811759 3.888749 6.247123 2.093004 1.103110 2.171120 2.649008 3.459265 4.054503 4.625228 4.857203 0.000000 4.289453 4.313351 5.154195 5.446040 4.640406 3.644879 2.740018 2.176174 1.095849 3.437481 2.170371 3.920943 3.432471 2.399147 0.000000 2.990594 4.147617 4.431872 2.603761 4.563585 3.159071 2.776092 2.187755 3.439559 1.096852 3.922567 2.165335 3.428679 3.818193 4.348846 0.000000 3.034270 4.425323 2.618339 3.962673 7.431942 1.022422 2.102851 3.396688 4.342444 4.128808 5.613254 5.444372 6.068857 2.435552 4.356876 3.989518 0.000000 3.255856 4.794860 3.660632 3.683910 6.168450 1.021369 2.104242 2.658518 3.772294 2.905139 4.765022 4.103837 4.892445 2.986574 4.185280 2.716753 1.727309 0.000000 6.066304 6.007430 7.302308 6.792956 2.745049 5.535390 4.716350 3.450118 2.178336 3.923842 1.097628 3.452664 2.188306 4.739176 2.498795 5.020123 6.435742 5.705497 0.000000 5.248064 5.915216 6.827190 4.845655 2.591833 5.225068 4.742689 3.459126 3.918595 2.187430 3.438104 1.093745 2.166127 5.599737 5.014405 2.513467 6.191883 4.726549 4.344396 0.000000 2.321649 0.991856 3.479252 2.817375 6.879844 4.945038 3.705358 3.977205 4.657561 4.309286 5.502385 5.210487 5.743458 3.772812 4.891871 4.254255 5.237554 5.397449 6.252139 5.797323 0.000000 2.345738 3.054357 0.989873 3.034318 9.031445 3.946373 3.696439 5.000258 6.059786 5.522253 7.328251 6.885896 7.680748 3.762394 6.076564 5.075372 3.478935 4.494701 8.184333 7.489803 3.660334 0.000000 7.282526 7.363024 8.768963 7.528435 0.989429 6.915545 6.208290 4.713094 3.940207 4.420990 2.541803 3.243647 1.987275 6.559232 4.662781 5.373899 7.916034 6.763692 2.387734 3.564929 7.351199 9.583844 0.000000 C7H10NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:9,10,11,12,8,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.4/rA:23P4OOO1ONCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s7;s9;s10;s6;s6;s11;s12;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4557913 0.3604189 0.3469914 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= 5253 NPrTT= 26408 LenC2= 4815 LenP2D= 16114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -968.303942026284 -968.035163538145 0.268778488140 -968.385120746498 -0.349957208354 -967.464153757848 0.920966988651 -968.761393995748 -1.297240237901 -968.789140505693 -0.027746509945 -968.792531081948 -0.003390576255 -968.792818784610 -0.000287702662 -968.792894668110 -0.000075883499 -968.792902763425 -0.000008095315 -968.792979272214 -0.000076508789 -968.792977922643 0.000001349571 -968.792979602918 -0.000001680274 -968.792979710957 -0.000000108039 -968.792979750462 -0.000000039505 -968.792979755574 -0.000000005112 -968.792979755879 -0.000000000305 -968.792979755899 -0.000000000020 -968.792979755883 0.000000000015 -968.792979756 19 9.648378915798e+02 -4.102688963244e+03 1.258426477948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 2.90D+02 8.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 6.86D+01 1.65D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 3.34D-01 6.11D-02. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 1.26D-04 1.63D-03. 52 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 2.69D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 2.99D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.08D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.975 6.720 104.474 -6.277 11.489 97.694 273.908 24.798 219.827 -12.176 50.506 202.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926S 2017-09-21T01:22:10.000+02:00 -76.47781 -18.80263 -18.78648 -18.78430 -18.73814 -14.00260 -9.97998 -9.97423 -9.92716 -9.92262 -9.92112 -9.91719 -9.91328 -6.44905 -4.66638 -4.66597 -4.66260 -0.98063 -0.95802 -0.92289 -0.86706 -0.83838 -0.78611 -0.70220 -0.69138 -0.63557 -0.58329 -0.56781 -0.54238 -0.50466 -0.48604 -0.47489 -0.44972 -0.43970 -0.41929 -0.40300 -0.39641 -0.38882 -0.37701 -0.36574 -0.33993 -0.33882 -0.33179 -0.31400 -0.30514 -0.29834 -0.28564 -0.27473 -0.24400 -0.23805 -0.23308 -0.20785 -0.19667 -0.05321 -0.05022 -0.02965 0.00589 0.02067 0.02540 0.06752 0.06904 0.07692 0.08244 0.09007 0.09725 0.11239 0.13514 0.14286 0.14845 0.15865 0.17768 0.19291 0.19545 0.21451 0.23952 0.26811 0.27876 0.30492 0.31516 0.32180 0.33130 0.33244 0.35390 0.35752 0.36672 0.38139 0.38840 0.39012 0.39735 0.40850 0.41627 0.42169 0.44259 0.45188 0.46999 0.48200 0.48990 0.49616 0.50334 0.54424 0.58807 0.61216 0.62105 0.62754 0.63304 0.64421 0.65870 0.66913 0.67086 0.69708 0.71107 0.73517 0.74831 0.76353 0.77713 0.78494 0.81351 0.84552 0.86249 0.87353 0.90202 0.92211 0.95416 0.95621 0.96723 0.99678 1.00462 1.00969 1.04310 1.05668 1.09414 1.14231 1.16960 1.25259 1.32100 1.35506 1.40966 1.46699 1.48222 1.66723 1.71056 4.64345 4.68497 4.72273 6.20480 22.29409 22.50757 22.56028 22.59528 22.64004 22.69346 22.76843 31.45606 41.39791 41.45686 41.50741 41.51417 166.55488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O N C C C C C C C H H H H H H H H H H 1.179929 -0.671760 -0.698548 -0.634338 -0.428805 -0.533984 -0.624113 0.519288 -0.407367 -0.313925 -0.381574 -0.360069 0.288077 0.309497 0.236154 0.281697 0.319925 0.308949 0.223697 0.256256 0.385939 0.389133 0.355941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O N C C C C C C C 1.179929 -0.285821 -0.309415 -0.634338 -0.072864 0.094889 -0.314616 0.519288 -0.171213 -0.032228 -0.157877 -0.103813 0.288077 0.00000 -4.80987915e-01 6.86058843e-01 5.95241816e-01 1.60974541e+02 6.71993840e+00 1.04474362e+02 -6.27678567e+00 1.14888820e+01 9.76939268e+01 -4.9637 -0.0013 0.0012 0.0014 4.9110 9.0317 31.2969 35.1509 66.1701 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 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