Gaussian 09 GINC-KIMIK2064 CBGUSER 000142504 EM64L-G09RevD.01 17-Jul-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 139.025461 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17105.inp" -scrdir="/scratch/" chk=000142504.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 000142504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 4 5 6 7 8 9 10 7 11 12 13 14 15 16 17 18 19 20 1.619 1.6316 1.6321 1.4243 1.4275 1.4284 1.5211 1.5211 1.0989 1.509 1.097 1.0938 1.097 1.0938 1.0959 1.0948 1.0962 1.0942 1.0955 1.0955 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 3 1 1 1 2 2 2 8 8 9 3 3 3 7 7 11 4 4 4 6 6 13 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 4 5 6 7 8 9 10 9 10 10 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 98.0169 98.2145 96.1007 115.9484 109.3185 109.7739 109.2136 109.2302 109.7709 111.8717 109.523 107.2 104.4981 108.8548 110.2471 112.0373 112.2395 108.8591 104.6671 108.7049 110.2405 111.9639 112.2916 108.8648 110.4956 112.915 111.4176 106.2106 107.9558 107.5796 111.4776 110.3505 110.8673 108.6148 108.7096 106.6698 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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 5 5 6 6 7 7 8 9 10 7 11 12 6 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 13 14 4 13 14 4 13 14 179.999 82.6005 -114.1023 -14.8859 88.2189 -10.8222 60.0036 -177.3547 -60.0847 34.1576 -85.6989 154.9585 31.3113 -88.4769 152.2695 168.987 -72.2242 48.977 47.9398 166.7287 -72.0701 -70.7725 48.0163 169.2175 178.7478 57.9641 -59.994 -60.2147 179.0016 61.0435 59.8663 -60.9174 -178.8755 -40.7923 76.7881 -160.3829 76.9036 -165.5159 -42.6869 -160.2588 -42.6783 80.1507 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-06 108 120 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3121 LenP2D= 10623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.96D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00222 0.00338 0.00427 0.00555 0.01229 0.04271 0.04882 0.05093 0.05484 0.05639 0.05656 0.05737 0.05858 0.05952 0.06108 0.07690 0.10313 0.10538 0.11356 0.11767 0.12390 0.15090 0.15718 0.15801 0.16049 0.16142 0.16173 0.16943 0.17544 0.17635 0.19489 0.20413 0.22819 0.25827 0.28094 0.30694 0.30993 0.32610 0.33884 0.34031 0.34132 0.34196 0.34217 0.34234 0.34248 0.34364 0.34434 0.34564 0.36098 0.38172 0.39484 0.42278 0.44825 RFO step: Lambda=-7.41388157D-08. 1 2 3 0.00150251 0.00000138 0.00000000 0.00000101 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.34670 3.35373 3.37732 2.82847 2.81708 2.81707 2.89622 2.90504 2.10252 2.91891 2.08882 2.08281 2.08880 2.08017 2.08962 2.08460 2.08672 2.09014 2.08724 2.08732 1.65442 1.78347 1.60036 2.06174 1.95244 1.88890 1.84811 1.90591 1.89730 1.98025 1.91664 1.91314 1.87368 1.88215 1.86694 1.94739 1.96201 1.92726 1.84534 1.90189 1.86008 1.94583 1.97192 1.93343 1.92832 1.93184 1.91937 1.89919 1.89465 1.88958 1.92822 1.94080 1.91926 1.89465 1.89258 1.88712 -2.81437 1.84954 -1.70473 0.08213 1.19648 -0.46632 2.53169 -1.61330 0.47329 0.30777 -1.79278 2.41728 0.70549 -1.38801 2.80806 -3.14081 -1.03589 1.05121 1.05226 -3.12600 -1.03890 -1.09535 1.00957 3.09667 -3.11287 1.06526 -1.02441 -1.05600 3.12213 1.03247 1.09354 -1.01152 -3.10118 -0.63776 1.42667 -2.66568 1.42089 -2.79787 -0.60703 -2.68615 -0.62172 1.56911 0.00012 0.00000 -0.00005 -0.00001 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 0.00008 -0.00005 0.00005 -0.00004 0.00000 0.00006 -0.00008 0.00000 -0.00010 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00005 -0.00003 0.00001 -0.00025 -0.00006 0.00017 0.00003 0.00009 -0.00003 -0.00017 0.00025 0.00000 0.00010 -0.00014 -0.00004 -0.00003 0.00001 0.00014 -0.00006 -0.00003 -0.00001 0.00002 -0.00013 0.00006 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00008 -0.00010 0.00000 0.00024 -0.00017 -0.00012 -0.00009 -0.00001 0.00016 0.00113 0.00121 -0.00006 -0.00031 0.00020 0.00022 -0.00204 -0.00215 -0.00227 0.00031 0.00018 0.00022 -0.00006 -0.00013 -0.00011 -0.00071 -0.00060 -0.00058 -0.00048 -0.00037 -0.00035 -0.00038 -0.00027 -0.00025 -0.00055 -0.00048 -0.00049 -0.00070 -0.00063 -0.00063 -0.00066 -0.00060 -0.00060 -0.00013 -0.00008 0.00003 -0.00010 -0.00005 0.00006 -0.00008 -0.00003 0.00008 0.00023 -0.00004 -0.00009 -0.00004 -0.00006 -0.00005 -0.00002 0.00009 -0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00008 0.00007 0.00013 0.00007 -0.00011 -0.00008 -0.00007 -0.00006 -0.00001 0.00015 -0.00005 0.00004 -0.00004 0.00016 -0.00009 -0.00011 0.00000 0.00008 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00004 0.00011 -0.00008 -0.00025 0.00012 0.00003 0.00008 0.00007 -0.00017 0.00013 -0.00002 -0.00003 0.00003 -0.00068 -0.00083 -0.00043 -0.00034 0.00028 0.00017 -0.00057 -0.00047 -0.00047 0.00042 0.00047 0.00035 0.00003 0.00010 0.00006 -0.00059 -0.00042 -0.00054 -0.00055 -0.00039 -0.00050 -0.00067 -0.00050 -0.00061 -0.00070 -0.00060 -0.00061 -0.00074 -0.00064 -0.00065 -0.00067 -0.00058 -0.00059 -0.00032 -0.00039 -0.00036 -0.00021 -0.00028 -0.00024 -0.00019 -0.00026 -0.00022 0.00038 0.00004 -0.00014 0.00001 -0.00010 -0.00005 0.00004 0.00000 -0.00003 -0.00005 -0.00006 0.00000 -0.00005 -0.00001 -0.00002 -0.00008 -0.00002 0.00001 -0.00005 -0.00006 0.00008 -0.00017 0.00007 0.00024 -0.00008 0.00000 -0.00010 -0.00024 0.00024 0.00016 0.00005 -0.00010 -0.00007 0.00014 -0.00009 0.00004 -0.00006 0.00005 -0.00001 -0.00002 -0.00011 0.00002 0.00003 0.00008 0.00011 -0.00005 -0.00026 0.00019 -0.00007 0.00008 0.00031 -0.00035 0.00001 -0.00011 -0.00004 0.00018 0.00045 0.00037 -0.00049 -0.00065 0.00048 0.00039 -0.00261 -0.00262 -0.00274 0.00073 0.00065 0.00057 -0.00003 -0.00003 -0.00005 -0.00130 -0.00102 -0.00112 -0.00104 -0.00076 -0.00086 -0.00105 -0.00077 -0.00087 -0.00124 -0.00108 -0.00110 -0.00143 -0.00127 -0.00128 -0.00134 -0.00117 -0.00119 -0.00045 -0.00047 -0.00032 -0.00031 -0.00033 -0.00018 -0.00026 -0.00029 -0.00014 3.34708 3.35377 3.37718 2.82848 2.81698 2.81702 2.89626 2.90504 2.10249 2.91886 2.08876 2.08281 2.08874 2.08016 2.08960 2.08452 2.08670 2.09015 2.08719 2.08726 1.65450 1.78330 1.60043 2.06198 1.95236 1.88890 1.84801 1.90568 1.89755 1.98041 1.91669 1.91304 1.87361 1.88229 1.86685 1.94742 1.96195 1.92731 1.84533 1.90186 1.85997 1.94585 1.97195 1.93351 1.92843 1.93179 1.91911 1.89939 1.89458 1.88966 1.92853 1.94045 1.91927 1.89454 1.89254 1.88731 -2.81393 1.84992 -1.70522 0.08147 1.19696 -0.46593 2.52908 -1.61592 0.47056 0.30850 -1.79213 2.41785 0.70547 -1.38804 2.80801 3.14107 -1.03691 1.05009 1.05122 -3.12676 -1.03976 -1.09640 1.00880 3.09580 -3.11412 1.06418 -1.02550 -1.05743 3.12086 1.03118 1.09220 -1.01269 -3.10237 -0.63821 1.42619 -2.66601 1.42059 -2.79820 -0.60721 -2.68641 -0.62201 1.56898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000019 0.004798 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159049e-07 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 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 4 5 6 7 8 9 10 7 11 12 13 14 15 16 17 18 19 20 1.771 1.7747 1.7872 1.4968 1.4907 1.4907 1.5326 1.5373 1.1126 1.5446 1.1054 1.1022 1.1053 1.1008 1.1058 1.1031 1.1042 1.1061 1.1045 1.1046 -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 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 3 1 1 1 2 2 2 8 8 9 3 3 3 7 7 11 4 4 4 6 6 13 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 4 5 6 7 8 9 10 9 10 10 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 94.7913 102.1853 91.6942 118.129 111.8665 108.226 105.8889 109.2008 108.7075 113.4602 109.8155 109.6151 107.3542 107.8395 106.9679 111.577 112.4151 110.4238 105.7301 108.97 106.5748 111.4878 112.9826 110.7775 110.4846 110.6864 109.9718 108.8158 108.5553 108.2648 110.4789 111.1995 109.9654 108.5555 108.437 108.1241 -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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 3 3 3 11 11 11 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 5 5 6 6 7 7 8 9 10 7 11 12 6 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 13 14 4 13 14 4 13 -161.2518 105.9711 -97.6741 4.7054 68.5535 -26.718 145.0553 -92.4353 27.1178 17.6339 -102.7189 138.4999 40.4217 -79.5271 160.8899 180.045 -59.3519 60.2301 60.2901 -179.1068 -59.5248 -62.7591 57.8439 177.4259 -178.3546 61.0348 -58.6941 -60.5045 178.8849 59.156 62.6549 -57.9557 -177.6846 -36.5408 81.742 -152.7323 81.4112 -160.3059 -34.7803 -153.9049 -35.6221 -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 0 139.025461 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.619036 0.000000 1.631611 2.453622 0.000000 1.632131 2.457689 2.427351 0.000000 2.582237 1.424303 3.806440 3.137625 0.000000 2.498165 3.402364 1.427469 2.325704 4.669804 0.000000 2.506277 3.122096 2.322368 1.428356 4.103572 1.509032 0.000000 3.004318 2.401712 4.372941 3.958677 1.521071 5.438423 5.119427 0.000000 3.911023 2.401997 4.819873 4.363274 1.521115 5.664873 5.057619 2.520180 0.000000 2.821264 2.072497 4.177655 2.809088 1.098950 4.757775 3.888442 2.153736 2.123702 0.000000 2.932452 4.178040 2.062321 2.741439 5.363164 1.096988 2.173200 5.933369 6.510077 5.383698 0.000000 3.433628 4.046168 2.077211 3.284478 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74263 1.22667 0.96139 1.01950 1.10747 0.65295 1.82654 1.83307 1.82595 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1.2693 -2.2478 -27.2676 18.1889 -9.4657 -2.0905 12.4219 -0.9848 1.4527 4.9559 -2.6150 4.3185 -1364.7708 -333.1593 -239.6111 -8.6633 12.9790 -9.9924 16.0214 7.1265 10.3900 -299.1894 -280.4183 -95.8595 3.9232 -6.8486 -6.3214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.025461 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.770998 0.000000 1.774718 2.609811 0.000000 1.787200 2.768876 2.555632 0.000000 2.806451 1.496761 4.022578 3.769318 0.000000 2.709729 3.438092 1.490737 2.420047 4.901399 0.000000 2.661374 3.179884 2.445769 1.490728 4.453399 1.544620 0.000000 3.994503 2.417692 4.796572 5.087730 1.532611 5.740494 5.496999 0.000000 3.576287 2.473255 4.922040 3.856278 1.537280 5.452612 4.573738 2.566725 0.000000 2.801483 2.132237 4.236394 4.002989 1.112606 5.291999 4.951069 2.177817 2.179329 0.000000 3.284026 4.365933 2.110385 2.867445 5.786591 1.105358 2.205320 6.709874 6.327253 6.038276 0.000000 3.541535 3.851125 2.096687 3.366815 5.339779 1.102177 2.213364 5.932056 5.931157 5.870796 1.812978 0.000000 3.022019 2.879376 2.897249 2.124934 4.072251 2.204187 1.105343 4.945750 4.074243 4.787815 3.107401 2.451158 0.000000 3.600894 4.231632 3.386281 2.090503 5.419411 2.219306 1.100777 6.516391 5.340020 5.895016 2.457882 2.792175 1.815694 0.000000 4.871397 3.399070 5.834192 5.930766 2.181241 6.793438 6.458922 1.105780 2.832440 2.539902 7.744248 7.022543 5.897758 7.441867 0.000000 4.030536 2.657307 4.583181 5.396179 2.181798 5.704712 5.757095 1.103123 3.519476 2.509647 6.624979 5.842753 5.316197 6.832931 1.796239 0.000000 4.404954 2.654457 4.952599 5.248460 2.173556 5.680192 5.382217 1.104245 2.817915 3.094077 6.728442 5.700811 4.649026 6.365607 1.794222 1.788792 0.000000 4.522602 3.440795 5.941068 4.877787 2.185485 6.544092 5.667237 2.835300 1.106055 2.540475 7.403926 7.022456 5.164757 6.401394 2.652319 3.843651 3.190698 0.000000 3.303667 2.747432 4.807733 3.233518 2.193447 5.205942 4.168978 3.523984 1.104518 2.520035 5.954818 5.842713 3.863291 4.798931 3.845498 4.357374 3.822741 1.794669 0.000000 4.026323 2.709787 5.081467 4.044404 2.177815 5.388550 4.419851 2.816254 1.104563 3.095995 6.344677 5.704960 3.692624 5.133573 3.183597 3.819562 2.616671 1.793370 1.788590 0.000000 2.6356860 0.8113086 0.7394456 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3090 LenP2D= 10427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.18D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -763.116854965154 -763.150260655072 -0.033405689918 -763.377067765005 -0.226807109933 -763.387393193713 -0.010325428708 -763.396562951141 -0.009169757428 -763.397682570378 -0.001119619237 -763.397708908804 -0.000026338426 -763.397711048657 -0.000002139853 -763.397739047247 -0.000027998590 -763.397739168413 -0.000000121167 -763.397739223205 -0.000000054791 -763.397739272026 -0.000000048821 -763.397739278688 -0.000000006662 -763.397739278727 -0.000000000040 -763.397739278738 -0.000000000011 -763.397739278743 -0.000000000005 -763.397739279 16 7.617773763053e+02 -3.019056807188e+03 8.847129441506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396603. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69233018e-01 5.24938872e-01 2.41441761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.041695080 -0.107818650 0.061537161 0.029898755 0.034168601 -0.060438786 -0.031322879 -0.021085140 -0.060006240 -0.021711358 0.045244273 0.058992218 0.032463349 0.005226731 0.008070554 -0.031360461 0.009399162 -0.009595709 -0.022418647 0.033595106 -0.003503234 0.012670561 -0.006849593 0.008933422 -0.004535035 0.001956484 -0.008343170 -0.003667809 0.003627622 0.006930692 -0.006002581 -0.001815246 0.005335204 -0.000404756 -0.000332496 -0.005749341 0.000529855 0.004053564 -0.006269190 -0.001506496 0.001951605 0.005353298 0.006543536 0.001426038 0.001040852 -0.004804682 -0.002647041 0.003917934 -0.000012338 -0.001780164 -0.005619866 0.004613918 0.000894612 0.004343656 -0.002572335 0.005658951 -0.000750667 0.001904321 -0.004874420 -0.004178789 0.107818650 0.025410644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.449571084655 -763.449583900384 -0.000012815729 -763.449581930903 0.000001969482 -763.449584212130 -0.000002281227 -763.449584271908 -0.000000059778 -763.449584277263 -0.000000005355 -763.449584277448 -0.000000000185 -763.449584277498 -0.000000000050 -763.449584277497 0.000000000001 -763.449584277 9 7.603659641568e+02 -2.955683826302e+03 8.542066859172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27394176. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 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 -76.439759 -18.778091 -18.775575 -18.768312 -9.959810 -9.958010 -9.957121 -9.886960 -9.885821 -6.409904 -4.627967 -4.626939 -4.621096 -0.961985 -0.909722 -0.894860 -0.707556 -0.682553 -0.622521 -0.566607 -0.553949 -0.512220 -0.451262 -0.445233 -0.424932 -0.402441 -0.393442 -0.376701 -0.366496 -0.351752 -0.341654 -0.332514 -0.313198 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74278 1.22645 0.96434 1.01826 1.13166 0.71444 1.82393 1.81994 1.83244 0.16801 0.16964 0.16508 0.46397 0.40693 0.58364 0.18898 0.14094 0.40635 1.13250 0.85932 0.94200 0.96446 0.96945 1.24045 1.16804 0.26369 0.51682 0.47851 1.13251 0.85929 0.95018 0.94290 1.06812 1.13624 1.17036 0.35945 0.46332 0.43677 1.13256 0.85923 0.95177 0.94946 1.17059 1.12155 1.07073 0.44231 0.45389 0.35776 1.17453 0.81417 0.74960 0.52493 0.67899 0.89762 0.93507 0.01628 0.06060 0.13224 1.17446 0.81424 0.75207 0.59448 0.84551 0.85971 0.86883 0.09898 0.09790 0.16203 1.17444 0.81421 0.74986 0.61135 0.87787 0.90077 0.80173 0.16752 0.13774 0.10293 1.17425 0.81432 0.72831 0.67540 0.90368 0.88890 0.91880 0.17696 0.16234 0.21567 1.17426 0.81435 0.72905 0.67054 0.91826 0.87476 0.91755 0.20256 0.13979 0.21218 0.51663 0.29201 0.51426 0.26370 0.51166 0.25953 0.51217 0.24809 0.51233 0.25130 0.50820 0.29195 0.50954 0.25756 0.50794 0.26721 0.50823 0.28682 0.50961 0.25964 0.50793 0.26910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O C C C C C H H H H H H H H H H H 1.032193 -0.535247 -0.519142 -0.509835 0.015976 -0.268186 -0.338412 -0.658638 -0.653313 0.191359 0.222045 0.228810 0.239746 0.236374 0.199841 0.232903 0.224854 0.204953 0.230750 0.222967 0.00000 1.97734329e-01 2.78431130e-01 -4.35219198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5026 0.7077 -1.1062 1.4061 -50.6590 -67.6719 -60.6687 -1.9050 5.6390 -1.1450 9.0075 -8.0053 -1.0022 -1.9050 5.6390 -1.1450 -9.1299 -31.7997 -69.6576 8.0456 -1.8945 -29.1479 2.1212 -9.0478 -28.5244 0.5281 -1435.4369 -428.1048 -303.7919 42.9315 56.4291 56.3999 -5.4386 31.5794 3.0613 -334.2341 -311.7198 -120.4134 2.4710 28.4862 18.9445 0 -763.4495843 3.844E-9 3.269E-5 6.6968442,-5.9517614,-0.7450828,-1.4163027,4.1924869,-0.8512838 C01 [X(C5H11O3P1)] 0.1977343 0.2784311 -0.4352192 @ -0.000123123 0.000043443 0.000058961 0.000104887 -0.000009925 -0.000088246 -0.000023608 0.000015137 -0.000038987 0.000007860 -0.000037034 -0.000013145 -0.000036134 -0.000002766 0.000009882 -0.000018485 -0.000029025 0.000060768 0.000039386 0.000015148 0.000006152 0.000010324 -0.000074775 0.000009026 0.000002352 0.000008005 -0.000017362 0.000017216 0.000003532 -0.000011827 0.000019432 0.000009240 -0.000009764 0.000008164 0.000012617 -0.000003916 -0.000005237 0.000006957 0.000017234 0.000005224 0.000004905 0.000017579 -0.000011466 0.000002146 -0.000022595 -0.000012178 0.000028086 -0.000012572 -0.000005858 0.000018898 -0.000001253 -0.000000624 0.000021554 -0.000001855 0.000007205 -0.000026958 0.000022276 0.000014663 -0.000009184 0.000019642 139.025461 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000142504 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.025461 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-945.inp" -scrdir="/scratch/" chk=000142504-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 000142504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 1 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 (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| 0.000205 0.000062 0.066259 0.028727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.326836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.6615965256 120 272 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.025461 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.770997 0.000000 1.774718 2.609811 0.000000 1.787201 2.768876 2.555632 0.000000 2.806451 1.496760 4.022578 3.769318 0.000000 2.709730 3.438092 1.490737 2.420047 4.901399 0.000000 2.661375 3.179884 2.445769 1.490729 4.453399 1.544621 0.000000 3.994503 2.417692 4.796572 5.087730 1.532612 5.740495 5.496999 0.000000 3.576287 2.473255 4.922040 3.856278 1.537280 5.452613 4.573738 2.566725 0.000000 2.801483 2.132237 4.236394 4.002989 1.112606 5.291999 4.951069 2.177817 2.179329 0.000000 3.284027 4.365934 2.110385 2.867445 5.786591 1.105358 2.205320 6.709874 6.327253 6.038276 0.000000 3.541535 3.851125 2.096687 3.366815 5.339779 1.102177 2.213363 5.932057 5.931157 5.870796 1.812978 0.000000 3.022019 2.879376 2.897249 2.124934 4.072250 2.204187 1.105343 4.945750 4.074243 4.787814 3.107400 2.451158 0.000000 3.600894 4.231632 3.386281 2.090503 5.419410 2.219307 1.100777 6.516391 5.340020 5.895016 2.457881 2.792175 1.815693 0.000000 4.871397 3.399070 5.834192 5.930766 2.181241 6.793438 6.458922 1.105780 2.832440 2.539902 7.744248 7.022543 5.897758 7.441867 0.000000 4.030535 2.657307 4.583181 5.396179 2.181797 5.704712 5.757095 1.103123 3.519475 2.509646 6.624979 5.842753 5.316197 6.832931 1.796238 0.000000 4.404953 2.654456 4.952598 5.248459 2.173555 5.680192 5.382216 1.104245 2.817915 3.094076 6.728442 5.700811 4.649026 6.365606 1.794222 1.788792 0.000000 4.522601 3.440795 5.941067 4.877787 2.185485 6.544092 5.667237 2.835301 1.106055 2.540475 7.403926 7.022456 5.164757 6.401394 2.652319 3.843651 3.190698 0.000000 3.303667 2.747431 4.807733 3.233518 2.193446 5.205942 4.168979 3.523984 1.104518 2.520034 5.954818 5.842713 3.863291 4.798932 3.845498 4.357373 3.822740 1.794669 0.000000 4.026323 2.709786 5.081467 4.044404 2.177815 5.388550 4.419851 2.816254 1.104563 3.095995 6.344677 5.704960 3.692624 5.133573 3.183597 3.819562 2.616670 1.793370 1.788589 0.000000 C5H11O3P 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 0 139.025461 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.6356860 0.8113085 0.7394456 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= 3240 NPrTT= 15797 LenC2= 3090 LenP2D= 10427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.18D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -763.145714864702 -763.066327292102 0.079387572600 -763.378413339468 -0.312086047366 -763.374004865275 0.004408474193 -763.434014727346 -0.060009862070 -763.449048009277 -0.015033281932 -763.449345575260 -0.000297565982 -763.449442855699 -0.000097280440 -763.449446321713 -0.000003466013 -763.449488055748 -0.000041734036 -763.449488200963 -0.000000145215 -763.449488139265 0.000000061698 -763.449488315776 -0.000000176510 -763.449488322358 -0.000000006582 -763.449488323018 -0.000000000660 -763.449488323090 -0.000000000072 -763.449488323105 -0.000000000015 -763.449488323109 -0.000000000004 -763.449488323 18 7.603662906186e+02 -2.955684581829e+03 8.542072063619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27394376. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27387335. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 1.26D+02 4.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 4.88D+01 1.81D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 8.70D-02 7.09D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 2.95D-05 6.87D-04. 32 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 1.38D-09 4.97D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 1.84D-13 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.843 1.561 76.083 3.908 0.885 72.350 168.200 4.626 136.655 4.117 -3.529 126.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.800S 2017-07-17T20:35:57.000+02:00 -76.43975 -18.77806 -18.77556 -18.76828 -9.95981 -9.95801 -9.95712 -9.88697 -9.88582 -6.40990 -4.62796 -4.62693 -4.62109 -0.96197 -0.90971 -0.89485 -0.70756 -0.68255 -0.62253 -0.56660 -0.55394 -0.51222 -0.45126 -0.44523 -0.42492 -0.40244 -0.39343 -0.37670 -0.36649 -0.35175 -0.34166 -0.33251 -0.31320 -0.30786 -0.28664 -0.28268 -0.27047 -0.23951 -0.22869 -0.22050 -0.04198 -0.01403 0.01400 0.05168 0.09599 0.10237 0.10683 0.11308 0.11678 0.12376 0.13614 0.15378 0.15568 0.16474 0.18349 0.18851 0.19540 0.19859 0.21634 0.22168 0.24917 0.27025 0.27296 0.28311 0.29090 0.30811 0.32274 0.32526 0.33101 0.34383 0.35055 0.37463 0.39642 0.40512 0.42304 0.44899 0.45658 0.48089 0.55379 0.65484 0.68786 0.71945 0.75219 0.79835 0.81745 0.84370 0.85897 0.89742 0.91873 0.92828 0.94961 0.96759 1.00056 1.03699 1.04521 1.06042 1.08760 1.09481 1.11623 1.13137 1.14713 1.19539 1.23653 1.26092 1.52994 1.56860 1.73652 4.63245 4.64006 4.73340 6.23559 22.44518 22.47048 22.56630 22.62175 22.62647 41.45124 41.45607 41.56149 166.58700 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 P O O O C C C C C H H H H H H H H H H H 1.032594 -0.535420 -0.519171 -0.510030 0.015939 -0.268261 -0.338315 -0.658720 -0.653174 0.191363 0.222049 0.228840 0.239697 0.236362 0.199859 0.232917 0.224858 0.204969 0.230682 0.222961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O C C C C C 1.032594 -0.535420 -0.519171 -0.510030 0.207302 0.182628 0.137744 -0.001086 0.005439 0.00000 -1.87547343e-01 3.73015067e-01 3.63386611e-01 1.12842503e+02 1.56149095e+00 7.60826152e+01 3.90758824e+00 8.85091931e-01 7.23503859e+01 -25.7811 -15.4375 -8.4618 -0.0024 -0.0020 -0.0014 19.0704 34.4293 78.4998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0070 34.2419 78.4839 155.5136 177.2630 186.5084 234.2050 245.3079 277.2203 362.8733 397.9476 435.5897 531.6711 551.6860 591.2500 635.6381 659.8952 819.4581 831.5341 868.3724 917.4426 921.0652 934.7224 951.0879 985.4741 1092.4246 1100.5889 1148.7274 1158.6298 1178.5546 1191.7663 1314.0082 1322.3472 1324.4087 1332.4785 1376.7752 1392.3357 1451.6119 1457.2127 1463.4283 1466.3117 1466.7947 1483.5050 2946.7827 2981.9792 2989.7610 3012.5409 3018.4525 3080.4428 3087.5980 3091.5059 3093.5616 3102.1777 3114.0537 3.0803 4.1539 3.3351 3.7487 2.2610 1.0846 1.6289 2.2148 3.3594 3.0603 4.0329 2.5875 10.5055 6.7670 3.4008 6.7120 7.8054 4.1231 2.2149 4.1426 1.7164 1.6906 1.4098 2.9044 4.1335 1.5645 1.7051 2.0458 1.1186 1.9915 1.2379 1.2289 1.2988 1.2667 1.2681 1.2558 1.2222 1.0480 1.0905 1.0485 1.0867 1.0546 1.0498 1.0850 1.0354 1.0359 1.0610 1.0619 1.0994 1.1002 1.0997 1.1037 1.1004 1.1070 0.0001 0.0029 0.0121 0.0534 0.0419 0.0222 0.0526 0.0785 0.1521 0.2374 0.3763 0.2893 1.7497 1.2135 0.7004 1.5978 2.0026 1.6313 0.9023 1.8405 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