Gaussian 09 GINC-KIMIK2029 CBGUSER 000281857 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31923.inp" -scrdir="/scratch/" chk=000281857.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000281857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 9 9 9 7 8 8 4 5 6 10 8 11 12 7 13 14 15 16 9 17 18 19 1.4005 1.4091 1.2017 1.5445 1.5028 1.5327 1.1202 1.4977 1.1109 1.1125 1.3385 1.0845 1.0948 1.0965 1.0971 1.4828 1.1 1.105 1.0999 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 7 4 4 4 5 5 6 3 3 3 8 8 11 3 3 7 3 3 3 14 14 15 1 1 5 1 1 2 7 7 7 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 10 6 10 10 8 11 12 11 12 12 7 13 13 14 15 16 15 16 16 5 9 9 2 4 4 17 18 19 18 19 19 120.3281 109.8686 111.1531 107.6565 110.3911 109.0229 108.6751 112.9661 110.6117 109.7766 109.4168 108.4142 105.3524 121.8353 116.3811 121.7639 111.8339 111.0604 111.6831 107.5751 107.5749 106.867 122.382 108.3767 129.2348 114.2444 117.3723 128.3226 111.6013 111.2819 111.6125 107.0801 107.9076 107.1179 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 8 8 7 7 5 5 5 6 6 6 10 10 10 4 4 6 6 10 10 4 4 4 5 5 5 10 10 10 3 3 11 11 12 12 3 3 13 13 1 1 1 5 5 5 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 5 9 2 4 8 11 12 8 11 12 8 11 12 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 1 9 1 9 17 18 19 17 18 19 -10.4316 170.4231 172.7483 -9.8473 -43.8305 -166.8644 77.2978 78.6542 -44.3797 -160.2175 -162.4335 74.5326 -41.3052 26.8424 -154.747 -96.0923 82.3183 144.6 -36.9895 60.4181 -179.3927 -60.203 -177.3997 -57.2106 61.9791 -57.8813 62.3078 -178.5024 37.3232 -145.6938 161.0182 -21.9989 -84.5743 92.4086 0.368 179.3208 -177.9572 0.9956 122.742 3.1879 -116.4217 -56.3262 -175.8802 64.5102 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-06 107 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2709 LenP2D= 9986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00325 0.00426 0.01073 0.01452 0.01824 0.02047 0.02893 0.03992 0.04574 0.04778 0.05503 0.05550 0.05793 0.05980 0.07062 0.07441 0.09163 0.10118 0.13884 0.14931 0.15760 0.15869 0.15998 0.16000 0.16048 0.16356 0.17146 0.21244 0.23033 0.24288 0.26336 0.28039 0.29301 0.31386 0.31668 0.31856 0.32348 0.32735 0.33210 0.33505 0.33705 0.33808 0.34038 0.34263 0.34754 0.35461 0.37411 0.43761 0.56116 0.95511 RFO step: Lambda=-2.89827331D-07. 1 2 0.00093909 0.00000061 0.00000073 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.72048 2.69278 2.34573 2.93346 2.87259 2.93449 2.09228 2.87707 2.08317 2.09569 2.56514 2.06757 2.09008 2.08722 2.08864 2.83728 2.08257 2.08849 2.08918 2.10488 1.89416 1.95741 1.87756 1.94762 1.90035 1.88476 1.96980 1.95712 1.90410 1.87965 1.86699 1.88213 2.12335 2.08827 2.07114 1.93508 1.93212 1.93810 1.88788 1.88868 1.88005 2.11801 1.92271 2.24172 2.06206 2.01462 2.20567 1.93106 1.93126 1.93247 1.89911 1.89891 1.86950 -0.23332 2.94633 3.01720 -0.16541 -0.86601 -2.99262 1.20679 1.29367 -0.83293 -2.91671 -2.91952 1.23706 -0.84672 0.51397 -2.65919 -1.65156 1.45847 2.55289 -0.62026 1.05574 -3.13209 -1.04458 -3.09796 -1.00261 1.08490 -1.00999 1.08536 -3.11032 0.72523 -2.46128 2.89493 -0.29158 -1.36903 1.72764 0.02944 3.12542 -3.08089 0.01509 3.11403 1.00779 -1.06236 0.01393 -2.09231 2.12073 -0.00009 0.00004 -0.00007 -0.00001 0.00002 0.00003 -0.00004 0.00006 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00016 0.00002 0.00009 -0.00005 -0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00010 -0.00011 0.00001 -0.00008 0.00003 0.00005 -0.00010 -0.00007 0.00001 0.00005 0.00006 0.00007 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00013 0.00018 0.00020 0.00000 -0.00010 0.00023 0.00004 -0.00002 0.00017 0.00006 0.00005 0.00010 0.00009 -0.00013 0.00005 0.00011 0.00003 -0.00007 -0.00002 -0.00003 0.00003 -0.00022 0.00020 0.00006 -0.00023 0.00012 -0.00023 0.00024 0.00001 0.00010 -0.00002 -0.00002 0.00007 -0.00015 0.00006 0.00008 -0.00001 -0.00002 0.00004 0.00006 -0.00017 0.00011 -0.00026 0.00005 0.00020 -0.00021 -0.00038 0.00033 -0.00014 0.00007 0.00036 0.00014 0.00033 -0.00027 -0.00055 -0.00016 -0.00040 -0.00045 -0.00048 -0.00072 -0.00077 -0.00041 -0.00065 -0.00070 -0.00015 0.00090 0.00006 0.00110 -0.00001 0.00104 -0.00002 -0.00009 0.00005 -0.00022 -0.00030 -0.00016 -0.00007 -0.00015 0.00000 0.00055 0.00023 0.00073 0.00041 0.00097 0.00065 0.00024 0.00001 -0.00079 -0.00102 -0.00023 0.00034 -0.00007 -0.00002 0.00055 0.00014 -0.00017 0.00018 0.00005 -0.00020 -0.00011 0.00016 -0.00005 -0.00003 -0.00001 0.00005 -0.00014 -0.00005 0.00006 -0.00005 -0.00005 -0.00029 0.00005 0.00016 -0.00021 -0.00018 0.00004 0.00001 0.00008 -0.00016 -0.00001 0.00005 0.00014 -0.00006 0.00031 -0.00021 -0.00031 0.00013 -0.00018 0.00019 -0.00005 0.00017 -0.00005 -0.00018 0.00001 0.00004 0.00002 0.00036 -0.00026 -0.00013 -0.00002 0.00001 -0.00001 -0.00056 -0.00020 -0.00004 0.00010 0.00038 0.00036 0.00064 0.00132 0.00021 -0.00008 0.00007 0.00029 -0.00003 -0.00011 0.00011 -0.00021 0.00001 0.00023 -0.00009 0.00043 -0.00062 0.00050 -0.00055 0.00054 -0.00050 0.00016 0.00025 0.00012 0.00010 0.00019 0.00006 0.00002 0.00011 -0.00002 -0.00026 -0.00058 -0.00040 -0.00072 -0.00051 -0.00084 -0.00079 -0.00160 0.00024 -0.00057 -0.00010 0.00028 -0.00002 0.00063 0.00100 0.00071 -0.00022 0.00022 -0.00008 -0.00002 0.00009 0.00016 -0.00015 0.00020 0.00003 0.00003 0.00002 0.00001 0.00011 0.00005 0.00005 -0.00042 0.00010 0.00027 -0.00018 -0.00026 0.00002 -0.00003 0.00011 -0.00039 0.00019 0.00011 -0.00009 0.00006 0.00007 0.00003 -0.00031 0.00023 -0.00020 0.00017 0.00003 0.00002 0.00000 -0.00009 0.00000 0.00002 0.00006 0.00041 -0.00043 -0.00002 -0.00028 0.00006 0.00019 -0.00077 -0.00059 0.00028 -0.00004 0.00045 0.00072 0.00078 0.00164 -0.00006 -0.00064 -0.00009 -0.00012 -0.00049 -0.00059 -0.00061 -0.00098 -0.00040 -0.00042 -0.00079 0.00028 0.00028 0.00056 0.00055 0.00054 0.00053 0.00015 0.00016 0.00017 -0.00012 -0.00011 -0.00010 -0.00005 -0.00004 -0.00002 0.00029 -0.00036 0.00033 -0.00032 0.00046 -0.00019 -0.00055 -0.00160 -0.00055 -0.00159 -0.00033 0.00061 -0.00009 0.00060 0.00155 0.00084 2.72027 2.69299 2.34565 2.93344 2.87267 2.93464 2.09213 2.87727 2.08320 2.09572 2.56517 2.06758 2.09019 2.08726 2.08869 2.83687 2.08266 2.08875 2.08900 2.10462 1.89419 1.95738 1.87767 1.94723 1.90054 1.88487 1.96971 1.95717 1.90417 1.87969 1.86668 1.88236 2.12316 2.08844 2.07117 1.93510 1.93213 1.93801 1.88788 1.88870 1.88011 2.11842 1.92229 2.24170 2.06179 2.01468 2.20586 1.93030 1.93067 1.93275 1.89907 1.89936 1.87023 -0.23254 2.94797 3.01714 -0.16605 -0.86611 -2.99273 1.20630 1.29309 -0.83354 -2.91769 -2.91991 1.23665 -0.84751 0.51425 -2.65891 -1.65101 1.45902 2.55343 -0.61973 1.05589 -3.13193 -1.04441 -3.09808 -1.00272 1.08480 -1.01004 1.08533 -3.11034 0.72552 -2.46164 2.89526 -0.29190 -1.36857 1.72745 0.02889 3.12383 -3.08144 0.01350 3.11371 1.00840 -1.06245 0.01454 -2.09077 2.12157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000037 0.003292 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.978422e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 9 9 9 7 8 8 4 5 6 10 8 11 12 7 13 14 15 16 9 17 18 19 1.4396 1.425 1.2413 1.5523 1.5201 1.5529 1.1072 1.5225 1.1024 1.109 1.3574 1.0941 1.106 1.1045 1.1053 1.5014 1.102 1.1052 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 4 4 4 5 5 6 3 3 3 8 8 11 3 3 7 3 3 3 14 14 15 1 1 5 1 1 2 7 7 7 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 10 6 10 10 8 11 12 11 12 12 7 13 13 14 15 16 15 16 16 5 9 9 2 4 4 17 18 19 18 19 19 120.6007 108.5274 112.1511 107.5761 111.5904 108.882 107.9889 112.8614 112.1345 109.0967 107.6962 106.9705 107.8379 121.6592 119.649 118.6677 110.872 110.7026 111.0451 108.1676 108.2135 107.7188 121.3529 110.1633 128.4413 118.1476 115.4293 126.3754 110.6418 110.6532 110.7225 108.8112 108.7994 107.1147 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 8 7 7 5 5 5 6 6 6 10 10 10 4 4 6 6 10 10 4 4 4 5 5 5 10 10 10 3 3 11 11 12 12 3 3 13 13 1 1 1 5 5 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 5 9 2 4 8 11 12 8 11 12 8 11 12 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 1 9 1 9 17 18 19 17 18 -13.3681 168.8122 172.8728 -9.4772 -49.6189 -171.4643 69.1437 74.1219 -47.7235 -167.1154 -167.276 70.8786 -48.5134 29.448 -152.3602 -94.6277 83.5641 146.2697 -35.5385 60.4897 -179.4553 -59.8502 -177.5001 -57.4451 62.16 -57.8683 62.1867 -178.2082 41.5527 -141.0211 165.8674 -16.7063 -78.4396 98.9866 1.687 179.0736 -176.522 0.8646 178.4211 57.7419 -60.8686 0.7984 -119.8808 -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 0 116.0737 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.195478 0.000000 2.882785 3.636349 0.000000 2.483754 2.432945 1.544518 0.000000 2.400146 4.016775 1.502836 2.494356 0.000000 3.616309 4.069630 1.532667 2.538324 2.492525 0.000000 1.400473 3.478518 2.484378 2.815856 1.338486 3.350689 0.000000 1.409050 1.201704 2.536492 1.497692 2.838135 3.219038 2.437134 0.000000 2.338673 4.525737 3.911648 4.257269 2.549687 4.684630 1.482803 3.672614 0.000000 3.857883 4.531709 1.120206 2.165631 2.147285 2.168740 3.317119 3.455716 4.642453 0.000000 3.386352 2.641641 2.197212 1.110919 3.453388 2.682036 3.856795 2.140900 5.311057 2.608812 0.000000 2.943592 2.969296 2.187649 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0.00498 -0.01589 -0.00833 0.01258 -0.00722 0.03105 -0.00648 0.04735 0.01431 0.01249 0.03241 -0.00818 -0.06318 -0.14332 0.01229 0.03880 -0.01380 0.06881 -0.02568 -0.00857 0.01255 -0.01045 0.01640 0.14838 -0.39761 -0.63945 0.20958 0.63654 -0.71101 -0.48516 -0.44321 0.01043 0.20097 1.13806 -0.12823 -0.33408 -0.07201 0.07732 -1.05874 0.42784 -0.44920 -0.43209 0.04417 0.24172 -1.00898 -0.47494 -0.27695 -0.11362 -0.02542 -0.43418 -0.02311 -0.69541 -0.00590 0.28352 -0.47537 -0.05424 0.28536 -0.44974 0.44196 0.09444 -0.55215 0.25111 0.50636 0.17988 -0.10114 -0.20092 -0.30407 -0.16040 0.73448 -0.64313 -0.98954 -0.50556 -0.23609 -0.28905 -0.20257 1.74230 -0.42725 -0.41526 0.80371 0.82819 0.08062 1.07523 0.58724 0.43671 -0.27894 -0.18603 -0.22343 -0.01310 -0.05279 -0.00506 -0.00727 -0.04204 -0.11470 -0.06875 -0.04421 -0.01863 0.00272 0.00000 0.00002 -0.00016 -0.00027 -0.00010 -0.00011 -0.00018 -0.00027 -0.00004 0.00163 -0.00354 0.00806 0.05710 0.04296 -0.07265 -0.08202 0.02336 -0.02156 0.00093 0.04850 0.03008 0.12686 0.10957 0.07941 -0.02197 0.11561 0.10791 0.08816 -0.04761 0.01371 0.04256 0.05821 0.02045 -0.07392 0.04074 -0.08142 -0.01992 -0.03114 0.04054 0.00495 -0.01334 0.01891 0.00613 -0.01347 -0.06327 -0.03578 -0.04923 0.00136 -0.07655 -0.07079 -0.00242 0.01281 -0.04349 0.02028 -0.05553 -0.07525 0.02293 0.01000 -0.00971 -0.02456 0.00035 -0.00203 -0.03086 0.03277 -0.03180 0.00624 0.00722 -0.04654 0.03427 0.02101 -0.06763 0.00744 0.04252 -0.08291 0.04151 0.10776 0.09565 0.07705 -0.14865 0.04588 0.19306 -0.22878 0.15401 0.12295 0.18072 -0.10070 0.06058 0.06804 0.57450 0.89887 -0.19729 0.16278 0.10388 0.17965 0.17051 0.39062 -0.73255 0.37151 0.04009 -0.00815 0.02506 0.02174 -0.00333 -0.00274 0.00356 0.00516 0.00174 0.00024 -0.00076 -0.00034 0.00000 -0.00003 0.00075 0.00049 -0.00003 0.00066 0.00096 0.00331 0.00012 -0.00597 0.00562 -0.00590 -0.00175 0.00619 -0.01777 -0.02728 0.01060 -0.00451 0.01080 0.02692 0.01751 0.07969 0.06800 0.03600 -0.02354 0.08265 0.07785 0.06690 -0.03514 0.01089 0.03116 0.05909 0.02118 -0.06526 0.11599 -0.23274 -0.32163 -0.72546 0.16463 0.32462 0.28193 0.02240 -0.03009 -0.26028 -1.11297 -0.45358 -0.55938 0.18070 -1.29990 -0.92147 -0.28606 0.50299 -0.68608 0.34072 -0.41786 -0.15572 0.45601 0.01409 -0.00199 -0.14109 0.18851 0.22656 0.24470 0.37173 -0.20164 0.18314 -0.28852 -0.25254 -0.05211 -0.23807 -0.59780 0.34204 0.18170 -0.18048 -0.06688 0.17616 0.16901 -0.14763 -0.68125 -0.15189 -0.26805 0.61837 -0.53930 -0.71117 -0.85398 0.39315 -0.24265 -0.22072 -0.82645 -1.70132 0.49712 -0.36610 0.09478 -0.16084 -0.83040 -0.64271 0.79352 -0.43370 0.25415 0.08523 -0.00814 -0.09469 0.01733 0.03397 -0.04230 -0.09635 -0.01677 -0.04916 0.00103 -0.00170 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13237 0.85925 0.95644 0.87551 1.03767 1.16827 1.23705 0.15937 0.35851 0.45561 1.13247 0.85919 0.97900 0.82290 1.25204 1.10285 1.05093 0.36343 0.25779 0.33274 1.17430 0.81419 0.72378 0.56777 0.86502 0.87080 0.89489 0.01543 0.07022 0.10275 1.17422 0.81421 0.72525 0.65644 0.92638 0.86368 0.91019 0.20368 0.07498 0.19427 1.17426 0.81419 0.73682 0.48033 0.89734 0.91822 0.83669 0.09883 0.14666 0.26833 1.17424 0.81431 0.72776 0.67926 0.91885 0.92000 0.88072 0.21378 0.22335 0.14841 1.17446 0.81403 0.77605 0.27404 0.86041 0.84798 0.82496 -0.13111 0.00526 0.18226 1.17458 0.81394 0.80582 0.24703 0.79269 0.88379 0.79010 0.10005 0.10795 0.13895 1.17414 0.81432 0.72440 0.72207 0.88227 0.94077 0.93459 0.14930 0.24032 0.21992 0.51106 0.26787 0.50473 0.24915 0.50352 0.23701 0.51657 0.23268 0.51504 0.26474 0.51404 0.25924 0.51319 0.25184 0.50877 0.25345 0.50392 0.23752 0.50885 0.25327 1.2940 3.7780 1.7681 4.3673 -50.6471 -59.2562 -53.4348 -4.8831 -2.3913 -2.2703 3.7989 -4.8101 1.0112 -4.8831 -2.3913 -2.2703 5.7832 3.0399 7.1286 8.7144 2.1996 4.5649 -3.9787 -5.3614 8.6212 3.0850 -739.2898 -632.5732 -162.4916 5.9231 -7.6844 12.4320 -13.8786 -4.1720 -7.7346 -242.2861 -153.4547 -132.2372 -6.1722 -7.2133 8.7142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.289145 0.000000 2.905267 3.668389 0.000000 2.492299 2.469904 1.552320 0.000000 2.438977 4.106590 1.520108 2.494004 0.000000 3.622310 4.051221 1.552863 2.576601 2.541517 0.000000 1.439619 3.598749 2.513830 2.823073 1.357416 3.398724 0.000000 1.424955 1.241305 2.562028 1.522477 2.885440 3.222073 2.488279 0.000000 2.411824 4.696084 3.954759 4.281824 2.575079 4.749989 1.501427 3.752113 0.000000 3.884431 4.554427 1.107189 2.161845 2.150798 2.167766 3.340422 3.480250 4.677473 0.000000 3.387973 2.611269 2.216852 1.102368 3.469436 2.766598 3.875576 2.133888 5.346031 2.598064 0.000000 2.876814 3.020545 2.183113 1.108990 2.802022 3.515478 3.072937 2.129184 4.377805 2.409767 1.787190 0.000000 3.422431 5.199792 2.270086 3.475085 1.094110 3.100421 2.112961 3.978279 2.824066 2.497040 4.396484 3.655773 0.000000 4.390273 4.287353 2.204200 2.843148 3.502274 1.106022 4.362776 3.666611 5.775448 2.501632 2.589656 3.779736 4.066090 0.000000 4.335227 5.081548 2.200906 3.535441 2.785149 1.104507 3.798530 4.188469 4.963092 2.526563 3.805904 4.355207 2.956284 1.790254 0.000000 3.218494 3.579631 2.205824 2.840415 2.827682 1.105263 3.264745 2.929308 4.520963 3.097807 3.063215 3.887820 3.525558 1.791385 1.784549 0.000000 3.371927 5.652282 4.245893 4.871454 2.734073 5.029860 2.152996 4.611459 1.102047 4.788178 5.945847 4.916119 2.531922 6.093364 5.020137 4.955901 0.000000 2.665312 4.828895 4.554104 4.857124 3.282752 5.056935 2.155513 4.069793 1.105179 5.406588 5.847503 5.128195 3.577934 6.094254 5.249084 4.601491 1.794823 0.000000 2.691011 4.822973 4.568401 4.598392 3.292012 5.554280 2.156665 3.985527 1.105548 5.227496 5.668839 4.472241 3.600505 6.512142 5.881672 5.349603 1.794992 1.778423 0.000000 1.9743608 1.6272564 1.0324281 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2709 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.378427824611 -422.344462649664 0.033965174947 -422.532472793921 -0.188010144257 -422.560643024299 -0.028170230378 -422.627451752942 -0.066808728642 -422.632119961562 -0.004668208620 -422.632359911492 -0.000239949930 -422.632373285305 -0.000013373813 -422.632373780774 -0.000000495469 -422.632379355366 -0.000005574592 -422.632379361400 -0.000000006033 -422.632379412819 -0.000000051419 -422.632379445270 -0.000000032452 -422.632379448891 -0.000000003621 -422.632379449131 -0.000000000240 -422.632379449143 -0.000000000012 -422.632379449141 0.000000000002 -422.632379449 17 4.210988045721e+02 -1.901133285718e+03 6.001274175452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658901. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09091077e-01 1.48636579e+00 6.95623476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001775599 -0.002529735 -0.000966322 -0.047797610 -0.047138361 -0.020247474 -0.006641022 0.004487975 0.010092329 -0.010134562 0.009780857 0.011702338 -0.004975555 0.014793143 0.007366580 -0.001048415 0.004978478 -0.004994568 0.013178583 -0.005454710 -0.000253684 0.024895175 0.023618967 0.011053900 0.019244732 -0.003066091 -0.002482534 0.000835634 -0.004219043 -0.006300006 0.004582186 -0.003283413 -0.001665071 0.002851358 -0.001325442 -0.002644675 0.008285001 0.001646210 -0.000304130 -0.007529870 0.001630456 0.001351540 0.003008695 0.004817796 -0.000725158 0.001206230 -0.004628432 -0.003595279 0.002463836 0.002635377 -0.000751764 -0.003096039 0.002169849 0.000690788 0.002447242 0.001086121 0.002673187 0.047797610 0.011861725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.643169325631 -422.643217543473 -0.000048217841 -422.643216418205 0.000001125268 -422.643217831157 -0.000001412952 -422.643227521027 -0.000009689870 -422.643227535159 -0.000000014132 -422.643227571018 -0.000000035859 -422.643227611061 -0.000000040043 -422.643227616394 -0.000000005332 -422.643227616537 -0.000000000143 -422.643227616556 -0.000000000019 -422.643227616557 0.000000000000 -422.643227617 12 4.205936643792e+02 -1.888626304824e+03 5.941856550737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658234. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.811796 -18.764731 -10.035151 -9.973836 -9.931698 -9.924245 -9.909291 -9.904823 -9.896189 -1.010620 -0.945531 -0.761167 -0.722230 -0.656398 -0.636138 -0.575261 -0.556709 -0.465593 -0.449950 -0.432695 -0.421030 -0.390270 -0.386003 -0.376448 -0.370070 -0.364435 -0.357770 -0.324222 -0.322741 -0.309357 -0.300730 -0.289874 -0.228125 -0.210739 -0.061773 -0.011482 0.052911 0.090222 0.104079 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0.50862 -0.99179 -0.65477 0.02641 0.22477 -0.20933 -0.03795 0.00985 -0.00554 0.32982 0.43650 -0.32524 -0.24219 -0.08277 0.03899 0.30278 0.13326 -0.26724 -0.07070 0.30850 -0.12621 0.31996 -0.51577 -0.04461 -0.48397 -0.34939 0.33355 0.29171 0.36283 0.17468 -0.46530 0.03726 -0.11484 -0.08400 0.48479 -0.21452 -1.00550 -0.61355 0.20197 0.11761 -0.30304 1.86605 -0.02268 -1.27002 0.19142 -0.31275 0.61414 -0.85125 0.32007 -0.60242 0.08419 0.33545 -0.00396 0.06016 -0.09746 0.00807 0.02598 -0.05355 -0.10825 -0.03826 -0.04551 -0.00221 -0.00891 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13240 0.85927 0.95413 0.89107 1.02126 1.16494 1.23493 0.16553 0.36519 0.45865 1.13255 0.85912 0.98207 0.84502 1.20383 1.10999 1.05699 0.35249 0.28572 0.35603 1.17432 0.81420 0.72419 0.57600 0.85420 0.87495 0.89041 0.01922 0.07789 0.09331 1.17424 0.81421 0.72644 0.66035 0.93340 0.85179 0.90367 0.22643 0.06913 0.18248 1.17434 0.81419 0.74080 0.49650 0.89597 0.90886 0.81593 0.11216 0.12791 0.28077 1.17427 0.81434 0.72606 0.69309 0.91121 0.91872 0.87083 0.20630 0.22432 0.14613 1.17455 0.81403 0.77696 0.30991 0.84263 0.83307 0.81692 -0.12877 0.01094 0.18467 1.17468 0.81396 0.80515 0.27008 0.77820 0.87130 0.76958 0.09321 0.10820 0.14816 1.17418 0.81434 0.72549 0.72015 0.86590 0.93698 0.93785 0.14118 0.21664 0.23007 0.51528 0.25896 0.50836 0.24320 0.50518 0.23980 0.51242 0.24891 0.51029 0.27265 0.51056 0.26716 0.50986 0.25692 0.50835 0.26438 0.50494 0.24935 0.50512 0.25333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.247361 -0.183822 -0.098698 -0.542155 -0.367427 -0.685276 0.365079 0.167491 -0.762781 0.225754 0.248440 0.255013 0.238667 0.217055 0.222273 0.233221 0.227273 0.245709 0.241545 0.00000 6.72275676e-01 1.55939836e+00 6.38731945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7088 3.9636 1.6235 4.6115 -51.1115 -59.3054 -53.4394 -5.4179 -2.1369 -1.8734 3.5072 -4.6866 1.1794 -5.4179 -2.1369 -1.8734 12.0767 4.7809 3.4118 10.6056 4.1942 3.4762 -3.7041 -7.0416 7.3709 2.5402 -766.6409 -634.5232 -168.4935 0.2790 -8.0106 8.1263 -3.6635 -7.6378 5.1712 -246.8905 -162.6928 -131.6848 -0.0611 -3.5072 4.5627 0 -422.6432276 5.414E-9 5.183E-5 2.6075402,-3.4843845,0.8768443,-4.0280833,-1.5887249,-1.3928175 C01 [X(C7H10O2)] 0.6722757 1.5593984 0.6387319 @ 0.000174573 -0.000072962 -0.000006788 0.000086216 0.000015282 0.000011270 -0.000034107 -0.000013323 0.000087492 -0.000028483 0.000069482 0.000046869 0.000053958 0.000062867 -0.000039366 0.000029835 -0.000000190 -0.000042136 -0.000004201 -0.000011977 0.000010091 -0.000097887 0.000016212 -0.000037123 -0.000068797 -0.000156587 0.000114337 0.000000421 -0.000021908 -0.000034021 -0.000011070 0.000002309 -0.000006925 0.000019368 -0.000016045 -0.000000111 0.000009593 -0.000010358 0.000023974 -0.000028338 0.000004538 0.000002837 0.000005565 0.000011083 -0.000000688 0.000002777 -0.000017419 -0.000006267 -0.000046624 0.000072598 -0.000010078 -0.000033675 0.000018759 -0.000104896 -0.000029124 0.000047638 -0.000008471 116.0737 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000281857 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000281857-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 000281857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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 (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| 0.000316 0.000071 0.007011 0.002720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.2037594963 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.289145 0.000000 2.905267 3.668389 0.000000 2.492299 2.469904 1.552320 0.000000 2.438977 4.106590 1.520107 2.494003 0.000000 3.622310 4.051221 1.552864 2.576601 2.541516 0.000000 1.439619 3.598749 2.513830 2.823072 1.357415 3.398724 0.000000 1.424955 1.241305 2.562029 1.522477 2.885440 3.222074 2.488279 0.000000 2.411824 4.696085 3.954759 4.281824 2.575080 4.749989 1.501427 3.752113 0.000000 3.884431 4.554427 1.107188 2.161845 2.150797 2.167765 3.340422 3.480251 4.677473 0.000000 3.387974 2.611268 2.216853 1.102368 3.469435 2.766598 3.875576 2.133888 5.346032 2.598064 0.000000 2.876814 3.020545 2.183114 1.108991 2.802022 3.515478 3.072937 2.129184 4.377805 2.409768 1.787190 0.000000 3.422431 5.199793 2.270086 3.475085 1.094110 3.100421 2.112961 3.978279 2.824066 2.497040 4.396485 3.655774 0.000000 4.390273 4.287353 2.204201 2.843148 3.502274 1.106022 4.362776 3.666611 5.775448 2.501631 2.589657 3.779737 4.066090 0.000000 4.335227 5.081548 2.200906 3.535441 2.785149 1.104507 3.798529 4.188470 4.963092 2.526562 3.805904 4.355207 2.956284 1.790254 0.000000 3.218495 3.579631 2.205824 2.840415 2.827681 1.105262 3.264744 2.929308 4.520963 3.097806 3.063215 3.887821 3.525557 1.791385 1.784549 0.000000 3.371927 5.652283 4.245893 4.871454 2.734073 5.029859 2.152996 4.611459 1.102046 4.788178 5.945847 4.916119 2.531922 6.093364 5.020137 4.955901 0.000000 2.665312 4.828895 4.554104 4.857124 3.282752 5.056935 2.155514 4.069792 1.105179 5.406589 5.847504 5.128195 3.577934 6.094254 5.249084 4.601491 1.794823 0.000000 2.691010 4.822973 4.568400 4.598391 3.292012 5.554280 2.156665 3.985526 1.105548 5.227496 5.668839 4.472241 3.600505 6.512142 5.881671 5.349602 1.794992 1.778423 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,9,5,4,3,7,8,2,1/CRV:3.3,6.3,7.3,8.1/rA:19OO1CCC3CC3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s2s4;s7;s3;s4;s4;s5;s6;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.9743607 1.6272565 1.0324281 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= 2775 NPrTT= 14080 LenC2= 2709 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.395103259690 -422.315721634338 0.079381625352 -422.527235737159 -0.211514102821 -422.562699332977 -0.035463595818 -422.632796716462 -0.070097383485 -422.642766792618 -0.009970076155 -422.643126842946 -0.000360050329 -422.643160982374 -0.000034139428 -422.643167399731 -0.000006417357 -422.643230484457 -0.000063084725 -422.643230548498 -0.000000064042 -422.643230566296 -0.000000017797 -422.643230589519 -0.000000023224 -422.643230596121 -0.000000006602 -422.643230596493 -0.000000000372 -422.643230596543 -0.000000000050 -422.643230596540 0.000000000003 -422.643230597 17 4.205936429278e+02 -1.888626405947e+03 5.941857729259e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658418. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19655765. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.46D+02 7.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 5.45D+01 1.97D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 2.21D-01 6.47D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 5.62D-05 1.24D-03. 29 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 3.58D-09 8.09D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 2.06D-13 5.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.483 1.278 87.830 1.071 -4.469 58.725 145.310 4.832 170.282 2.770 -21.200 94.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT454.500S 2018-04-25T11:12:21.000+02:00 -18.81180 -18.76473 -10.03515 -9.97383 -9.93170 -9.92423 -9.90929 -9.90482 -9.89620 -1.01062 -0.94553 -0.76117 -0.72223 -0.65640 -0.63614 -0.57526 -0.55671 -0.46559 -0.44995 -0.43269 -0.42103 -0.39027 -0.38600 -0.37644 -0.37007 -0.36444 -0.35777 -0.32422 -0.32274 -0.30935 -0.30073 -0.28987 -0.22812 -0.21073 -0.06177 -0.01148 0.05292 0.09022 0.10408 0.10493 0.11031 0.11603 0.12569 0.13502 0.15429 0.16070 0.16549 0.16842 0.17630 0.18422 0.19918 0.20681 0.23264 0.24022 0.24527 0.25377 0.27151 0.27800 0.30605 0.31755 0.33844 0.34453 0.35515 0.37224 0.39096 0.40086 0.42442 0.43089 0.44156 0.46058 0.46923 0.49715 0.51545 0.54244 0.56343 0.59680 0.70555 0.73266 0.73381 0.79803 0.83261 0.85149 0.87838 0.88268 0.91593 0.95655 0.96928 0.99528 1.06462 1.07304 1.08434 1.09484 1.11318 1.13786 1.19775 1.23895 1.25088 1.28498 1.36133 1.62616 1.70917 22.34280 22.42403 22.53577 22.60520 22.61823 22.63955 22.69910 41.49707 41.53651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.247366 -0.183810 -0.098802 -0.541940 -0.367316 -0.685393 0.365018 0.167475 -0.762762 0.225772 0.248384 0.254957 0.238625 0.217098 0.222297 0.233252 0.227260 0.245702 0.241549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.247366 -0.183810 0.126969 -0.038599 -0.128690 -0.012746 0.365018 0.167475 -0.048251 0.00000 -3.38822474e-01 -1.66413368e+00 6.38701191e-01 9.04827923e+01 1.27846174e+00 8.78295526e+01 1.07053332e+00 -4.46852869e+00 5.87251001e+01 -12.2366 0.0005 0.0008 0.0009 6.1691 16.7851 98.5394 107.6047 145.4026 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 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 98.5343 107.5871 145.4025 174.3226 227.9771 277.3419 336.4201 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