Gaussian 09 GINC-KIMIK2080 CBGUSER 000288746 EM64L-G09RevD.01 14-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 130.0804 0 1 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22797.inp" -scrdir="/scratch/" chk=000288746.chk nprocshared=4 mem=3GB #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 000288746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 4 5 7 7 8 8 9 10 5 10 6 6 9 13 5 6 7 8 10 11 9 12 14 15 1.3813 1.4252 1.213 1.4607 1.3927 1.0235 1.4031 1.4377 1.4428 1.4187 1.3646 1.076 1.3729 1.0844 1.097 1.0659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 9 5 5 6 1 1 4 2 2 3 4 4 10 5 5 9 3 3 8 1 1 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 9 13 13 6 7 7 4 8 8 3 4 4 10 11 11 9 12 12 8 14 14 7 15 15 105.1516 124.384 116.4084 119.2076 121.0688 106.5965 132.3346 110.5987 125.1989 124.2024 115.8416 131.5148 112.6436 106.3949 124.7294 128.8756 115.8168 121.0775 123.1058 121.8844 116.6101 121.5055 111.2583 111.7751 136.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 9 9 13 13 6 6 13 13 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 5 5 10 10 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 4 8 7 15 2 4 2 4 8 14 8 14 1 8 1 8 2 3 2 3 10 11 10 11 9 12 9 12 1 15 1 15 3 14 3 14 0.0016 -179.9987 -0.0025 179.9992 -179.999 -0.0013 0.0017 179.9994 0.001 -179.9996 -179.9997 -0.0004 179.9993 -0.0004 -0.0002 -179.9999 179.9982 0.001 -0.0024 -179.9997 -0.0014 179.9998 179.9992 0.0004 -179.9997 0.0005 0.0 -179.9998 0.0024 -180.0 -179.9988 -0.0012 -0.0003 -179.9996 179.9995 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 13105 LenC2= 2397 LenP2D= 9069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01203 0.01376 0.01424 0.01690 0.01758 0.01859 0.01930 0.02022 0.02074 0.02086 0.02217 0.02324 0.13574 0.16000 0.16002 0.16023 0.16077 0.20532 0.22213 0.23516 0.24199 0.25708 0.28337 0.31022 0.34038 0.35483 0.36537 0.37615 0.38096 0.39002 0.39697 0.40593 0.42530 0.43962 0.46649 0.47402 0.50457 0.50807 0.86423 RFO step: Lambda=-5.30901497D-06. 1 2 0.00087900 0.00000055 0.00000039 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.64621 2.69431 2.39756 2.71989 2.62246 1.93701 2.66190 2.74879 2.73301 2.68802 2.60856 2.05499 2.62373 2.05897 2.06477 2.05272 1.84806 2.20822 1.98417 2.09079 2.11126 1.86958 2.30234 1.91523 2.19152 2.17644 2.09768 2.23847 1.94704 1.86052 2.20320 2.21947 2.00455 2.15234 2.12630 2.11886 2.03223 2.13210 1.93140 2.00699 2.34480 -0.00004 3.14156 0.00005 -3.14157 3.14154 0.00004 -0.00007 -3.14156 -0.00001 3.14157 3.14159 0.00000 -3.14157 0.00001 0.00002 -3.14158 -3.14153 -0.00004 0.00007 3.14156 0.00001 3.14159 -3.14158 0.00000 -3.14158 -0.00001 0.00002 -3.14159 -0.00004 3.14159 3.14157 0.00001 -0.00002 3.14158 3.14159 0.00000 -0.00007 -0.00072 -0.00065 0.00005 0.00085 -0.00024 0.00032 0.00000 -0.00036 0.00005 0.00007 -0.00010 -0.00057 0.00000 0.00002 -0.00022 -0.00031 -0.00015 0.00023 -0.00008 -0.00014 -0.00020 0.00034 0.00020 -0.00025 0.00005 0.00016 -0.00028 0.00012 -0.00016 0.00002 0.00014 0.00017 -0.00017 0.00000 -0.00005 0.00010 -0.00006 0.00047 -0.00033 -0.00014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00011 0.00026 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00010 -0.00003 -0.00007 0.00005 -0.00004 -0.00001 0.00004 0.00009 -0.00013 0.00000 -0.00007 0.00007 0.00000 -0.00008 0.00008 0.00002 -0.00001 -0.00001 0.00001 -0.00011 0.00010 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00198 -0.00026 -0.00060 0.00181 -0.00054 0.00065 0.00003 -0.00085 0.00004 0.00010 -0.00033 -0.00114 -0.00003 0.00005 -0.00059 -0.00126 -0.00055 0.00118 -0.00063 -0.00090 -0.00047 0.00136 0.00071 -0.00085 0.00013 0.00052 -0.00153 0.00102 -0.00069 0.00023 0.00046 0.00063 -0.00057 -0.00005 -0.00033 0.00066 -0.00033 0.00170 -0.00105 -0.00065 0.00010 0.00008 -0.00011 -0.00006 0.00015 -0.00013 0.00019 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00003 -0.00019 0.00012 -0.00020 0.00011 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00008 0.00001 0.00005 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00004 -0.00191 -0.00037 -0.00033 0.00181 -0.00054 0.00069 0.00004 -0.00082 0.00006 0.00010 -0.00030 -0.00114 -0.00002 0.00005 -0.00057 -0.00129 -0.00053 0.00117 -0.00064 -0.00080 -0.00050 0.00129 0.00077 -0.00089 0.00012 0.00056 -0.00144 0.00089 -0.00069 0.00016 0.00053 0.00062 -0.00065 0.00003 -0.00031 0.00065 -0.00035 0.00171 -0.00116 -0.00055 0.00010 0.00008 -0.00011 -0.00006 0.00016 -0.00013 0.00019 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00003 -0.00019 0.00012 -0.00020 0.00011 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00008 0.00001 0.00005 -0.00001 0.00005 0.00004 0.00001 0.00000 2.64625 2.69240 2.39719 2.71956 2.62426 1.93647 2.66259 2.74883 2.73219 2.68808 2.60865 2.05469 2.62259 2.05896 2.06481 2.05215 1.84677 2.20770 1.98534 2.09015 2.11047 1.86908 2.30364 1.91599 2.19063 2.17656 2.09823 2.23703 1.94793 1.85983 2.20336 2.22000 2.00517 2.15169 2.12633 2.11855 2.03288 2.13175 1.93311 2.00582 2.34426 0.00006 -3.14154 -0.00006 3.14156 -3.14149 -0.00008 0.00012 3.14153 0.00003 -3.14156 -3.14159 0.00001 3.14156 -0.00003 -0.00004 3.14157 3.14147 0.00008 -0.00013 -3.14152 0.00000 -3.14159 3.14159 0.00001 3.14157 0.00001 -0.00003 3.14159 0.00004 -3.14159 -3.14156 -0.00001 0.00003 -3.14156 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000847 0.000210 0.003335 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.389033e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 4 5 7 7 8 8 9 10 5 10 6 6 9 13 5 6 7 8 10 11 9 12 14 15 1.4003 1.4258 1.2687 1.4393 1.3877 1.025 1.4086 1.4546 1.4462 1.4224 1.3804 1.0875 1.3884 1.0896 1.0926 1.0863 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 5 6 6 9 5 5 6 1 1 4 2 2 3 4 4 10 5 5 9 3 3 8 1 1 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 9 13 13 6 7 7 4 8 8 3 4 4 10 11 11 9 12 12 8 14 14 7 15 15 105.8859 126.5218 113.6848 119.7934 120.9664 107.1191 131.9145 109.7344 125.5648 124.7008 120.188 128.2548 111.5572 106.5997 126.2341 127.1662 114.8522 123.3198 121.8281 121.4017 116.4383 122.16 110.661 114.9918 134.3473 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-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 10 10 5 5 9 9 13 13 6 6 13 13 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 5 5 10 10 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 4 8 7 15 2 4 2 4 8 14 8 14 1 8 1 8 2 3 2 3 10 11 10 11 9 12 9 12 1 15 1 15 3 14 3 -0.0023 -180.0018 0.0028 180.0014 -180.0031 0.0025 -0.0038 180.0018 -0.0008 -180.001 -180.0001 -0.0003 180.0012 0.0007 0.001 180.0006 180.0038 -0.0023 0.004 -180.0021 0.0007 -180.0001 180.0005 -0.0003 180.0006 -0.0003 0.0011 180.0002 -0.0021 -180.0004 -180.0014 0.0004 -0.0011 -180.0008 -180.0002 -DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.706821 0.000000 4.101740 2.269282 0.000000 2.289249 2.418677 2.411928 0.000000 1.381336 3.639841 2.728044 1.403133 0.000000 3.646253 1.213016 1.460686 1.437650 2.473390 0.000000 2.302965 3.217210 3.829009 1.442791 2.281864 2.634824 0.000000 2.485924 4.144759 2.417567 2.493840 1.418658 2.943084 3.655032 0.000000 3.674716 3.567671 1.392713 2.806310 2.365173 2.524076 4.211723 1.372949 0.000000 1.425228 4.462034 4.575358 2.248364 2.229014 3.666619 1.364581 3.610961 4.555894 0.000000 3.350742 3.208129 4.410405 2.237882 3.317053 3.029226 1.075957 4.644547 5.034340 2.205171 0.000000 2.781840 5.229079 3.415650 3.467261 2.185565 4.026993 4.459920 1.084388 2.164999 4.123620 5.502561 0.000000 5.124841 2.450897 1.023501 3.336366 3.751491 2.123917 4.701415 3.330272 2.092454 5.549967 5.151954 4.246996 0.000000 4.621906 4.393287 2.124073 3.901234 3.386553 3.481129 5.308493 2.159284 1.096991 5.606370 6.123933 2.538636 2.385119 0.000000 2.072331 5.460685 5.636020 3.311482 3.186987 4.720624 2.263765 4.499346 5.547492 1.065911 2.821174 4.850730 6.614840 6.570722 0.000000 2.3546777 1.4357135 0.8918981 -9.96802 -9.96457 -9.92381 -9.92272 -9.92195 -1.03679 -0.97868 -0.87669 -0.76353 -0.73987 -0.68423 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-1.09259 -0.00003 -0.78841 0.77395 -0.00019 -1.54062 0.00007 -0.16747 -0.87009 -0.83870 0.00026 -0.64005 -0.27366 -0.13614 -0.00007 1.57321 -2.16273 -0.13461 1.22927 0.00017 -0.12268 -0.31130 -0.00004 -0.58279 -0.05691 0.13870 -0.51705 0.46330 -0.42079 0.00806 -1.77158 0.41219 -1.02321 -0.81855 1.29377 -3.07235 1.25221 2.39683 0.21062 -0.46895 -0.82016 -0.09464 -0.03907 0.02977 -0.06440 0.00166 -0.01791 0.04332 0.00402 -0.05389 0.03441 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13240 0.85925 0.96023 0.88661 1.05443 1.14193 1.22566 0.21063 0.29888 0.45316 1.13241 0.85927 0.96823 0.83683 1.25169 1.11977 1.04976 0.38455 0.25087 0.37215 1.15925 0.83106 0.83562 0.73604 0.99066 0.97506 1.12469 0.21041 0.07125 0.46238 1.17421 0.81401 0.74984 0.41673 0.91125 0.90135 0.85512 -0.02871 -0.14140 0.26170 1.17438 0.81392 0.77514 0.30760 0.76409 0.96966 0.82719 -0.00318 -0.07310 0.19455 1.17446 0.81393 0.79031 0.18684 0.90737 0.84010 0.78022 0.17255 0.09183 0.16019 1.17431 0.81412 0.75235 0.51410 0.88616 0.96627 0.79670 0.01342 0.18263 0.23555 1.17422 0.81423 0.74257 0.51411 0.90058 0.93927 0.83742 -0.03987 0.15504 0.25928 1.17440 0.81427 0.76298 0.45174 0.95887 0.84335 0.78268 0.11439 0.02804 0.22541 1.17447 0.81410 0.77702 0.45993 0.97402 0.72112 0.85316 0.13013 0.03114 0.24302 0.51140 0.20327 0.51116 0.22977 0.48926 0.17810 0.51223 0.24306 0.51876 0.20896 -0.0970 2.9304 0.0000 2.9320 -46.4067 -58.8340 -59.7295 -12.0715 0.0001 -0.0001 8.5834 -3.8439 -4.7394 -12.0715 0.0001 -0.0001 -7.5267 23.1006 -0.0042 12.0675 8.1099 -0.0017 -0.4434 -2.6687 -0.0016 -0.0002 -725.3726 -576.0920 -61.2350 -51.1737 -0.0016 -47.3467 0.0019 -0.0030 0.0031 -269.1982 -175.0849 -118.6978 0.0005 0.0002 11.2449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.748914 0.000000 4.101618 2.348992 0.000000 2.297207 2.451707 2.392900 0.000000 1.400314 3.694465 2.711382 1.408619 0.000000 3.673870 1.268736 1.439306 1.454599 2.491707 0.000000 2.308056 3.207269 3.812009 1.446249 2.296778 2.649177 0.000000 2.510228 4.232071 2.421024 2.507767 1.422440 2.967865 3.674519 0.000000 3.702656 3.649777 1.387744 2.809720 2.368773 2.524844 4.221074 1.388417 0.000000 1.425766 4.483245 4.576826 2.266666 2.255364 3.700604 1.380388 3.639542 4.583848 0.000000 3.361034 3.194855 4.420023 2.265708 3.348387 3.067607 1.087456 4.683543 5.065333 2.213993 0.000000 2.844607 5.321180 3.415855 3.499627 2.216566 4.057425 4.507262 1.089562 2.170352 4.185459 5.564943 0.000000 5.125096 2.494043 1.025024 3.307851 3.736360 2.075468 4.669954 3.342276 2.095253 5.543989 5.141705 4.254616 0.000000 4.656564 4.462576 2.114207 3.899068 3.391614 3.466345 5.313701 2.176354 1.092627 5.635778 6.148133 2.544612 2.385180 0.000000 2.126360 5.474252 5.661747 3.345841 3.252556 4.765970 2.276328 4.572884 5.613765 1.086254 2.798091 4.968958 6.630174 6.643393 0.000000 2.2848510 1.4312449 0.8800046 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= 109 109 109 109 110 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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= 2485 NPrTT= 13105 LenC2= 2394 LenP2D= 9036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.42D-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= 109 109 109 109 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.172807336219 -474.207864269586 -0.035056933367 -474.267146017750 -0.059281748164 -474.000396190933 0.266749826817 -474.324985039662 -0.324588848729 -474.343032760679 -0.018047721017 -474.344317326106 -0.001284565427 -474.344416394845 -0.000099068739 -474.344433713979 -0.000017319134 -474.344436115555 -0.000002401576 -474.344403276598 0.000032838958 -474.344403015256 0.000000261342 -474.344403380799 -0.000000365544 -474.344403383940 -0.000000003141 -474.344403395472 -0.000000011532 -474.344403395886 -0.000000000414 -474.344403395912 -0.000000000025 -474.344403395925 -0.000000000013 -474.344403395919 0.000000000005 -474.344403396 19 4.725933584281e+02 -2.086353986000e+03 6.503101205775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643638. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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. -3.81495946e-02 1.15291529e+00 -1.43691738e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.004558004 -0.001814404 -0.000004168 -0.022849823 -0.079296773 0.000001643 0.017043569 0.017734970 0.000002091 0.006936371 0.002973406 0.000003079 -0.012959332 0.003990881 0.000001467 -0.001781453 0.062719547 -0.000005035 -0.009956304 -0.003422452 -0.000003043 0.012672678 0.003417609 0.000000373 -0.018082588 -0.001392430 -0.000000983 0.005134474 0.010885153 0.000004434 0.003183990 -0.008059169 -0.000000278 -0.001411517 0.004662375 0.000000102 0.001379695 -0.004308344 0.000000009 0.001232727 -0.001913210 0.000000181 0.014899508 -0.006177159 0.000000129 0.079296773 0.016838063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.351770094708 -474.351778091496 -0.000007996788 -474.351721785658 0.000056305838 -474.351846515324 -0.000124729666 -474.351848338507 -0.000001823183 -474.351848510543 -0.000000172036 -474.351848541200 -0.000000030657 -474.351848542519 -0.000000001319 -474.351848542695 -0.000000000176 -474.351848542704 -0.000000000010 -474.351848542708 -0.000000000004 -474.351848543 11 4.722079260017e+02 -2.078809299404e+03 6.467738024739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643318. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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. (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 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 -18.842569 -18.734127 -14.062893 -10.011962 -9.983500 -9.973738 -9.968518 -9.930657 -9.927873 -9.923209 -1.029919 -0.950557 -0.880766 -0.761728 -0.738851 -0.686356 -0.612696 -0.591649 -0.537659 -0.513552 -0.495311 -0.465092 -0.428356 -0.418950 -0.394988 -0.388034 -0.379945 -0.369176 -0.352534 -0.327814 -0.312856 -0.264110 -0.251403 -0.211142 -0.192536 -0.073160 -0.045880 -0.008464 0.039512 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13241 0.85925 0.95989 0.89106 1.04824 1.13909 1.22624 0.22152 0.29830 0.45528 1.13252 0.85919 0.97264 0.86071 1.26077 1.06309 1.05142 0.41309 0.25946 0.38983 1.15923 0.83109 0.83521 0.72602 0.99917 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1265 3.3209 0.0000 3.3233 -46.0951 -59.3585 -60.0040 -12.9827 0.0004 0.0002 9.0574 -4.2059 -4.8515 -12.9827 0.0004 0.0002 -6.5855 26.5017 -0.0029 13.0710 7.6946 0.0001 -0.4137 -2.5060 -0.0013 -0.0007 -725.7753 -593.0786 -61.7794 -58.7975 0.0009 -52.8136 0.0040 -0.0026 0.0042 -272.9580 -176.3408 -122.2636 0.0016 0.0004 10.7374 0 -474.3518485 4.477E-9 3.736E-4 6.7339708,-3.1270085,-3.6069623,-9.6523034,0.0002663,0.0001239 C01[X(C7H5N1O2)] -0.0497627 1.306529 -0.0000077 @ 0.000537119 -0.000248314 0.000005202 0.000429750 0.000525138 -0.000005026 -0.000549093 -0.001068993 -0.000003242 0.000154126 -0.000892429 -0.000003793 0.000289613 -0.000025737 -0.000003623 -0.000376432 -0.000186360 0.000012667 0.000010935 -0.000100478 0.000002004 -0.000661669 -0.000150897 0.000000825 0.000712618 0.000951533 -0.000001247 -0.000590989 0.000741397 -0.000004247 -0.000058021 0.000097744 0.000000442 0.000072201 -0.000024784 0.000000064 0.000202248 0.000201279 0.000000303 0.000037066 0.000062113 0.000000030 -0.000209472 0.000118788 -0.000000358 130.0804 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000288746 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23128.inp" -scrdir="/scratch/" chk=000288746-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 000288746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001069 0.000373 0.003923 0.001460 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.644971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.4757227542 110 260 110 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.748914 0.000000 4.101618 2.348992 0.000000 2.297207 2.451707 2.392900 0.000000 1.400314 3.694464 2.711382 1.408619 0.000000 3.673870 1.268736 1.439306 1.454599 2.491707 0.000000 2.308057 3.207269 3.812009 1.446249 2.296778 2.649177 0.000000 2.510228 4.232071 2.421025 2.507768 1.422440 2.967865 3.674519 0.000000 3.702656 3.649776 1.387744 2.809720 2.368773 2.524844 4.221074 1.388417 0.000000 1.425766 4.483245 4.576826 2.266666 2.255365 3.700604 1.380389 3.639542 4.583848 0.000000 3.361034 3.194855 4.420023 2.265708 3.348387 3.067607 1.087456 4.683543 5.065333 2.213993 0.000000 2.844608 5.321180 3.415856 3.499628 2.216567 4.057426 4.507263 1.089562 2.170353 4.185459 5.564943 0.000000 5.125096 2.494043 1.025024 3.307851 3.736360 2.075468 4.669954 3.342276 2.095252 5.543989 5.141705 4.254617 0.000000 4.656564 4.462575 2.114207 3.899068 3.391614 3.466345 5.313701 2.176354 1.092627 5.635778 6.148133 2.544613 2.385179 0.000000 2.126359 5.474252 5.661747 3.345841 3.252556 4.765970 2.276329 4.572883 5.613765 1.086253 2.798091 4.968957 6.630174 6.643393 0.000000 C7H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,7,9,10,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s2s3s4;s4;s5;s3s8;s1s7;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 2.2848512 1.4312449 0.8800046 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= 2485 NPrTT= 13105 LenC2= 2394 LenP2D= 9036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.42D-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= 109 109 109 109 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.177335026431 -474.091497474945 0.085837551485 -474.146920194068 -0.055422719123 -474.075157130567 0.071763063502 -474.347330265595 -0.272173135029 -474.348792583778 -0.001462318183 -474.351248667117 -0.002456083339 -474.351709633738 -0.000460966621 -474.351835446242 -0.000125812504 -474.351856864423 -0.000021418181 -474.351862476526 -0.000005612102 -474.351847565403 0.000014911123 -474.351846583439 0.000000981964 -474.351847751018 -0.000001167579 -474.351847757162 -0.000000006144 -474.351847773763 -0.000000016601 -474.351847775871 -0.000000002109 -474.351847775904 -0.000000000033 -474.351847775930 -0.000000000026 -474.351847775929 0.000000000001 -474.351847776 20 4.722079317792e+02 -2.078809308009e+03 6.467738056999e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643498. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19635755. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 3.47D+02 1.35D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.04D+02 1.68D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 8.58D-01 1.12D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 5.11D-04 4.03D-03. 39 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 1.65D-07 5.83D-05. 9 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 6.52D-12 3.77D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 9.06D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.95D-15 Solved reduced A of dimension 230 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.821 -4.120 101.304 0.001 -0.001 35.144 257.822 14.384 237.329 0.001 -0.003 50.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319.800S 2018-04-14T06:27:13.000+02:00 -18.84257 -18.73413 -14.06289 -10.01196 -9.98350 -9.97374 -9.96852 -9.93066 -9.92787 -9.92321 -1.02992 -0.95056 -0.88077 -0.76173 -0.73885 -0.68636 -0.61270 -0.59165 -0.53766 -0.51355 -0.49531 -0.46509 -0.42836 -0.41895 -0.39499 -0.38803 -0.37994 -0.36918 -0.35253 -0.32781 -0.31286 -0.26411 -0.25140 -0.21114 -0.19254 -0.07316 -0.04588 -0.00846 0.03951 0.06036 0.08928 0.09367 0.10950 0.11902 0.13206 0.13598 0.16901 0.18099 0.18401 0.22932 0.23950 0.23967 0.24505 0.28158 0.28830 0.30432 0.30955 0.31506 0.32561 0.33320 0.34142 0.35409 0.36779 0.37292 0.38277 0.40971 0.41534 0.42508 0.45487 0.46709 0.50053 0.51770 0.55810 0.58565 0.58585 0.62570 0.65094 0.67931 0.73184 0.74429 0.78099 0.79179 0.79550 0.80539 0.86519 0.87835 0.91508 0.93241 0.96735 1.00962 1.03150 1.06991 1.11021 1.12792 1.15350 1.25410 1.33999 1.40949 1.69067 1.73621 22.25218 22.44747 22.48540 22.54540 22.60108 22.67198 22.72758 31.43658 41.49653 41.57042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.231286 -0.262715 -0.369035 0.104107 0.249869 0.059065 -0.325340 -0.289345 -0.159989 -0.164452 0.279482 0.258641 0.336620 0.249356 0.265023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.231286 -0.262715 -0.032415 0.104107 0.249869 0.059065 -0.045858 -0.030705 0.089367 0.100571 0.00000 -4.69511100e-02 1.30663047e+00 -7.42407328e-06 1.16820903e+02 -4.11975987e+00 1.01303520e+02 5.11798147e-04 -9.26014859e-04 3.51443962e+01 -3.1889 -0.0008 0.0004 0.0009 5.8786 8.8096 153.9284 203.1505 256.0938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 153.9281 203.1412 256.0922 289.2354 470.9621 505.4277 520.8024 573.2972 582.2051 633.2486 666.7538 721.4403 742.2892 767.1833 777.3835 830.9500 887.3402 892.5080 911.5558 966.3666 1004.9161 1054.0942 1099.0369 1143.6268 1214.7322 1257.5072 1263.7327 1389.2792 1414.3357 1433.5392 1501.9981 1562.6923 1590.9054 1666.1555 3177.7519 3216.5092 3235.9868 3273.2609 3517.5261 6.3035 5.3965 4.2123 6.9671 6.6418 8.1657 3.8860 5.9182 3.4818 3.6745 7.8086 1.3787 1.3140 1.4933 4.1769 6.5148 1.3526 5.0817 1.2798 3.0192 5.3204 2.0164 1.5843 2.2413 1.5341 1.8322 2.2210 2.3470 2.6460 3.9723 5.0375 8.4059 4.4976 7.5857 1.0912 1.0983 1.0926 1.1080 1.0777 0.0880 0.1312 0.1628 0.3434 0.8680 1.2290 0.6210 1.1460 0.6954 0.8682 2.0453 0.4228 0.4266 0.5178 1.4872 2.6503 0.6275 2.3850 0.6266 1.6612 3.1656 1.3200 1.1275 1.7271 1.3337 1.7070 2.0898 2.6690 3.1185 4.8096 6.6959 12.0943 6.7068 12.4073 6.4920 6.6946 6.7407 6.9945 7.8564 10.3619 3.9134 4.7906 10.0600 5.9092 2.2539 0.7374 4.4079 0.4979 9.4699 0.4827 49.8523 192.2004 2.4742 7.6594 5.7270 10.3955 1.5389 1.0831 11.9704 24.5784 14.8577 30.1527 39.7937 28.8221 1.3665 15.3822 11.9505 4.0039 4.2714 11.2067 6.3475 69.1447 454.0680 2.1118 2.4754 3.4826 0.0130 55.4786 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 0.17 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.49 0.00 0.00 0.34 0.00 0.00 -0.38 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.38 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 -0.43 0.00 0.00 -0.29 0.00 0.00 -0.57 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.40 0.00 0.00 -0.53 0.00 0.00 0.27 0.00 0.00 -0.46 0.00 0.00 -0.14 0.08 -0.10 0.00 0.44 -0.08 0.00 -0.08 -0.01 0.00 -0.08 0.20 0.00 0.04 0.14 0.00 0.03 0.09 0.00 -0.28 -0.03 0.00 -0.05 0.09 0.00 -0.04 0.00 0.00 -0.14 -0.21 0.00 -0.56 -0.04 0.00 -0.17 0.13 0.00 -0.08 0.01 0.00 -0.05 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