Gaussian 09 GINC-KIMIK2034 CBGUSER 000273010 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.11509999999998 0 1 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32187.inp" -scrdir="/scratch/" chk=000273010.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 000273010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 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 R20 1 1 1 2 3 3 4 4 5 5 5 6 7 7 7 9 11 11 11 12 2 8 11 9 8 12 10 12 10 18 19 13 8 9 10 13 14 15 16 17 1.3634 1.3988 1.4697 1.3642 1.3754 1.3559 1.3779 1.3742 1.3698 1.006 1.0108 1.1562 1.4414 1.4366 1.4287 1.4205 1.1068 1.1068 1.1089 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 8 10 10 10 18 8 8 9 1 1 3 2 2 7 4 4 5 1 1 1 14 14 15 3 3 4 1 1 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 11 11 9 12 12 18 19 19 9 10 10 3 7 7 7 13 13 5 7 7 14 15 16 15 16 16 4 17 17 111.3528 121.2867 127.3605 107.4823 113.639 118.7793 121.6717 120.3539 117.9744 104.9545 116.1508 138.8947 129.155 106.0538 124.7912 110.1566 123.1937 126.6497 117.7423 119.4472 122.8105 110.7337 110.7336 109.681 108.0927 108.7715 108.772 127.1925 117.182 115.6255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 6 6 13 13 9 9 5 5 -1 -2 178.3503 estimate D2E/DX2|estimate D2E/DX2 180.0063 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 8 11 2 2 11 11 2 2 2 8 8 8 1 1 12 12 8 8 12 12 10 10 18 18 19 19 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 2 2 8 8 8 8 11 11 11 11 11 11 9 9 8 8 12 12 10 10 12 12 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 9 9 3 7 3 7 14 15 16 14 15 16 7 13 1 7 4 17 5 7 3 17 4 7 4 7 1 3 1 3 2 13 2 13 4 5 4 5 -0.0034 179.9976 -179.9977 0.0021 0.0012 -179.999 -59.9637 59.9271 179.982 120.0375 -120.0718 -0.0168 0.0033 -179.9987 179.9964 -0.0034 0.0086 179.9881 -179.992 0.0039 -0.0092 -179.989 -179.9877 0.0165 -0.0097 179.9946 -0.0001 179.9998 179.9994 -0.0008 -0.002 -179.9999 179.9988 0.0008 0.0005 179.9962 179.9997 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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= 4095 NPrTT= 21612 LenC2= 3853 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00770 0.01259 0.01649 0.01668 0.01722 0.01766 0.01828 0.01854 0.01879 0.01948 0.02092 0.02092 0.02117 0.02162 0.07439 0.07507 0.07719 0.14502 0.15985 0.16000 0.16000 0.16010 0.16193 0.22278 0.23615 0.24866 0.25000 0.25000 0.25046 0.25625 0.30235 0.32751 0.32910 0.32938 0.33175 0.33813 0.36243 0.38952 0.40019 0.41485 0.44152 0.45290 0.45845 0.46850 0.48629 0.49631 0.50463 0.51019 0.51868 0.52871 1.16282 RFO step: Lambda=-2.50970522D-06. 1 2 3 0.00104626 0.00000267 0.00000000 0.00000254 0.00000007 0.00000007 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 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 2.62075 2.62846 2.76618 2.60086 2.57984 2.57737 2.59561 2.58944 2.58479 1.92488 1.92614 2.26287 2.69607 2.71778 2.71025 2.69229 2.08267 2.08267 2.08043 2.06707 1.95854 2.10710 2.21755 1.83619 1.95494 2.06937 2.13052 2.05825 2.09441 1.83400 2.02388 2.42530 2.21960 1.85772 2.20587 1.93833 2.13048 2.21438 2.05401 2.07744 2.15174 1.92272 1.92270 1.87513 1.90637 1.91840 1.91842 2.23487 2.03073 2.01758 3.07197 3.14253 -0.00002 3.14154 -3.14158 -0.00001 0.00004 -3.14158 -1.05238 1.05192 3.14137 2.08918 -2.08970 -0.00026 0.00005 -3.14158 -3.14158 0.00004 -0.00009 -3.14147 3.14155 -0.00002 0.00009 3.14147 -3.14154 0.00004 0.00001 3.14158 0.00004 -3.14157 -3.14156 0.00001 -0.00006 3.14158 3.14154 -0.00001 -0.00002 3.14159 3.14156 -0.00001 0.00043 -0.00030 -0.00011 -0.00004 -0.00006 -0.00002 -0.00018 -0.00020 0.00006 0.00002 -0.00002 -0.00107 0.00022 -0.00008 -0.00012 0.00009 0.00001 0.00001 -0.00003 -0.00006 -0.00001 -0.00014 0.00015 -0.00004 -0.00021 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00001 -0.00003 0.00000 -0.00013 0.00013 -0.00007 -0.00004 0.00010 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00026 -0.00021 -0.00005 -0.00010 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00010 -0.00002 0.00014 0.00014 0.00017 -0.00004 -0.00018 0.00000 -0.00015 -0.00004 -0.00014 -0.00021 -0.00006 -0.00001 -0.00015 0.00002 0.00002 0.00005 0.00004 0.00028 -0.00029 0.00001 -0.00055 -0.00010 0.00006 -0.00004 -0.00020 0.00024 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00034 -0.00031 -0.00002 -0.00015 -0.00001 0.00016 -0.00006 -0.00006 -0.00019 0.00011 0.00010 0.00010 -0.00001 -0.00009 0.00010 0.00047 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 -0.00074 -0.00028 -0.00001 -0.00009 -0.00003 -0.00037 -0.00045 0.00012 0.00007 -0.00005 -0.00085 0.00073 -0.00030 -0.00031 0.00029 0.00003 0.00003 -0.00009 -0.00020 -0.00019 -0.00051 0.00069 0.00011 -0.00089 -0.00026 0.00000 -0.00013 0.00013 0.00013 0.00029 -0.00041 -0.00004 0.00007 -0.00003 -0.00012 -0.00041 0.00053 -0.00022 -0.00023 0.00045 -0.00011 -0.00010 0.00009 0.00015 -0.00001 -0.00002 0.00112 -0.00113 0.00000 -0.00111 -0.00525 0.00021 0.00017 -0.00007 -0.00001 -0.00004 0.00003 0.00002 0.00007 0.00004 -0.00002 0.00003 0.00000 -0.00033 -0.00013 -0.00001 -0.00009 0.00027 -0.00038 0.00017 0.00009 -0.00028 0.00036 -0.00014 -0.00006 -0.00004 0.00004 -0.00018 -0.00012 -0.00012 -0.00006 0.00033 0.00011 0.00024 0.00003 0.00006 -0.00003 0.00015 0.00006 0.00143 -0.00085 -0.00029 0.00013 0.00005 0.00014 -0.00041 -0.00063 0.00012 -0.00007 -0.00009 -0.00099 0.00052 -0.00037 -0.00032 0.00014 0.00005 0.00005 -0.00004 -0.00016 0.00009 -0.00080 0.00070 -0.00044 -0.00100 -0.00020 -0.00004 -0.00033 0.00037 0.00010 0.00029 -0.00039 -0.00006 0.00003 0.00003 0.00021 -0.00072 0.00051 -0.00038 -0.00023 0.00061 -0.00017 -0.00016 -0.00010 0.00026 0.00009 0.00008 0.00112 -0.00122 0.00010 -0.00064 -0.00509 0.00021 0.00017 -0.00007 -0.00001 -0.00003 0.00003 -0.00001 0.00010 0.00005 -0.00005 0.00006 0.00000 -0.00032 -0.00013 0.00000 -0.00008 0.00024 -0.00035 0.00016 0.00009 -0.00026 0.00033 -0.00014 -0.00007 -0.00003 0.00004 -0.00018 -0.00012 -0.00012 -0.00006 0.00032 0.00011 0.00023 0.00003 0.00005 -0.00003 0.00014 0.00006 2.62218 2.62761 2.76588 2.60100 2.57989 2.57751 2.59520 2.58881 2.58491 1.92480 1.92605 2.26189 2.69659 2.71741 2.70994 2.69243 2.08272 2.08272 2.08039 2.06691 1.95863 2.10630 2.21825 1.83575 1.95394 2.06917 2.13048 2.05792 2.09478 1.83410 2.02417 2.42491 2.21954 1.85775 2.20590 1.93854 2.12975 2.21489 2.05363 2.07720 2.15235 1.92256 1.92255 1.87502 1.90663 1.91848 1.91850 2.23599 2.02951 2.01768 3.07132 3.13743 0.00019 -3.14147 3.14153 -0.00003 0.00000 -3.14155 -1.05239 1.05202 3.14142 2.08913 -2.08964 -0.00025 -0.00028 3.14148 -3.14159 -0.00004 0.00015 3.14137 -3.14147 0.00006 -0.00017 -3.14138 3.14151 -0.00003 -0.00003 -3.14156 -0.00014 3.14149 3.14151 -0.00004 0.00026 -3.14150 -3.14141 0.00002 0.00003 3.14156 -3.14148 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001071 0.000145 0.007294 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075395e-06 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 3 4 4 5 5 5 6 7 7 7 9 11 11 11 12 2 8 11 9 8 12 10 12 10 18 19 13 8 9 10 13 14 15 16 17 1.3868 1.3909 1.4638 1.3763 1.3652 1.3639 1.3735 1.3703 1.3678 1.0186 1.0193 1.1975 1.4267 1.4382 1.4342 1.4247 1.1021 1.1021 1.1009 1.0938 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 8 1 8 10 10 10 18 8 8 9 1 1 3 2 2 7 4 4 5 1 1 1 14 14 15 3 3 4 1 1 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 11 11 9 12 12 18 19 19 9 10 10 3 7 7 7 13 13 5 7 7 14 15 16 15 16 16 4 17 17 112.2162 120.7278 127.056 105.206 112.0099 118.5661 122.0699 117.929 120.0011 105.0805 115.9598 138.9597 127.1736 106.4393 126.3871 111.0581 122.0674 126.8746 117.686 119.0283 123.2857 110.1639 110.1629 107.4368 109.2272 109.9159 109.9171 128.0488 116.3523 115.5989 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0 A31 6 13 9 5 -1 176.0108 -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 8 11 2 2 11 11 2 2 2 8 8 8 1 1 12 12 8 8 12 12 10 10 18 18 19 19 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 2 2 8 8 8 8 11 11 11 11 11 11 9 9 8 8 12 12 10 10 12 12 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 9 9 3 7 3 7 14 15 16 14 15 16 7 13 1 7 4 17 5 7 3 17 4 7 4 7 1 3 1 3 2 13 2 13 4 5 4 -0.0012 -180.0028 180.0004 -0.0008 0.0022 -179.999 -60.297 60.2707 179.9872 119.7011 -119.7312 -0.0146 0.0027 180.0006 -179.9994 0.0021 -0.0052 180.007 -180.0023 -0.0014 0.005 -180.007 180.0032 0.0022 0.0003 -180.0006 0.0023 180.0011 180.002 0.0008 -0.0032 -180.0009 -180.0028 -0.0006 -0.0012 179.9998 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11509999999998 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.363442 0.000000 2.505642 3.618995 0.000000 4.121394 4.630494 2.445286 0.000000 4.726605 4.532433 4.227981 2.352021 0.000000 4.705086 3.524664 6.070924 5.560566 3.832283 0.000000 2.269299 2.296801 2.496400 2.423955 2.457337 3.611587 0.000000 1.398842 2.281364 1.375420 2.743052 3.722077 4.808994 1.441441 0.000000 2.199420 1.364171 3.616870 3.842580 3.259999 2.576467 1.436571 2.282586 0.000000 3.597451 3.718561 2.860030 1.377889 1.369772 4.184646 1.428746 2.436066 2.682940 0.000000 1.469718 2.469890 3.160811 5.269262 6.158993 5.989840 3.708419 2.571379 3.601791 4.963724 0.000000 3.642413 4.523500 1.355863 1.374203 3.606621 6.287842 2.742172 2.285974 4.129115 2.368590 4.489701 0.000000 3.564556 2.449629 4.959743 4.706734 3.367746 1.156204 2.553016 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-65.3237 -0.0276 0.0400 4.0490 2.0352 0.0261 3.2587 4.5679 0.0143 -0.0006 -1757.4071 -1071.4402 -80.9131 107.4022 0.1070 -102.8379 -0.0326 0.0635 -0.0451 -500.7652 -267.6467 -243.3247 -0.0308 0.0181 8.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.386839 0.000000 2.468427 3.624012 0.000000 4.099673 4.650739 2.457957 0.000000 4.722819 4.564508 4.236781 2.345921 0.000000 4.753326 3.575454 6.098036 5.572960 3.843457 0.000000 2.256836 2.320580 2.492015 2.419782 2.465989 3.642121 0.000000 1.390921 2.305794 1.365192 2.726452 3.712009 4.836946 1.426699 0.000000 2.195189 1.376318 3.606192 3.840496 3.275689 2.620584 1.438189 2.274103 0.000000 3.588373 3.747327 2.870718 1.373540 1.367813 4.201119 1.434205 2.425655 2.690137 0.000000 1.463798 2.478018 3.098935 5.230963 6.144714 6.043161 3.687698 2.555615 3.594226 4.942850 0.000000 3.607068 4.529430 1.363886 1.370272 3.595701 6.297037 2.725171 2.262640 4.112465 2.358859 4.435884 0.000000 3.565456 2.450735 4.957167 4.713437 3.393712 1.197462 2.560704 3.665383 1.424700 3.380651 4.887904 5.274388 0.000000 2.114127 2.789907 3.843191 5.905160 6.697011 6.270065 4.266181 3.260801 3.993313 5.552942 1.102102 5.149698 5.170468 0.000000 2.114112 2.789713 3.843459 5.905363 6.697081 6.269602 4.266240 3.260947 3.993238 5.553054 1.102100 5.149981 5.170340 1.797009 0.000000 2.078584 3.360086 2.645336 5.029379 6.344137 6.831205 3.991803 2.632532 4.262550 5.038202 1.100915 4.003432 5.644021 1.803679 1.803690 0.000000 4.530658 5.558339 2.093117 2.090304 4.435418 7.371285 3.818585 3.258610 5.203538 3.325175 5.153493 1.093845 6.363960 5.859657 5.859947 4.529201 0.000000 4.884376 4.429762 4.885800 3.287915 1.018600 2.967695 2.716583 4.113684 3.059229 2.094747 6.345834 4.444596 2.757332 6.828059 6.828079 6.708378 5.358019 0.000000 5.604660 5.551398 4.765860 2.503384 1.019268 4.727634 3.367032 4.478643 4.285709 2.053244 6.987919 3.868194 4.383470 7.564378 7.564481 7.081963 4.511532 1.764856 0.000000 1.0183701 0.8978456 0.4786295 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= 140 140 140 140 140 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 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= 4095 NPrTT= 21612 LenC2= 3856 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -597.906300694293 -597.844681182884 0.061619511409 -598.007184660598 -0.162503477713 -598.010411370452 -0.003226709855 -598.057410788370 -0.046999417918 -598.060260944727 -0.002850156357 -598.060527812682 -0.000266867954 -598.060562045317 -0.000034232635 -598.060566514493 -0.000004469176 -598.060514436373 0.000052078120 -598.060513878411 0.000000557961 -598.060514628375 -0.000000749963 -598.060514644545 -0.000000016170 -598.060514661660 -0.000000017115 -598.060514662638 -0.000000000978 -598.060514662700 -0.000000000063 -598.060514662713 -0.000000000013 -598.060514662720 -0.000000000007 -598.060514663 18 5.954845841512e+02 -2.847591864419e+03 9.265670406675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.74941079e-01 1.07449102e-01 3.65258710e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.019875350 -0.005909778 -0.000005499 0.020203171 0.013759796 0.000007257 0.005568015 0.014578506 -0.000009398 0.001381111 -0.000214972 -0.000010357 -0.004322545 0.004123660 0.000008864 0.081812991 -0.038334869 -0.000013023 -0.007404970 0.009775734 0.000005087 -0.003605801 -0.014310099 -0.000000313 -0.008937188 -0.006114544 -0.000000779 -0.006816209 -0.006250471 -0.000008517 -0.001901463 0.005318768 0.000000534 0.002509581 -0.006775734 0.000035307 -0.077096798 0.040195011 0.000007914 0.000482524 -0.003184460 -0.001340781 0.000482963 -0.003186880 0.001339894 0.005821919 -0.004243378 0.000000802 0.006971298 0.002571734 -0.000013370 0.011634468 0.003087413 -0.000001948 -0.006907716 -0.004885437 -0.000001673 0.081812991 0.017787315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.066207484837 -598.066232921571 -0.000025436734 -598.066228504590 0.000004416980 -598.066234106279 -0.000005601689 -598.066234242781 -0.000000136502 -598.066234296051 -0.000000053270 -598.066234304233 -0.000000008182 -598.066234304968 -0.000000000735 -598.066234305052 -0.000000000084 -598.066234305063 -0.000000000011 -598.066234305060 0.000000000003 -598.066234305 11 5.953546804211e+02 -2.846574042874e+03 9.261357640983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.109334 -14.069098 -14.048106 -14.038699 -14.022125 -14.016196 -10.023247 -10.001270 -9.991760 -9.982452 -9.972519 -9.954187 -9.953304 -1.005887 -0.930402 -0.883533 -0.858669 -0.822958 -0.804048 -0.752849 -0.689723 -0.647018 -0.624330 -0.583396 -0.546758 -0.529254 -0.486799 -0.476186 -0.464670 -0.460846 -0.428098 -0.408611 -0.406331 -0.381311 -0.375607 -0.350383 -0.327114 -0.323588 -0.321789 -0.283431 -0.272341 -0.260747 -0.257111 -0.227433 -0.221233 -0.105838 -0.066498 -0.050561 -0.044556 0.032309 0.035626 0.067488 0.082191 0.083485 0.095947 0.111394 0.119523 0.130260 0.141515 0.147574 0.154366 0.168076 0.191899 0.194287 0.206217 0.218986 0.233146 0.239142 0.243139 0.246851 0.260796 0.270720 0.271757 0.281833 0.301838 0.316392 0.335726 0.343245 0.347038 0.352418 0.374194 0.380184 0.404978 0.417794 0.422103 0.425677 0.456834 0.457622 0.464378 0.472776 0.492586 0.517770 0.522503 0.541477 0.563714 0.580513 0.583254 0.617606 0.617830 0.627689 0.636957 0.665116 0.694798 0.704415 0.717282 0.745255 0.803008 0.816459 0.829565 0.857639 0.881251 0.960186 0.966376 0.984852 0.998234 1.036676 1.047985 1.058512 1.098419 1.109731 1.112873 1.170282 1.177332 1.299176 1.332726 1.373660 1.436138 1.454608 1.514814 22.278780 22.455133 22.527395 22.535897 22.555954 22.633065 22.713467 31.415685 31.429226 31.475597 31.502948 31.520297 31.537084 22.045343 22.047627 22.045658 22.047958 22.046057 22.046078 15.956722 15.953034 15.953522 15.956466 15.947774 15.956735 15.950806 1.898413 1.840664 1.957491 2.212119 2.049648 1.973670 1.928475 1.629535 1.841890 1.699815 1.688916 1.521746 1.587867 1.679465 1.667873 1.712141 1.143691 1.634485 1.093589 1.448478 1.223783 1.231375 1.319039 1.715444 1.448435 1.816059 1.985172 1.552711 1.984550 1.586234 1.883759 1.767027 1.938834 1.750674 2.009637 1.909630 1.391105 2.079128 1.998428 1.363559 1.421906 2.203762 2.019107 1.691935 1.849178 1.695848 1.319202 0.921976 1.854522 1.517043 1.648436 1.457125 1.412008 1.475065 1.215804 1.790679 1.532906 2.436820 1.272306 1.957054 1.420878 2.044815 1.844981 1.318904 1.661024 1.436594 2.075073 2.443555 2.416804 2.531212 2.287437 1.496836 1.915671 2.361917 1.636485 2.693700 2.055637 1.985992 2.539516 3.067956 2.049416 2.687984 2.017068 2.160965 1.866170 2.391101 2.289671 2.086484 2.289792 2.049293 2.435457 2.232957 2.434583 2.513033 2.712788 3.630057 3.169716 2.714498 2.779179 2.895434 2.927047 2.916436 3.116318 2.527781 2.772894 2.939466 2.671186 2.736771 2.770708 2.761256 3.552529 3.856939 3.953823 4.094234 4.055459 4.156645 57.415485 57.398098 57.393084 57.413068 57.404897 57.401342 57.389024 80.086718 80.071436 80.055838 80.061601 80.068984 80.062574 5.953546804211D+02 PT622.600S 2018-03-13T21:14:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N C C C C C C C H H H H H H -0.147036 -0.016488 -0.038065 -0.073265 -0.614981 -0.004653 -0.082868 0.147641 0.058770 0.186826 -0.603833 -0.347439 -0.180389 0.254681 0.254685 0.266468 0.247629 0.349440 0.342876 0.00000 -14.01620 -10.02325 -10.00127 -9.99176 -9.98245 -9.97252 -9.95419 -9.95330 -1.00589 -0.93040 -0.88353 -0.85867 -0.82296 -0.80405 -0.75285 -0.68972 -0.64702 -0.62433 -0.58340 -0.54676 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15927 0.83095 0.83698 0.70797 0.91885 0.99823 1.12952 0.06160 0.12717 0.39363 1.16011 0.82987 0.91439 0.85426 0.86507 1.05177 0.88338 0.03221 0.16167 0.27245 1.15976 0.83031 0.88656 0.74973 1.00397 1.03246 0.89330 0.09464 0.09243 0.30339 1.15972 0.83038 0.88453 0.73358 0.92338 1.12046 0.89461 -0.05462 0.26365 0.31659 1.15906 0.83132 0.82161 0.74587 0.99159 0.97713 1.18432 0.18762 0.20209 0.51520 1.16046 0.82959 0.95261 0.78318 1.01177 0.84773 0.83731 0.16673 0.21242 0.23292 1.17417 0.81392 0.74607 0.44352 0.89170 0.91266 0.86528 -0.01653 -0.01985 0.25751 1.17430 0.81406 0.76993 0.23661 0.91117 0.84941 0.82885 0.02664 0.01873 0.20158 1.17421 0.81404 0.75579 0.35737 0.89645 0.85812 0.88186 -0.04024 0.00312 0.22511 1.17442 0.81402 0.77707 0.25689 0.87940 0.89481 0.76788 -0.01714 0.09247 0.16945 1.17422 0.81437 0.73752 0.70339 0.94345 0.78615 0.97304 0.17733 0.08964 0.20585 1.17449 0.81421 0.78473 0.47274 0.96166 0.84573 0.74124 0.15122 0.19962 0.20662 1.17456 0.81367 0.78669 0.28599 0.92586 0.81852 0.79476 0.14836 0.22268 0.20277 0.50820 0.23782 0.50820 0.23782 0.50406 0.22796 0.51458 0.23372 0.48660 0.16039 0.48439 0.17161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N C C C C C C C H H H H H H -0.164167 -0.025185 -0.046550 -0.072285 -0.615820 -0.034721 -0.068450 0.168724 0.074166 0.190726 -0.604952 -0.352261 -0.173857 0.253972 0.253975 0.267977 0.251704 0.353005 0.343997 0.00000 -8.34632603e-01 2.61124860e-02 4.89703637e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1214 0.0664 0.0012 2.1225 -92.9450 -59.8327 -75.3250 -6.0602 0.0060 -0.0003 -16.9107 16.2015 0.7092 -6.0602 0.0060 -0.0003 -68.5314 -4.9641 0.0354 2.7186 2.1623 0.0363 2.0467 4.2068 0.0098 -0.0052 -1772.5772 -1077.9565 -81.1014 112.2636 0.2011 -90.4307 -0.0313 0.0823 -0.0478 -505.1346 -270.0554 -242.0447 -0.0416 0.0253 9.5408 0 -598.0662343 3.475E-9 2.651E-4 -12.5727264,12.04544,0.5272864,-4.5055865,0.0044775,-0.0002245 C01 [X(C7H6N6)] -0.8346326 0.0261125 0.0004897 @ -0.000764671 -0.000204401 -0.000003044 0.000505671 0.000000415 0.000012012 -0.000214740 0.000105358 0.000005114 -0.000047688 0.000083180 0.000004285 -0.000028573 -0.000121444 0.000000675 -0.000981096 0.000434179 0.000039515 0.000048354 -0.000125750 0.000006655 -0.000008503 0.000334955 -0.000002724 -0.000232895 -0.000189347 0.000022502 -0.000034208 0.000161180 0.000004965 0.000101518 -0.000049729 -0.000000951 0.000445798 -0.000201020 -0.000020181 0.001120193 -0.000341586 -0.000073493 0.000002144 -0.000008613 0.000019504 0.000001332 -0.000008325 -0.000019727 0.000024129 0.000003329 -0.000000168 0.000040900 0.000088906 0.000007411 0.000021653 0.000010982 -0.000002293 0.000000681 0.000027730 -0.000000059 168.11509999999998 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000273010 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11509999999998 0 1 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32603.inp" -scrdir="/scratch/" chk=000273010-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 000273010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 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| 0.001107 0.000262 0.001862 0.000719 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.149283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.0173564844 142 336 142 45 45 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 0 168.11509999999998 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.386839 0.000000 2.468427 3.624012 0.000000 4.099673 4.650739 2.457958 0.000000 4.722819 4.564507 4.236782 2.345922 0.000000 4.753327 3.575454 6.098037 5.572960 3.843457 0.000000 2.256836 2.320580 2.492015 2.419782 2.465988 3.642121 0.000000 1.390921 2.305794 1.365193 2.726452 3.712008 4.836946 1.426698 0.000000 2.195189 1.376318 3.606193 3.840496 3.275688 2.620584 1.438188 2.274103 0.000000 3.588374 3.747327 2.870719 1.373540 1.367812 4.201119 1.434205 2.425655 2.690137 0.000000 1.463797 2.478019 3.098935 5.230963 6.144714 6.043161 3.687698 2.555615 3.594226 4.942850 0.000000 3.607068 4.529430 1.363887 1.370272 3.595700 6.297037 2.725171 2.262640 4.112464 2.358859 4.435883 0.000000 3.565457 2.450735 4.957167 4.713438 3.393711 1.197462 2.560705 3.665383 1.424700 3.380651 4.887904 5.274388 0.000000 2.114127 2.789908 3.843191 5.905160 6.697011 6.270065 4.266181 3.260801 3.993314 5.552942 1.102103 5.149698 5.170468 0.000000 2.114112 2.789714 3.843459 5.905364 6.697081 6.269603 4.266241 3.260948 3.993239 5.553055 1.102099 5.149981 5.170341 1.797009 0.000000 2.078584 3.360086 2.645335 5.029378 6.344137 6.831205 3.991803 2.632532 4.262550 5.038203 1.100916 4.003432 5.644022 1.803679 1.803690 0.000000 4.530658 5.558339 2.093118 2.090304 4.435418 7.371286 3.818586 3.258611 5.203538 3.325176 5.153493 1.093845 6.363961 5.859658 5.859948 4.529201 0.000000 4.884376 4.429761 4.885800 3.287915 1.018600 2.967695 2.716583 4.113683 3.059228 2.094746 6.345833 4.444595 2.757331 6.828059 6.828079 6.708378 5.358019 0.000000 5.604660 5.551397 4.765861 2.503384 1.019268 4.727635 3.367032 4.478643 4.285708 2.053243 6.987919 3.868194 4.383470 7.564378 7.564481 7.081962 4.511531 1.764856 0.000000 C7H6N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:11,13,12,9,7,10,8,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.2/rA:19NN2N2N2NN1C3C3C3C3CC3C2HHHHHH/rB:s1;;;;;;s1s3s7;s2s7;s4s5s7;s1;s3s4;s6s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.0183702 0.8978455 0.4786295 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= 4095 NPrTT= 21612 LenC2= 3856 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -597.919201825886 -597.854100540153 0.065101285732 -597.999808907115 -0.145708366962 -598.016490815837 -0.016681908722 -598.062473264732 -0.045982448896 -598.065849107580 -0.003375842847 -598.066201245587 -0.000352138007 -598.066253026190 -0.000051780604 -598.066262722137 -0.000009695947 -598.066265010769 -0.000002288632 -598.066236555794 0.000028454975 -598.066236557120 -0.000000001326 -598.066236639832 -0.000000082712 -598.066236660531 -0.000000020699 -598.066236672435 -0.000000011903 -598.066236672958 -0.000000000524 -598.066236673011 -0.000000000053 -598.066236673027 -0.000000000016 -598.066236673026 0.000000000000 -598.066236673 19 5.953547241041e+02 -2.846573959757e+03 9.261356424953e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 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= 7.28D-15 1.67D-09 XBig12= 5.08D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 2.84D+02 3.43D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.64D+00 1.57D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 1.97D-03 7.08D-03. 49 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 5.59D-07 8.75D-05. 13 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 7.12D-11 9.49D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 4.35D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.668 2.758 136.454 0.021 0.002 51.077 388.108 -7.980 282.910 0.076 0.006 77.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689S 2018-03-13T21:17:43.000+01:00 -14.10934 -14.06911 -14.04810 -14.03870 -14.02214 -14.01620 -10.02324 -10.00126 -9.99177 -9.98245 -9.97252 -9.95418 -9.95330 -1.00589 -0.93040 -0.88353 -0.85867 -0.82296 -0.80405 -0.75285 -0.68972 -0.64702 -0.62433 -0.58340 -0.54676 -0.52926 -0.48680 -0.47619 -0.46467 -0.46085 -0.42810 -0.40861 -0.40633 -0.38131 -0.37561 -0.35038 -0.32712 -0.32359 -0.32179 -0.28343 -0.27235 -0.26075 -0.25711 -0.22744 -0.22124 -0.10584 -0.06650 -0.05056 -0.04456 0.03232 0.03563 0.06749 0.08218 0.08348 0.09595 0.11139 0.11953 0.13026 0.14152 0.14758 0.15438 0.16808 0.19191 0.19428 0.20623 0.21895 0.23314 0.23921 0.24319 0.24679 0.26079 0.27074 0.27173 0.28182 0.30188 0.31641 0.33571 0.34321 0.34702 0.35240 0.37418 0.38017 0.40500 0.41779 0.42207 0.42570 0.45682 0.45757 0.46439 0.47279 0.49255 0.51777 0.52250 0.54145 0.56373 0.58054 0.58325 0.61761 0.61783 0.62768 0.63695 0.66511 0.69484 0.70442 0.71731 0.74524 0.80300 0.81646 0.82955 0.85763 0.88127 0.96018 0.96639 0.98486 0.99824 1.03668 1.04800 1.05854 1.09845 1.10971 1.11284 1.17032 1.17732 1.29914 1.33271 1.37366 1.43614 1.45463 1.51483 22.27878 22.45513 22.52741 22.53589 22.55595 22.63306 22.71347 31.41568 31.42922 31.47560 31.50294 31.52029 31.53708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N C C C C C C C H H H H H H -0.164071 -0.025179 -0.046460 -0.072278 -0.615843 -0.034734 -0.068562 0.168517 0.074118 0.190700 -0.604890 -0.352083 -0.173825 0.253948 0.253951 0.267982 0.251702 0.353000 0.344008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N C C C C C C C -0.164071 -0.025179 -0.046460 -0.072278 0.081165 -0.034734 -0.068562 0.168517 0.074118 0.190700 0.170991 -0.100381 -0.173825 0.00000 6.78137493e-01 4.87161316e-01 4.88848028e-04 1.61668117e+02 2.75770102e+00 1.36453928e+02 2.06079542e-02 2.44475465e-03 5.10773214e+01 -0.0009 -0.0009 -0.0008 4.4332 4.9072 8.5082 86.5107 100.3122 110.6387 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 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