Gaussian 09 GINC-KIMIK2027 CBGUSER 000278158 EM64L-G09RevD.01 25-Mar-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 184.11119999999994 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4330.inp" -scrdir="/scratch/" chk=000278158.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 000278158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 6 6 4 5 7 13 14 10 8 9 11 15 12 16 11 12 17 18 14 19 20 1.2198 1.2198 1.3704 1.3704 1.4404 1.3516 1.3516 1.4787 1.4086 1.4086 1.3919 1.0955 1.3919 1.0955 1.4045 1.4045 1.0974 1.0974 1.4505 1.0782 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 1 1 2 3 3 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 14 5 5 13 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 7 13 14 2 10 10 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 14 19 19 13 20 20 113.2911 123.3544 123.3545 105.2774 105.2774 124.9995 117.5002 117.5002 119.351 119.351 121.298 119.1877 120.5788 120.2336 119.1877 120.5787 120.2336 119.3857 119.3857 121.2287 119.549 120.6765 119.7745 119.549 120.6765 119.7745 108.0771 124.1452 127.7777 108.0771 124.1453 127.7776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 7 4 4 5 5 3 3 3 3 1 1 2 2 3 3 9 9 3 3 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 11 4 4 19 19 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 4 4 5 5 7 7 7 7 13 13 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 13 13 14 14 8 9 8 9 14 19 13 20 11 12 11 12 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 5 20 5 20 -0.0122 179.9841 -0.0112 179.9925 179.9021 -0.0939 -0.102 179.902 0.0291 -179.9998 0.0286 -179.9983 0.0408 -179.9584 -179.9621 0.0388 -179.9931 0.0102 0.0028 -179.9938 179.9912 -0.0058 -0.0047 179.9982 0.001 -179.9964 179.9977 0.0003 0.0027 -179.9992 179.9998 -0.0022 179.9979 -0.0047 -0.003 179.9944 -179.9998 0.0021 0.0011 -179.997 -0.0374 179.9907 179.9929 0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4198 LenP2D= 14760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.35D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.01158 0.01445 0.01602 0.01620 0.01682 0.01752 0.01832 0.01945 0.01993 0.02051 0.02065 0.02098 0.02104 0.02132 0.02132 0.09702 0.14066 0.15991 0.16000 0.16000 0.16000 0.16056 0.22000 0.22588 0.22735 0.23069 0.24948 0.25000 0.25000 0.25000 0.25000 0.27980 0.33955 0.33972 0.34035 0.34187 0.34466 0.36217 0.36279 0.37637 0.40788 0.41807 0.42277 0.44540 0.45074 0.45683 0.46991 0.47973 0.48388 0.52465 0.60080 0.72397 0.95461 RFO step: Lambda=-3.76986678D-05 EMin= 6.51203381D-03 1 2 3 0.00140669 0.00000122 0.00000000 0.00000090 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D39 D40 D41 D42 D43 D44 2.44325 2.44325 2.62092 2.62092 2.68778 2.57675 2.57675 2.80715 2.67906 2.67906 2.65491 2.06410 2.65491 2.06410 2.66800 2.66800 2.06516 2.06516 2.70056 2.05316 2.05316 2.01069 2.13625 2.13625 1.79486 1.79486 2.16595 2.05862 2.05862 2.08162 2.08162 2.11994 2.08116 2.08363 2.11839 2.08116 2.08363 2.11839 2.07512 2.07512 2.13294 2.07558 2.12088 2.08672 2.07558 2.12088 2.08672 1.91219 2.10231 2.26870 1.91218 2.10231 2.26870 0.00013 -3.14145 0.00014 -3.14147 3.14120 -0.00038 -0.00037 3.14123 -0.00034 3.14151 -0.00035 3.14151 -0.00015 3.14144 -3.14120 0.00039 -3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 0.00046 -3.14143 -3.14143 -0.00013 -0.00121 -0.00121 -0.00034 -0.00034 0.00085 0.00040 0.00040 -0.00181 -0.00009 -0.00009 0.00008 -0.00002 0.00008 -0.00002 0.00052 0.00052 -0.00007 -0.00007 -0.00004 -0.00003 -0.00003 -0.00108 0.00054 0.00054 0.00102 0.00102 -0.00009 0.00005 0.00005 0.00016 0.00016 -0.00032 0.00020 -0.00012 -0.00009 0.00020 -0.00012 -0.00009 0.00048 0.00048 -0.00096 0.00043 -0.00008 -0.00035 0.00043 -0.00008 -0.00035 -0.00048 0.00034 0.00014 -0.00048 0.00034 0.00014 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00003 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 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00153 -0.00153 -0.00097 -0.00097 0.00173 0.00016 0.00016 -0.00623 -0.00046 -0.00046 -0.00009 0.00006 -0.00009 0.00006 0.00117 0.00117 -0.00019 -0.00019 0.00051 -0.00026 -0.00026 -0.00216 0.00108 0.00108 0.00217 0.00217 -0.00039 0.00020 0.00020 0.00063 0.00063 -0.00126 0.00057 -0.00040 -0.00017 0.00057 -0.00040 -0.00017 0.00188 0.00188 -0.00375 0.00194 -0.00009 -0.00185 0.00194 -0.00009 -0.00185 -0.00109 0.00069 0.00040 -0.00109 0.00069 0.00040 -0.00041 -0.00042 -0.00044 -0.00043 0.00022 0.00021 0.00021 0.00020 0.00107 0.00023 0.00109 0.00024 0.00032 0.00031 -0.00050 -0.00052 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00144 -0.00049 -0.00049 0.00046 -0.00154 -0.00154 -0.00097 -0.00097 0.00173 0.00016 0.00016 -0.00623 -0.00046 -0.00046 -0.00009 0.00006 -0.00009 0.00006 0.00117 0.00117 -0.00019 -0.00019 0.00051 -0.00026 -0.00026 -0.00216 0.00108 0.00108 0.00217 0.00217 -0.00039 0.00020 0.00020 0.00063 0.00063 -0.00126 0.00056 -0.00040 -0.00017 0.00056 -0.00040 -0.00017 0.00187 0.00187 -0.00375 0.00194 -0.00009 -0.00185 0.00194 -0.00009 -0.00185 -0.00109 0.00069 0.00040 -0.00109 0.00069 0.00040 -0.00041 -0.00042 -0.00044 -0.00043 0.00022 0.00021 0.00021 0.00020 0.00107 0.00023 0.00109 0.00024 0.00032 0.00031 -0.00050 -0.00052 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00144 -0.00049 -0.00049 0.00046 2.44171 2.44171 2.61995 2.61995 2.68951 2.57692 2.57692 2.80092 2.67860 2.67860 2.65481 2.06416 2.65481 2.06416 2.66918 2.66918 2.06497 2.06497 2.70107 2.05290 2.05290 2.00852 2.13733 2.13733 1.79703 1.79703 2.16556 2.05881 2.05881 2.08225 2.08225 2.11868 2.08173 2.08323 2.11823 2.08173 2.08323 2.11823 2.07700 2.07700 2.12919 2.07752 2.12079 2.08487 2.07752 2.12079 2.08487 1.91109 2.10300 2.26909 1.91109 2.10300 2.26909 -0.00028 3.14132 -0.00030 3.14129 3.14142 -0.00017 -0.00017 3.14143 0.00073 -3.14144 0.00074 -3.14143 0.00017 -3.14144 3.14148 -0.00012 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00098 3.14127 3.14127 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001814 0.000392 0.006649 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884906e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 6 6 4 5 7 13 14 10 8 9 11 15 12 16 11 12 17 18 14 19 20 1.2929 1.2929 1.3869 1.3869 1.4223 1.3636 1.3636 1.4855 1.4177 1.4177 1.4049 1.0923 1.4049 1.0923 1.4118 1.4118 1.0928 1.0928 1.4291 1.0865 1.0865 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0018|-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 = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 4 5 3 3 1 1 2 3 3 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 14 5 5 13 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 7 13 14 2 10 10 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 14 19 19 13 20 20 115.2038 122.3981 122.3981 102.838 102.838 124.0999 117.95 117.95 119.2682 119.2682 121.4637 119.2418 119.3832 121.375 119.2418 119.3832 121.375 118.8959 118.8959 122.2082 118.9222 121.5177 119.5601 118.9222 121.5177 119.5601 109.5601 120.4532 129.9867 109.5601 120.4532 129.9867 -DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 D36 D37 D38 D39 D40 D41 D42 D43 5 7 4 7 4 4 5 5 3 3 3 3 1 1 2 2 3 3 9 9 3 3 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 11 4 4 19 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 4 4 5 5 7 7 7 7 13 13 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 13 13 14 14 8 9 8 9 14 19 13 20 11 12 11 12 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 5 20 5 0.0075 180.0083 0.0081 180.0072 179.9778 -0.0219 -0.0214 179.979 -0.0196 -180.0045 -0.0199 -180.0049 -0.0088 -180.0088 180.0226 0.0226 -179.9998 0.0007 -0.0001 -179.9997 179.9992 0.0001 -0.0005 -179.9996 0.0004 180.0001 179.9999 -0.0003 0.0009 -179.9997 179.9999 -0.0006 180.0 0.0002 0.0 -179.9998 -180.0006 -0.0001 -0.0006 179.9999 0.0264 180.0094 180.0094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.163991 0.000000 6.346674 6.346674 0.000000 7.352502 7.007508 1.370393 0.000000 7.007510 7.352503 1.370393 2.289339 0.000000 1.219825 1.219825 5.690506 6.544847 6.544849 0.000000 4.933505 4.933505 1.440370 2.474506 2.474506 4.250136 0.000000 4.125545 4.725870 2.459205 3.734619 2.885459 3.765494 1.408575 0.000000 4.725869 4.125543 2.459205 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7.037219 7.407583 1.386933 2.342102 0.000000 1.292911 1.292911 5.688053 6.536919 6.536919 0.000000 5.003812 5.003812 1.422314 2.461798 2.461798 4.265739 0.000000 4.179690 4.808288 2.450406 3.737459 2.859295 3.780628 1.417699 0.000000 4.808288 4.179690 2.450406 2.859295 3.737460 3.780628 1.417699 2.473434 0.000000 2.382991 2.382991 4.202572 5.082441 5.082441 1.485481 2.780258 2.426037 2.426037 0.000000 2.775293 3.653645 3.731041 4.896050 4.263953 2.495365 2.435074 1.404917 2.844023 1.411846 0.000000 3.653645 2.775293 3.731041 4.263954 4.896050 2.495365 2.435074 2.844024 1.404917 1.411846 2.472141 0.000000 8.526622 8.333006 2.150184 1.363560 2.281739 7.749054 3.523512 4.579874 4.176185 6.271398 5.881225 5.572785 0.000000 8.333006 8.526622 2.150184 2.281739 1.363560 7.749054 3.523512 4.176185 4.579874 6.271398 5.572785 5.881225 1.429073 0.000000 4.856787 5.787894 2.664705 4.050306 2.498483 4.674802 2.173130 1.092275 3.453330 3.429000 2.182830 3.935932 4.593438 3.859898 0.000000 5.787894 4.856787 2.664705 2.498483 4.050306 4.674802 2.173129 3.453330 1.092275 3.429000 3.935932 2.182830 3.859898 4.593438 4.339079 0.000000 2.428994 3.975134 4.630625 5.875744 4.936771 2.691639 3.438790 2.184790 3.936404 2.170240 1.092833 3.451180 6.764664 6.290140 2.544887 5.028489 0.000000 3.975133 2.428994 4.630625 4.936771 5.875744 2.691639 3.438790 3.936404 2.184791 2.170240 3.451180 1.092833 6.290140 6.764664 5.028489 2.544887 4.334849 0.000000 9.504303 9.158487 3.190288 2.131076 3.340504 8.664446 4.509747 5.637270 4.978982 7.202917 6.908729 6.383231 1.086486 2.284342 5.679764 4.472124 7.820153 6.993349 0.000000 9.158487 9.504303 3.190288 3.340504 2.131076 8.664446 4.509747 4.978982 5.637270 7.202917 6.383231 6.908729 2.284342 1.086486 4.472124 5.679764 6.993348 7.820153 2.825445 0.000000 2.6776064 0.3152694 0.2820589 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 4656 NPrTT= 24622 LenC2= 4194 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -676.613043194178 -676.555301719591 0.057741474588 -676.896252167538 -0.340950447948 -676.904274162134 -0.008021994596 -676.925746192559 -0.021472030425 -676.928786535848 -0.003040343289 -676.929045077518 -0.000258541670 -676.929062769170 -0.000017691652 -676.929065954519 -0.000003185349 -676.929041779728 0.000024174791 -676.929041953049 -0.000000173321 -676.929041885420 0.000000067629 -676.929041954967 -0.000000069547 -676.929041981210 -0.000000026244 -676.929041981786 -0.000000000575 -676.929041981849 -0.000000000063 -676.929041981887 -0.000000000038 -676.929041981891 -0.000000000004 -676.929041982 18 6.746275014899e+02 -3.192416375860e+03 1.034783524010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21443163e+00 -6.46048999e-06 1.01228783e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.043383124 0.087085499 -0.000037675 0.043383576 -0.087085200 -0.000004358 -0.000357788 -0.000000124 0.000006436 0.005195943 -0.026583864 0.000037826 0.005196146 0.026584266 -0.000037639 -0.071073365 -0.000000219 0.000037569 -0.017623232 -0.000000257 -0.000001407 -0.009718492 0.008320064 0.000005535 -0.009719374 -0.008319936 0.000003877 -0.009538138 0.000000008 0.000002499 0.011404147 0.008515231 -0.000003269 0.011404864 -0.008515313 0.000000833 0.001908470 0.024896959 -0.000062932 0.001908621 -0.024897653 0.000058439 -0.001206484 -0.003200138 0.000000792 -0.001206503 0.003200115 -0.000003752 -0.000579572 -0.002972155 0.000000085 -0.000579625 0.002972300 -0.000003971 -0.001090985 -0.007553209 -0.000008065 -0.001091332 0.007553624 0.000009180 0.087085499 0.021598709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.944366725276 -676.944366860982 -0.000000135706 -676.944343658939 0.000023202044 -676.944342812099 0.000000846840 -676.944343984901 -0.000001172802 -676.944343975289 0.000000009612 -676.944343983388 -0.000000008099 -676.944343986599 -0.000000003211 -676.944343986877 -0.000000000279 -676.944343986877 0.000000000000 -676.944343986903 -0.000000000026 -676.944343987 11 6.740346966137e+02 -3.178683447904e+03 1.028380714687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803464 -18.803455 -14.214284 -14.138908 -14.069810 -14.069798 -9.997776 -9.983937 -9.964855 -9.964608 -9.949772 -9.949748 -9.946151 -9.946130 -1.111431 -1.046581 -0.956554 -0.851385 -0.848472 -0.807115 -0.736697 -0.721341 -0.661788 -0.616158 -0.594133 -0.576438 -0.544008 -0.518489 -0.494213 -0.471461 -0.464831 -0.457059 -0.450680 -0.437193 -0.428799 -0.420422 -0.414517 -0.389888 -0.367604 -0.345834 -0.306204 -0.306029 -0.289520 -0.273957 -0.271918 -0.265358 -0.259929 -0.244281 -0.241652 -0.144548 -0.098195 -0.076198 -0.034879 -0.024024 0.047497 0.065959 0.074963 0.097880 0.100922 0.103077 0.111401 0.129367 0.133971 0.139702 0.149258 0.149892 0.164942 0.184628 0.202217 0.218914 0.225166 0.239607 0.253617 0.260445 0.291712 0.293949 0.301119 0.305984 0.311536 0.317468 0.320029 0.324121 0.347879 0.351851 0.356547 0.358599 0.369562 0.375961 0.388001 0.399892 0.420602 0.423760 0.429719 0.445698 0.457052 0.485201 0.498161 0.509753 0.521074 0.532604 0.532765 0.569352 0.581313 0.585215 0.588218 0.611043 0.619146 0.628893 0.630464 0.673541 0.675248 0.711086 0.733474 0.786167 0.814705 0.834188 0.843665 0.878816 0.889711 0.893273 0.931120 0.964962 0.975885 1.018929 1.047827 1.067815 1.084167 1.166601 1.188002 1.236943 1.283164 1.308429 1.344746 1.432480 1.454632 1.490737 1.537424 1.745271 22.222681 22.338186 22.511534 22.537151 22.562680 22.585088 22.680437 22.733668 31.332068 31.386730 31.450757 31.473356 41.443700 41.553228 29.115969 29.117774 22.046957 22.043931 22.046577 22.048378 15.955914 15.954638 15.955695 15.953771 15.952995 15.955563 15.953207 15.955451 2.495243 1.938576 2.818132 2.205199 1.662306 1.781429 1.925547 1.644982 1.957889 1.572584 2.030736 1.664516 1.589128 1.633547 2.281714 1.692740 1.722651 1.341047 1.440122 2.068120 1.326561 1.640407 1.296874 1.681170 1.092199 1.406631 1.331044 1.974748 1.628834 2.005540 1.993468 1.633037 2.385834 1.510809 2.587164 2.368546 2.122229 1.411211 2.051685 1.716723 2.428194 2.896372 1.934924 2.095817 1.845821 1.657578 1.458600 1.244227 1.858449 1.843617 2.092340 1.558496 2.452580 1.186629 2.456554 1.461597 1.432281 1.273277 2.510065 1.291346 1.500315 1.799119 1.322409 1.444055 1.386926 1.511902 1.341016 1.395333 1.914359 1.458135 2.001501 1.562754 2.619666 1.486267 2.408580 2.673119 2.774750 1.805447 2.235047 3.121171 1.519808 2.263805 2.013207 2.776051 1.857465 2.596833 2.016940 2.053272 2.083585 2.067306 3.386902 2.898568 2.006354 2.338519 2.095527 2.631064 2.505375 2.253855 2.295188 2.723283 2.228801 2.479464 2.404436 2.857128 2.842440 2.429695 2.847815 2.507511 2.679476 3.067624 2.924093 2.785341 2.826062 2.995636 2.610893 2.870222 3.641926 2.661075 3.928536 3.129015 3.952306 3.775693 4.863561 5.360065 57.410828 57.411289 57.411886 57.406625 57.391173 57.393761 57.398385 57.383271 80.072857 80.091477 80.045913 80.069336 105.851987 105.838372 6.740346966137D+02 PT652.700S 2018-03-25T18:23:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C H H H H H H -0.183520 -0.183520 -0.204973 -0.036172 -0.036172 0.035329 0.485020 -0.350219 -0.350218 0.364369 -0.340890 -0.340890 -0.283992 -0.283992 0.291675 0.291675 0.287175 0.287175 0.276070 0.276070 0.00000 -14.06980 -9.99778 -9.98394 -9.96486 -9.96461 -9.94977 -9.94975 -9.94615 -9.94613 -1.11143 -1.04658 -0.95655 -0.85138 -0.84847 -0.80712 -0.73670 -0.72134 -0.66179 -0.61616 -0.59413 -0.57644 -0.54401 -0.51849 -0.49421 -0.47146 -0.46483 -0.45706 -0.45068 -0.43719 -0.42880 -0.42042 -0.41452 -0.38989 -0.36760 -0.34583 -0.30620 -0.30603 -0.28952 -0.27396 -0.27192 -0.26536 -0.25993 -0.24428 -0.24165 -0.14455 -0.09820 -0.07620 -0.03488 -0.02402 0.04750 0.06596 0.07496 0.09788 0.10092 0.10308 0.11140 0.12937 0.13397 0.13970 0.14926 0.14989 0.16494 0.18463 0.20222 0.21891 0.22517 0.23961 0.25362 0.26045 0.29171 0.29395 0.30112 0.30598 0.31154 0.31747 0.32003 0.32412 0.34788 0.35185 0.35655 0.35860 0.36956 0.37596 0.38800 0.39989 0.42060 0.42376 0.42972 0.44570 0.45705 0.48520 0.49816 0.50975 0.52107 0.53260 0.53276 0.56935 0.58131 0.58522 0.58822 0.61104 0.61915 0.62889 0.63046 0.67354 0.67525 0.71109 0.73347 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13277 0.85882 0.99170 0.92987 1.26951 0.97512 1.03977 0.39758 0.24035 0.37182 1.13277 0.85882 0.99170 0.92987 1.26950 0.97513 1.03977 0.39758 0.24035 0.37182 1.15938 0.83072 0.85004 0.74303 0.99316 0.90379 1.12078 0.10844 0.10648 0.39972 1.16009 0.82997 0.91598 0.82935 0.92742 1.00170 0.88704 0.00652 0.18910 0.28802 1.16009 0.82997 0.91598 0.82935 0.92742 1.00171 0.88704 0.00652 0.18910 0.28802 1.15967 0.83046 0.89476 0.64899 1.00439 0.94087 0.96051 0.17836 0.04674 0.31371 1.17439 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0.290319 0.290320 0.273985 0.273985 0.00000 -2.48550528e+00 -7.90196783e-06 1.22192721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3175 0.0000 0.0031 6.3175 -87.6729 -77.9004 -81.4018 0.0000 0.0064 -0.0033 -5.3479 4.4246 0.9233 0.0000 0.0064 -0.0033 -228.1514 -0.0003 0.0165 -2.6949 -0.0008 0.1207 10.4648 -0.0001 0.0114 0.0013 -3934.0754 -526.2112 -80.9523 -0.0054 0.8668 -0.0057 0.0683 0.7841 0.1149 -765.7983 -675.1159 -114.2809 0.0681 0.2686 -0.0018 0 -676.944344 2.992E-9 6.5E-4 -3.9760066,3.2895852,0.6864213,-0.0000286,0.0047263,-0.002441 C01 [X(C8H6N4O2)] -2.4855053 -0.0000079 0.0012219 @ -0.000516848 -0.001092003 0.000024979 -0.000516856 0.001092026 0.000024993 0.000488804 -0.000000006 -0.000000421 -0.000050634 0.001362904 -0.000033394 -0.000050604 -0.001362891 0.000034284 -0.000779991 -0.000000034 -0.000070321 0.000419435 0.000000001 -0.000000394 0.000137583 -0.000113322 0.000000690 0.000137602 0.000113315 -0.000003587 0.003776021 0.000000022 0.000016069 -0.000976558 0.000099990 0.000003695 -0.000976577 -0.000099989 0.000003679 -0.000575295 -0.000588896 0.000051021 -0.000575329 0.000588892 -0.000050577 0.000000490 -0.000027326 -0.000000023 0.000000491 0.000027326 -0.000000343 0.000073086 -0.000132178 0.000000049 0.000073080 0.000132175 -0.000000263 -0.000043951 0.000094071 0.000003568 -0.000043949 -0.000094079 -0.000003704 184.11119999999994 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278158 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.11119999999994 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4752.inp" -scrdir="/scratch/" chk=000278158-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 000278158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 2 0 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 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| 0.003776 0.000650 0.008852 0.001988 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.437454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.3236685896 152 360 152 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.284203 0.000000 6.396825 6.396825 0.000000 7.407583 7.037219 1.386933 0.000000 7.037219 7.407584 1.386934 2.342102 0.000000 1.292911 1.292911 5.688053 6.536919 6.536919 0.000000 5.003812 5.003812 1.422314 2.461799 2.461799 4.265739 0.000000 4.179690 4.808288 2.450405 3.737459 2.859295 3.780629 1.417699 0.000000 4.808288 4.179690 2.450406 2.859295 3.737460 3.780629 1.417699 2.473434 0.000000 2.382990 2.382991 4.202572 5.082441 5.082441 1.485481 2.780258 2.426038 2.426038 0.000000 2.775293 3.653646 3.731041 4.896050 4.263953 2.495365 2.435074 1.404917 2.844024 1.411846 0.000000 3.653645 2.775293 3.731042 4.263954 4.896051 2.495366 2.435075 2.844024 1.404917 1.411847 2.472141 0.000000 8.526621 8.333006 2.150184 1.363560 2.281739 7.749054 3.523512 4.579873 4.176185 6.271397 5.881224 5.572785 0.000000 8.333006 8.526622 2.150184 2.281738 1.363560 7.749054 3.523512 4.176185 4.579874 6.271398 5.572785 5.881225 1.429073 0.000000 4.856787 5.787894 2.664705 4.050306 2.498483 4.674802 2.173129 1.092275 3.453330 3.428999 2.182830 3.935933 4.593438 3.859898 0.000000 5.787895 4.856788 2.664705 2.498483 4.050307 4.674803 2.173130 3.453331 1.092275 3.429000 3.935933 2.182831 3.859898 4.593438 4.339079 0.000000 2.428994 3.975134 4.630626 5.875744 4.936771 2.691639 3.438790 2.184791 3.936404 2.170240 1.092833 3.451180 6.764664 6.290141 2.544887 5.028490 0.000000 3.975134 2.428994 4.630625 4.936771 5.875744 2.691640 3.438790 3.936404 2.184791 2.170241 3.451180 1.092833 6.290140 6.764664 5.028489 2.544887 4.334850 0.000000 9.504303 9.158488 3.190288 2.131076 3.340504 8.664446 4.509747 5.637269 4.978982 7.202917 6.908729 6.383232 1.086486 2.284342 5.679764 4.472124 7.820154 6.993349 0.000000 9.158487 9.504304 3.190288 3.340504 2.131076 8.664446 4.509747 4.978981 5.637270 7.202917 6.383231 6.908730 2.284343 1.086486 4.472123 5.679764 6.993348 7.820154 2.825446 0.000000 C8H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,11,12,13,14,7,10,4,5,3,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:20O1O1NN2N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s2;s3;s7;s7;s6;s8s10;s9s10;s4;s5s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.6776060 0.3152694 0.2820589 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= 4656 NPrTT= 24622 LenC2= 4194 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -676.609669222001 -676.720582712856 -0.110913490855 -676.911227603309 -0.190644890453 -676.921266874707 -0.010039271399 -676.941396990741 -0.020130116034 -676.943953059472 -0.002556068731 -676.944348637274 -0.000395577802 -676.944361333044 -0.000012695770 -676.944366716695 -0.000005383651 -676.944343647390 0.000023069306 -676.944339629015 0.000004018375 -676.944343873679 -0.000004244665 -676.944343943497 -0.000000069817 -676.944343982181 -0.000000038684 -676.944343984828 -0.000000002647 -676.944343984959 -0.000000000131 -676.944343984983 -0.000000000024 -676.944343984997 -0.000000000014 -676.944343985 18 6.740346945262e+02 -3.178683400992e+03 1.028380693891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 8.19D+02 2.47D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 5.86D+02 5.16D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 1.11D+00 1.70D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.46D-03 5.94D-03. 57 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 4.77D-07 1.01D-04. 18 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 4.55D-11 1.22D-06. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 2.15D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.246 0.000 121.624 0.000 -0.001 45.171 469.505 0.000 338.934 0.003 -0.001 66.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.500S 2018-03-25T18:26:21.000+02:00 -18.80346 -18.80345 -14.21428 -14.13891 -14.06981 -14.06980 -9.99778 -9.98394 -9.96486 -9.96461 -9.94977 -9.94975 -9.94615 -9.94613 -1.11143 -1.04658 -0.95655 -0.85138 -0.84847 -0.80712 -0.73670 -0.72134 -0.66179 -0.61616 -0.59413 -0.57644 -0.54401 -0.51849 -0.49421 -0.47146 -0.46483 -0.45706 -0.45068 -0.43719 -0.42880 -0.42042 -0.41452 -0.38989 -0.36760 -0.34583 -0.30620 -0.30603 -0.28952 -0.27396 -0.27192 -0.26536 -0.25993 -0.24428 -0.24165 -0.14455 -0.09820 -0.07620 -0.03488 -0.02402 0.04750 0.06596 0.07496 0.09788 0.10092 0.10308 0.11140 0.12937 0.13397 0.13970 0.14926 0.14989 0.16494 0.18463 0.20222 0.21891 0.22517 0.23961 0.25362 0.26045 0.29171 0.29395 0.30112 0.30598 0.31154 0.31747 0.32003 0.32412 0.34788 0.35185 0.35655 0.35860 0.36956 0.37596 0.38800 0.39989 0.42060 0.42376 0.42972 0.44570 0.45705 0.48520 0.49816 0.50975 0.52107 0.53260 0.53276 0.56935 0.58131 0.58522 0.58822 0.61104 0.61915 0.62889 0.63046 0.67354 0.67525 0.71109 0.73347 0.78617 0.81471 0.83419 0.84367 0.87882 0.88971 0.89327 0.93112 0.96496 0.97589 1.01893 1.04783 1.06781 1.08417 1.16660 1.18800 1.23694 1.28316 1.30843 1.34475 1.43248 1.45463 1.49074 1.53742 1.74527 22.22268 22.33819 22.51153 22.53715 22.56268 22.58509 22.68044 22.73367 31.33207 31.38673 31.45076 31.47336 41.44370 41.55323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C H H H H H H -0.207322 -0.207322 -0.215548 -0.035194 -0.035194 0.021528 0.473726 -0.345239 -0.345239 0.400468 -0.339120 -0.339120 -0.270134 -0.270134 0.292618 0.292618 0.290319 0.290320 0.273985 0.273985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N C C C C C C C C -0.207322 -0.207322 -0.215548 -0.035194 -0.035194 0.021528 0.473726 -0.052621 -0.052621 0.400468 -0.048801 -0.048801 0.003851 0.003851 0.00000 2.48550323e+00 -5.59224330e-07 2.06158513e-04 2.37246046e+02 -6.50167694e-06 1.21624002e+02 4.01966553e-04 -1.34858473e-03 4.51711075e+01 -6.1593 -4.3373 -0.0007 -0.0005 0.0006 22.4290 61.1124 62.7631 82.5631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.1066 62.7433 82.5281 128.2803 168.6542 246.5140 269.9331 317.8748 416.4930 445.5696 495.9219 502.7517 516.0499 622.3230 643.9856 651.1593 667.3944 696.6316 740.0442 788.4976 818.6023 853.6850 873.5186 879.3879 891.6709 942.2012 998.6086 999.0666 1005.0312 1045.9001 1051.6903 1067.6355 1090.6339 1117.0472 1172.6543 1194.1321 1212.0173 1237.5181 1293.8720 1360.1189 1363.6550 1379.7717 1401.9792 1423.1706 1439.1894 1492.9310 1603.2638 1610.7705 3178.8741 3179.1474 3194.4003 3197.3782 3244.7204 3266.6521 9.7537 6.9304 5.3424 6.9700 6.7786 6.9550 11.5826 6.6844 2.9722 7.5042 7.6705 3.4560 6.0788 7.1361 3.3689 12.0210 4.7851 8.6419 4.6729 9.2325 1.1832 1.2410 1.4161 1.5989 5.6020 7.6325 3.5895 1.3322 1.3537 2.8208 4.4495 2.0038 3.1136 1.2798 1.3429 1.6724 5.3988 6.7885 1.2770 9.2721 4.1095 3.0961 6.3287 5.1422 4.0709 3.1375 8.5779 6.3284 1.0894 1.0892 1.0967 1.0977 1.0935 1.1065 0.0215 0.0161 0.0214 0.0676 0.1136 0.2490 0.4972 0.3979 0.3038 0.8778 1.1115 0.5147 0.9538 1.6283 0.8232 3.0031 1.2558 2.4710 1.5078 3.3820 0.4672 0.5329 0.6366 0.7285 2.6242 3.9921 2.1090 0.7834 0.8056 1.8181 2.8996 1.3457 2.1821 0.9409 1.0880 1.4051 4.6727 6.1253 1.2595 10.1061 4.5025 3.4728 7.3291 6.1364 4.9679 4.1202 12.9909 9.6741 6.4858 6.4860 6.5933 6.6120 6.7830 6.9568 0.0000 0.2299 0.0000 0.1709 9.9525 4.8709 0.5290 1.1882 0.0000 4.9509 13.7510 5.3457 0.0052 0.1455 0.0000 2.8004 25.8073 0.7882 3.2237 41.0966 60.0514 0.0000 0.0001 89.6632 89.2592 12.8674 1.4771 0.0348 0.0000 3.7000 13.7529 11.4518 32.8638 11.4258 87.0244 7.5805 453.3450 3.1929 0.0006 98.5766 0.1877 122.0566 8.0878 14.9976 22.0417 92.6639 2.7839 164.1981 1.1248 0.1156 1.2982 1.1299 0.0765 0.1652 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 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