Gaussian 09 GINC-KIMIK2071 CBGUSER 000270702 EM64L-G09RevD.01 16-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 116.0803 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6180.inp" -scrdir="/scratch/" chk=000270702.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 000270702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 7 7 7 8 8 9 4 6 13 5 8 6 9 16 17 6 7 10 11 12 9 14 15 1.4308 1.4372 1.0437 1.3551 1.3585 1.366 1.3559 1.0246 1.0275 1.4362 1.4905 1.1007 1.1057 1.0976 1.4089 1.0946 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 6 5 6 1 1 16 2 2 6 1 1 3 5 5 5 10 10 11 2 2 9 3 3 8 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 13 13 8 9 16 17 17 6 7 7 3 5 5 10 11 12 11 12 12 9 14 14 8 15 15 117.5382 107.1213 111.5269 118.6857 117.9375 113.2638 107.68 106.7329 119.9233 117.0425 123.0237 115.7529 122.9368 121.0046 111.4131 111.1611 111.9921 106.7237 109.0788 106.2016 121.3154 116.5576 122.1266 121.1197 116.6229 122.2552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 4 4 13 13 8 8 5 5 9 9 6 6 2 2 7 7 2 2 2 6 6 6 2 2 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 5 5 8 8 6 6 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 16 17 16 17 3 5 3 5 6 7 9 14 1 5 8 15 1 3 1 3 10 11 12 10 11 12 3 15 3 15 18.4889 -99.2838 -107.9263 134.301 -126.5938 59.7059 -2.3593 -176.0596 -0.6303 178.2308 0.1241 -179.6533 -172.9743 0.8578 -1.3735 179.1576 173.5261 0.1472 -5.264 -178.6429 -133.6855 -14.788 103.8325 45.1372 164.0348 -77.3448 0.9185 -179.6429 -179.3166 0.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 12774 LenC2= 2419 LenP2D= 9003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.80D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00643 0.00939 0.01366 0.01558 0.01674 0.01969 0.02065 0.02219 0.02314 0.03501 0.03783 0.07124 0.07605 0.14804 0.15759 0.15969 0.15996 0.16008 0.16064 0.16196 0.17372 0.22349 0.22699 0.23961 0.24983 0.25618 0.32351 0.33114 0.33404 0.33943 0.34196 0.34281 0.34290 0.38678 0.40633 0.42223 0.43217 0.43691 0.44899 0.48796 0.50832 0.51706 0.53274 0.54684 RFO step: Lambda=-2.61254578D-07. 1 2 0.00091710 0.00000088 0.00000201 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.66229 2.64791 1.93625 2.57757 2.58568 2.59368 2.57115 1.93817 1.93094 2.72901 2.86209 2.09024 2.08170 2.08868 2.66705 2.06677 2.06930 2.19755 2.01004 1.98032 2.07698 2.05402 2.01002 1.99812 2.00471 2.08299 2.02893 2.16955 1.97926 2.18644 2.11667 1.94415 1.88192 1.97202 1.89665 1.87987 1.88734 2.11060 2.04156 2.13063 2.12089 2.03590 2.12639 0.87073 -1.51018 -1.78316 2.11912 -2.64881 0.53593 0.01214 -3.08630 -0.04099 3.04051 -0.03662 3.13448 3.12850 -0.05431 -0.02483 3.12092 -3.09863 0.08931 0.10821 -2.98704 -2.20859 -0.12903 1.95571 0.86959 2.94915 -1.24929 0.07290 -3.07308 -3.09974 0.03748 -0.00001 -0.00007 0.00002 -0.00003 0.00011 0.00008 0.00007 -0.00007 -0.00006 0.00000 0.00008 0.00000 -0.00002 -0.00003 -0.00009 -0.00001 0.00000 -0.00008 -0.00002 0.00010 -0.00005 -0.00006 -0.00002 -0.00009 0.00007 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00021 -0.00003 0.00004 0.00003 0.00006 -0.00002 0.00007 0.00001 -0.00010 -0.00002 0.00006 0.00002 -0.00006 0.00004 -0.00006 0.00001 -0.00002 -0.00039 -0.00056 0.00012 -0.00020 -0.00016 -0.00032 -0.00066 0.00017 0.00010 0.00005 -0.00015 0.00006 -0.00017 0.00009 -0.00022 -0.00004 -0.00001 0.00034 -0.00015 0.00010 0.00010 0.00000 -0.00011 0.00005 0.00001 -0.00006 -0.00123 -0.00038 0.00071 0.00156 0.00220 0.00246 0.00012 0.00038 0.00023 0.00033 -0.00034 -0.00016 0.00077 0.00051 -0.00061 0.00032 -0.00060 -0.00032 -0.00071 -0.00043 -0.00076 -0.00051 -0.00041 -0.00065 -0.00039 -0.00030 0.00055 -0.00044 0.00036 -0.00063 -0.00020 -0.00016 -0.00002 -0.00005 0.00014 0.00022 0.00005 -0.00015 -0.00004 0.00005 0.00019 0.00002 -0.00003 -0.00015 -0.00015 -0.00003 0.00003 0.00035 0.00038 0.00033 0.00000 -0.00006 0.00027 0.00029 0.00024 0.00007 -0.00028 0.00022 -0.00015 0.00028 -0.00012 -0.00025 -0.00013 0.00018 -0.00017 0.00004 0.00034 -0.00008 -0.00010 0.00017 0.00010 -0.00014 0.00004 0.00210 0.00107 -0.00051 -0.00154 -0.00257 -0.00309 0.00001 -0.00051 -0.00002 0.00030 -0.00080 -0.00058 -0.00073 -0.00023 -0.00060 0.00044 0.00110 0.00055 0.00077 0.00022 0.00269 0.00226 0.00270 0.00302 0.00259 0.00303 0.00115 0.00006 0.00092 -0.00018 0.00001 -0.00019 0.00001 -0.00003 0.00019 0.00020 0.00012 -0.00014 -0.00014 0.00003 0.00025 0.00004 -0.00009 -0.00011 -0.00021 -0.00002 0.00001 -0.00004 -0.00018 0.00045 -0.00021 -0.00021 -0.00005 -0.00037 0.00041 0.00017 -0.00023 0.00008 -0.00009 0.00012 -0.00002 -0.00047 -0.00016 0.00017 0.00017 -0.00011 0.00044 0.00003 -0.00010 0.00007 0.00016 -0.00014 -0.00003 0.00086 0.00069 0.00020 0.00002 -0.00037 -0.00063 0.00013 -0.00013 0.00021 0.00063 -0.00114 -0.00074 0.00003 0.00028 -0.00122 0.00076 0.00050 0.00023 0.00006 -0.00022 0.00193 0.00175 0.00229 0.00237 0.00220 0.00273 0.00170 -0.00038 0.00128 -0.00080 2.66230 2.64773 1.93626 2.57754 2.58587 2.59388 2.57128 1.93802 1.93080 2.72904 2.86234 2.09028 2.08162 2.08856 2.66684 2.06676 2.06931 2.19751 2.00985 1.98077 2.07677 2.05381 2.00997 1.99775 2.00512 2.08316 2.02871 2.16963 1.97917 2.18656 2.11665 1.94368 1.88176 1.97220 1.89682 1.87976 1.88778 2.11063 2.04145 2.13070 2.12104 2.03576 2.12636 0.87159 -1.50949 -1.78296 2.11914 -2.64919 0.53530 0.01227 -3.08642 -0.04078 3.04114 -0.03777 3.13374 3.12854 -0.05403 -0.02605 3.12168 -3.09812 0.08954 0.10827 -2.98725 -2.20667 -0.12727 1.95800 0.87196 2.95135 -1.24656 0.07460 -3.07345 -3.09846 0.03667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000040 0.003413 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.455377e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 7 7 7 8 8 9 4 6 13 5 8 6 9 16 17 6 7 10 11 12 9 14 15 1.4088 1.4012 1.0246 1.364 1.3683 1.3725 1.3606 1.0256 1.0218 1.4441 1.5146 1.1061 1.1016 1.1053 1.4113 1.0937 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 4 4 6 5 6 1 1 16 2 2 6 1 1 3 5 5 5 10 10 11 2 2 9 3 3 8 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 13 13 8 9 16 17 17 6 7 7 3 5 5 10 11 12 11 12 12 9 14 14 8 15 15 125.9105 115.1665 113.4638 119.0021 117.6868 115.1656 114.4837 114.8613 119.3467 116.2494 124.306 113.4031 125.2737 121.2765 111.3914 107.8261 112.9886 108.6701 107.7087 108.1367 120.9287 116.9725 122.0762 121.5179 116.6484 121.8333 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 13 4 4 13 13 8 8 5 5 9 9 6 6 2 2 7 7 2 2 2 6 6 6 2 2 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 8 8 8 4 4 4 4 6 6 6 6 5 5 8 8 6 6 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 16 17 16 17 3 5 3 5 6 7 9 14 1 5 8 15 1 3 1 3 10 11 12 10 11 12 3 15 3 49.8891 -86.5267 -102.1678 121.4164 -151.7658 30.7068 0.6957 -176.8317 -2.3488 174.2084 -2.0984 179.5925 179.2501 -3.1117 -1.4228 178.8156 -177.5383 5.1169 6.2002 -171.1446 -126.5432 -7.3926 112.0541 49.8236 168.9741 -71.5792 4.1766 -176.0743 -177.6019 -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 = 0.0001|-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 0 116.0803 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.744688 0.000000 2.374323 2.815822 0.000000 1.430841 4.429449 3.497501 0.000000 2.524487 1.355088 2.439200 3.132441 0.000000 1.437224 2.416762 1.365953 2.452440 1.436233 0.000000 3.032368 2.427819 3.817452 3.138005 1.490471 2.572457 0.000000 4.156143 1.358538 2.407930 5.051308 2.334354 2.724192 3.681549 0.000000 3.617026 2.412505 1.355932 4.673602 2.741292 2.332351 4.231166 1.408878 0.000000 2.823369 3.241491 4.122674 2.960285 2.151947 2.813378 1.100678 4.388477 4.743244 0.000000 4.085396 2.528233 4.580027 4.237106 2.152663 3.470229 1.105713 3.877831 4.726132 1.770456 0.000000 3.299921 3.068862 4.278737 2.931585 2.156697 3.025527 1.097559 4.276107 4.770524 1.790497 1.761948 0.000000 1.043740 4.475512 2.428016 2.004000 3.390668 2.062979 4.062502 4.619999 3.778391 3.837719 5.101716 4.308667 0.000000 5.250249 2.091318 3.406540 6.124237 3.307833 3.818706 4.518908 1.094636 2.196232 5.281514 4.504460 5.101286 5.694705 0.000000 4.461460 3.412291 2.090430 5.549275 3.836712 3.311030 5.326540 2.198276 1.095482 5.814987 5.799436 5.848443 4.416874 2.575647 0.000000 2.062844 4.175519 3.539420 1.024645 3.003592 2.546546 3.039852 4.814941 4.557126 3.203316 4.094175 2.568130 2.655326 5.834458 5.443405 0.000000 1.999014 4.623907 4.188485 1.027500 3.280765 2.963184 2.825172 5.459156 5.281874 2.406149 3.852550 2.601232 2.742367 6.509114 6.236043 1.646782 0.000000 2.8167999 1.4731733 1.0082429 -9.96114 -9.94841 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0.21649 0.05239 0.01207 -0.55672 -0.56565 -0.86570 -0.12722 1.42856 -0.48184 -0.46628 -1.17156 0.25657 -0.56495 -0.29218 0.53720 -0.81551 -2.32732 1.68909 1.34260 1.29718 0.35445 0.65827 0.84354 0.58341 -1.01719 0.02756 -0.05353 0.07257 -1.20321 -0.70495 0.53039 0.24041 -1.17348 -1.06822 -0.61963 -0.40409 -0.04104 -0.16166 0.86803 0.71079 1.82100 -1.63512 1.36524 2.29353 -1.61870 0.64747 -2.23678 -1.47614 -0.09201 -0.00305 0.01012 -0.01371 0.04284 -0.05428 -0.06868 0.03481 -0.07717 -0.00012 0.00005 0.00000 -0.00003 -0.00029 -0.00010 -0.00006 -0.00003 -0.00010 0.04772 -0.05221 -0.02742 0.08518 0.07831 -0.04861 0.04699 -0.03277 -0.15290 0.01965 -0.16853 -0.03441 -0.08374 0.03850 -0.01632 -0.01778 0.00666 -0.01848 -0.04061 -0.06525 0.01605 0.09550 0.02919 -0.02446 0.01011 -0.02895 -0.06951 -0.00016 0.01313 0.04749 0.07381 -0.04555 0.00457 0.02714 0.04110 0.02705 -0.05641 -0.06855 -0.02429 0.02508 0.04489 0.02780 0.02328 0.04160 -0.01528 0.08489 -0.04487 -0.02131 -0.05080 0.05391 -0.00505 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-0.75823 -0.21542 -0.04182 0.18159 -0.83783 0.37021 0.24801 0.27856 0.21905 0.20363 -0.69350 -0.30190 -0.30212 1.55005 -1.20130 0.65083 -0.22095 -0.10366 0.33659 0.41841 -0.01380 0.20735 -0.07859 -0.18221 0.30068 -0.17569 -0.01788 -0.01062 0.01477 0.00334 -0.01155 -0.07987 0.04783 -0.03007 -0.01676 -0.00012 0.00005 0.00000 0.00001 -0.00020 0.00001 0.00000 0.00002 -0.00011 0.04476 -0.05166 -0.02732 0.08837 0.07937 -0.04139 0.02913 -0.02679 0.00743 -0.01770 0.23000 -0.04587 -0.04730 -0.04591 0.05932 0.02085 0.03689 0.01907 0.05905 0.06669 0.01132 0.00323 -0.05024 0.07977 -0.01219 0.00954 -0.06814 -0.05349 0.02774 -0.03826 0.02736 0.06632 0.07983 0.04741 -0.02361 -0.00023 -0.02770 0.03731 -0.00112 0.00694 0.02078 -0.06412 0.00557 -0.05933 -0.07750 0.08579 -0.00238 0.00994 0.04692 -0.02811 0.06230 -0.04445 0.03201 0.00524 -0.02992 0.04584 0.09671 0.08318 0.13221 -0.11514 0.13696 -0.02605 0.15082 -0.11432 0.05280 0.02721 0.03312 0.06796 -0.15610 -0.00831 0.00826 0.09227 0.23247 -0.01480 -0.55404 0.45565 -0.26147 -0.88864 -0.20915 -0.23868 0.12885 0.06141 0.23658 -0.08329 -0.02116 0.64587 0.24986 -0.15943 0.00664 -0.00452 -0.00315 0.00039 -0.00726 -0.00588 0.00782 -0.00596 -0.00321 0.00006 0.00175 0.00000 -0.00045 0.00044 0.00038 0.00025 -0.00019 -0.00001 -0.00499 0.00525 -0.00046 0.01825 0.01711 -0.00400 0.00012 -0.01713 0.01877 -0.01046 0.14434 -0.04217 -0.03985 -0.04082 0.03800 0.02668 0.04027 -0.00406 0.05756 0.07387 0.02193 -0.03937 -0.05798 0.05950 -0.01449 -0.01268 -0.79377 -0.72390 0.18286 -0.46277 -0.07756 0.81981 0.77252 0.29427 -0.32819 -0.10508 -0.14925 0.41095 0.08262 0.03311 0.01492 -0.55668 -0.01618 -0.34652 -0.46875 0.65780 -0.09776 -0.07828 0.27025 0.02622 0.34441 -0.25253 -0.04845 0.21782 -0.27895 0.08418 0.28338 0.15890 0.39257 -0.35683 0.49711 0.06665 0.48957 -0.03708 0.39507 0.82570 -0.31910 0.11799 -0.04788 0.09114 0.07570 -0.15180 -0.22925 0.52074 1.25420 -0.99046 -0.05455 1.57046 0.20710 0.30207 -0.40029 -0.30360 0.22505 0.12441 0.42181 -0.31166 -0.14183 -0.07996 -0.01992 0.01345 0.01096 0.01024 -0.00590 -0.08129 0.04404 0.02745 -0.01242 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15941 0.83088 0.84313 0.78231 0.89361 1.08506 1.03842 0.10481 0.30131 0.30634 1.15979 0.83028 0.89359 0.74180 1.00127 1.08430 0.83472 0.02532 0.15520 0.28124 1.15974 0.83036 0.88745 0.73810 1.00953 1.05427 0.86712 0.03095 0.15463 0.29516 1.15949 0.83090 0.86047 0.77881 1.09644 1.03159 0.89111 0.44814 0.27655 0.14574 1.17439 0.81415 0.77136 0.31374 0.86474 0.91068 0.79225 0.02169 -0.00621 0.20534 1.17441 0.81411 0.77219 0.34216 0.84995 0.88833 0.81000 -0.01105 0.11340 0.21969 1.17416 0.81430 0.72533 0.70585 0.94266 0.88288 0.92486 0.26879 0.16516 0.19551 1.17438 0.81427 0.77006 0.45947 0.95403 0.86156 0.78586 0.16249 0.09474 0.22487 1.17442 0.81424 0.77385 0.45811 0.86324 0.95465 0.77195 0.07078 0.17445 0.21361 0.50824 0.25353 0.50439 0.23274 0.51097 0.25884 0.48762 0.19665 0.51429 0.24273 0.51407 0.24422 0.50595 0.21472 0.50624 0.19960 -0.1361 0.8211 -0.9902 1.2935 -55.1587 -51.2985 -54.0801 -7.9837 2.5973 -0.6110 -1.6463 2.2139 -0.5676 -7.9837 2.5973 -0.6110 43.4560 2.4157 -26.9635 1.2856 -8.2237 -5.9703 -0.7387 -0.9813 -6.8981 3.7385 -950.0890 -518.5947 -119.6714 22.8820 -1.0248 45.4659 51.7303 15.7566 51.2693 -207.1659 -162.1764 -110.9972 5.6669 5.4069 25.1442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.738553 0.000000 2.318400 2.827188 0.000000 1.408825 4.449528 3.620622 0.000000 2.527058 1.363990 2.455072 3.122712 0.000000 1.401215 2.424195 1.372516 2.502769 1.444128 0.000000 3.111466 2.445750 3.860497 3.092546 1.514554 2.616268 0.000000 4.134370 1.368282 2.418846 5.125462 2.354232 2.736314 3.713075 0.000000 3.572622 2.418504 1.360597 4.788220 2.755400 2.338887 4.263615 1.411343 0.000000 3.043465 3.227129 4.161583 2.969618 2.177016 2.891695 1.106107 4.382008 4.744129 0.000000 4.164155 2.465578 4.566650 4.188265 2.128115 3.476298 1.101590 3.824592 4.682571 1.793624 0.000000 3.263153 3.156971 4.351065 2.812217 2.196150 3.051173 1.105279 4.384852 4.869112 1.785740 1.786942 0.000000 1.024618 4.462248 2.375992 2.064542 3.387108 2.038764 4.121102 4.593955 3.735001 4.011244 5.155110 4.273913 0.000000 5.227527 2.103769 3.414747 6.196317 3.328315 3.829688 4.547936 1.093689 2.197148 5.263282 4.444845 5.220461 5.665171 0.000000 4.412760 3.416089 2.094464 5.690553 3.849684 3.318257 5.355805 2.195741 1.095027 5.802612 5.747420 5.956903 4.369887 2.569952 0.000000 2.065330 4.453531 3.900809 1.025633 3.230756 2.811413 3.172402 5.164247 4.943865 3.354771 4.201018 2.594974 2.699276 6.183580 5.858466 0.000000 2.054768 4.679441 4.251616 1.021808 3.318878 3.011531 2.862734 5.531268 5.349892 2.444978 3.906723 2.618553 2.787056 6.583145 6.307089 1.725462 0.000000 2.8285363 1.4495999 0.9847249 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 12774 LenC2= 2419 LenP2D= 8978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -413.626955516989 -413.658668433566 -0.031712916578 -413.730009473814 -0.071341040247 -413.735410958657 -0.005401484843 -413.744596175510 -0.009185216853 -413.745305387549 -0.000709212039 -413.745319606400 -0.000014218851 -413.745322815262 -0.000003208862 -413.745369346875 -0.000046531613 -413.745369201523 0.000000145352 -413.745369496624 -0.000000295101 -413.745369528780 -0.000000032157 -413.745369533191 -0.000000004411 -413.745369533353 -0.000000000162 -413.745369533349 0.000000000005 -413.745369533358 -0.000000000009 -413.745369533 16 4.120069742115e+02 -1.832049418036e+03 5.721574914649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083493. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35449559e-02 3.23040892e-01 -3.89582640e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012576882 -0.026281673 -0.003784569 0.004371764 0.004869822 -0.002625587 -0.007403683 -0.002463173 0.004397115 -0.007576304 0.024247249 -0.002609392 -0.001786893 -0.002511830 -0.000430061 -0.008774666 -0.000745445 0.012383475 0.000574310 0.014981082 0.002015544 0.006953659 -0.005660078 -0.000860497 0.003731014 -0.002743681 -0.001181247 -0.004775772 -0.000729648 0.001209900 0.001673556 -0.005261997 0.000033533 -0.005246871 0.000666025 -0.003866478 0.010904535 0.008548219 0.001072987 -0.000155872 -0.000764197 0.000877667 0.000500198 0.000620734 -0.000230962 0.002296402 -0.008654681 -0.007551186 -0.007862257 0.001883273 0.001149759 0.026281673 0.007297581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -413.751930086913 -413.752039066264 -0.000108979351 -413.752038987450 0.000000078814 -413.752039714029 -0.000000726579 -413.751978071069 0.000061642960 -413.751978097898 -0.000000026829 -413.751978192117 -0.000000094219 -413.751978245008 -0.000000052892 -413.751978253572 -0.000000008563 -413.751978253577 -0.000000000005 -413.751978253623 -0.000000000046 -413.751978253618 0.000000000005 -413.751978254 12 4.118510624405e+02 -1.828580348655e+03 5.706246054059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083104. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -14.046652 -14.025092 -14.008872 -14.008511 -9.983792 -9.954843 -9.942578 -9.932618 -9.900051 -0.926106 -0.888987 -0.830751 -0.748541 -0.701210 -0.643232 -0.591026 -0.570420 -0.497019 -0.487103 -0.476011 -0.442654 -0.433978 -0.399193 -0.395899 -0.359076 -0.354592 -0.345303 -0.301094 -0.266873 -0.240991 -0.217538 -0.199911 -0.192382 -0.074955 -0.046485 0.039901 0.066478 0.084907 0.102925 0.113907 0.127588 0.136946 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1.280832 1.159655 1.934321 1.632800 1.361329 1.493076 1.337841 1.159492 1.479020 2.033551 1.432912 1.679787 1.503617 2.075696 2.366094 2.295243 2.379287 1.935186 2.227803 2.058602 2.248623 1.742214 1.991737 3.200367 2.341824 2.124529 2.599064 2.232057 2.090173 2.107263 2.377449 2.132755 1.935585 2.674051 2.705553 2.713237 3.030079 2.724927 2.644230 2.820551 3.000157 2.840201 2.933112 2.591304 2.612559 2.641925 2.744193 3.069172 3.719924 3.145006 3.573543 4.083623 57.411875 57.410006 57.401452 57.392446 57.379778 80.085180 80.056822 80.072176 80.068131 4.118510624405D+02 PT563.200S 2018-03-16T16:29:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C H H H H H H H H -0.345283 -0.007494 -0.027299 -0.519243 0.137854 0.026806 -0.799504 -0.301735 -0.269303 0.238230 0.262869 0.230191 0.315731 0.242977 0.241716 0.279330 0.294157 0.00000 -9.95484 -9.94258 -9.93262 -9.90005 -0.92611 -0.88899 -0.83075 -0.74854 -0.70121 -0.64323 -0.59103 -0.57042 -0.49702 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -14.04665 -14.02509 -14.00887 -14.00851 -9.98379 -9.95484 -9.94258 -9.93262 -9.90005 -0.92611 -0.88899 -0.83075 -0.74854 -0.70121 -0.64323 -0.59103 -0.57042 -0.49702 -0.48710 -0.47601 -0.44265 -0.43398 -0.39919 -0.39590 -0.35908 -0.35459 -0.34530 -0.30109 -0.26687 -0.24099 -0.21754 -0.19991 -0.19238 -0.07496 -0.04648 0.03990 0.06648 0.08491 0.10292 0.11391 0.12759 0.13695 0.14516 0.14991 0.15995 0.17217 0.18968 0.21002 0.22565 0.24550 0.25804 0.27615 0.28519 0.30351 0.31887 0.33668 0.34756 0.35451 0.35786 0.38638 0.40113 0.41066 0.42211 0.43071 0.44018 0.46691 0.46898 0.50580 0.52553 0.53597 0.57067 0.57734 0.59354 0.64047 0.66704 0.67218 0.69218 0.71782 0.77413 0.80802 0.84414 0.86750 0.91608 0.91884 0.93254 0.97298 1.03128 1.04588 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15915 0.83123 0.82243 0.72025 0.91354 1.03365 1.13949 0.12112 0.23473 0.37595 1.15981 0.83028 0.89382 0.74922 0.99434 1.07742 0.83645 0.03494 0.16732 0.28503 1.15973 0.83038 0.88562 0.74113 1.00287 1.03805 0.88910 0.04189 0.17324 0.29605 1.15924 0.83131 0.83335 0.73701 1.12848 1.00851 0.93885 0.47014 0.25479 0.17938 1.17440 0.81421 0.76704 0.32034 0.85912 0.90060 0.79952 0.02880 -0.00740 0.21344 1.17442 0.81412 0.77482 0.30720 0.85244 0.89329 0.80196 -0.01089 0.11223 0.19804 1.17420 0.81431 0.72592 0.70772 0.94222 0.87080 0.91816 0.25784 0.16268 0.19687 1.17438 0.81431 0.76752 0.46064 0.94803 0.85157 0.80097 0.16375 0.09907 0.22871 1.17443 0.81426 0.77357 0.45676 0.86270 0.94110 0.78107 0.06508 0.17571 0.21663 0.50769 0.26924 0.50593 0.23371 0.50873 0.26798 0.49024 0.18613 0.51454 0.24425 0.51470 0.24743 0.49833 0.20878 0.50060 0.19377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C H H H H H H H H -0.351513 -0.028631 -0.058060 -0.541069 0.129931 0.082367 -0.770734 -0.308950 -0.261302 0.223067 0.260363 0.223290 0.323636 0.241211 0.237869 0.292889 0.305637 0.00000 -4.81029906e-01 3.59022618e-01 -2.81697101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2227 0.9125 -0.7160 1.6853 -52.2319 -51.6003 -53.7463 -7.8702 2.9234 0.1919 0.2943 0.9258 -1.2201 -7.8702 2.9234 0.1919 30.2584 3.0382 -24.4642 -1.6946 -7.6486 -6.7658 -3.7326 0.7251 -5.3332 1.1981 -936.8035 -535.5542 -114.5873 27.4721 1.2332 51.7756 59.2796 6.3120 61.9947 -204.8396 -158.1110 -111.1260 11.3472 1.7971 22.2241 0 -413.7519783 8.225E-9 8.076E-5 0.2187836,0.6883434,-0.907127,-5.8512945,2.173459,0.1427042 C01 [X(C5H8N4)] -0.4810299 0.3590226 -0.2816971 @ 0.000130546 -0.000055803 0.000012756 -0.000030187 0.000181441 0.000023493 -0.000054121 -0.000139459 -0.000001585 -0.000033761 0.000089004 -0.000115526 0.000054694 -0.000131909 0.000049602 -0.000102879 0.000147544 -0.000029374 -0.000008330 0.000159390 -0.000136685 -0.000022944 -0.000225037 -0.000015832 0.000130952 0.000176832 0.000068071 -0.000004831 -0.000041839 0.000017272 -0.000002500 -0.000039105 0.000004625 -0.000018620 -0.000014264 0.000050495 -0.000064525 0.000004099 0.000006814 -0.000009809 0.000013569 -0.000034235 -0.000007265 -0.000010597 -0.000014217 0.000002323 -0.000041101 0.000072096 0.000041258 -0.000072764 0.000042230 116.0803 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000270702 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0803 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31495.inp" -scrdir="/scratch/" chk=000270702-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 000270702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000082 0.008879 0.002764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.191776e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.3526565392 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.738554 0.000000 2.318400 2.827188 0.000000 1.408825 4.449529 3.620623 0.000000 2.527058 1.363990 2.455073 3.122712 0.000000 1.401216 2.424195 1.372516 2.502770 1.444128 0.000000 3.111466 2.445750 3.860497 3.092547 1.514554 2.616269 0.000000 4.134370 1.368281 2.418846 5.125462 2.354231 2.736314 3.713075 0.000000 3.572623 2.418505 1.360597 4.788221 2.755400 2.338887 4.263616 1.411344 0.000000 3.043465 3.227129 4.161584 2.969618 2.177016 2.891695 1.106107 4.382008 4.744129 0.000000 4.164155 2.465578 4.566650 4.188265 2.128115 3.476297 1.101590 3.824591 4.682571 1.793624 0.000000 3.263154 3.156972 4.351066 2.812217 2.196150 3.051173 1.105279 4.384852 4.869112 1.785739 1.786942 0.000000 1.024618 4.462248 2.375992 2.064542 3.387109 2.038764 4.121102 4.593956 3.735002 4.011244 5.155110 4.273913 0.000000 5.227528 2.103769 3.414748 6.196318 3.328316 3.829688 4.547937 1.093689 2.197149 5.263283 4.444845 5.220461 5.665172 0.000000 4.412760 3.416089 2.094464 5.690554 3.849685 3.318257 5.355805 2.195741 1.095027 5.802612 5.747420 5.956903 4.369887 2.569953 0.000000 2.065330 4.453531 3.900809 1.025633 3.230757 2.811414 3.172402 5.164247 4.943865 3.354771 4.201018 2.594974 2.699277 6.183580 5.858467 0.000000 2.054768 4.679442 4.251616 1.021807 3.318878 3.011531 2.862734 5.531268 5.349893 2.444978 3.906723 2.618553 2.787055 6.583146 6.307089 1.725463 0.000000 C5H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:17NN2N2NC3C3CC3C3HHHHHHHH/rB:;;s1;s2;s1s3s5;s5;s2;s3s8;s7;s7;s7;s1;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 2.8285356 1.4495995 0.9847247 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= 12774 LenC2= 2419 LenP2D= 8978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -413.632914575718 -413.661586176310 -0.028671600592 -413.730397319121 -0.068811142811 -413.737097332858 -0.006700013736 -413.751420145380 -0.014322812522 -413.752036628014 -0.000616482634 -413.752053320100 -0.000016692086 -413.752062478407 -0.000009158307 -413.752063462480 -0.000000984073 -413.751947010462 0.000116452018 -413.751947112888 -0.000000102426 -413.751947125872 -0.000000012985 -413.751947184784 -0.000000058912 -413.751947190482 -0.000000005698 -413.751947190822 -0.000000000340 -413.751947190851 -0.000000000029 -413.751947190861 -0.000000000010 -413.751947190862 -0.000000000001 -413.751947191 18 4.118512322265e+02 -1.828580477482e+03 5.706246415251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17083280. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17077917. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 2.95D+02 9.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 7.41D+01 1.43D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 2.81D-01 7.03D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 9.96D-05 1.14D-03. 35 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.26D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 1.95D-12 1.43D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 3.19D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.663 3.733 83.619 -2.211 2.253 43.739 240.584 1.067 169.990 -9.889 8.943 68.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344.300S 2018-03-16T16:31:54.000+01:00 -14.04665 -14.02509 -14.00887 -14.00851 -9.98378 -9.95483 -9.94258 -9.93262 -9.90005 -0.92610 -0.88899 -0.83075 -0.74854 -0.70121 -0.64323 -0.59102 -0.57042 -0.49702 -0.48710 -0.47601 -0.44265 -0.43398 -0.39919 -0.39590 -0.35908 -0.35459 -0.34530 -0.30109 -0.26687 -0.24099 -0.21753 -0.19991 -0.19238 -0.07496 -0.04648 0.03990 0.06648 0.08492 0.10293 0.11392 0.12760 0.13695 0.14516 0.14991 0.15996 0.17219 0.18968 0.21002 0.22566 0.24551 0.25806 0.27618 0.28521 0.30352 0.31887 0.33673 0.34753 0.35454 0.35785 0.38638 0.40116 0.41069 0.42214 0.43072 0.44020 0.46692 0.46900 0.50581 0.52554 0.53598 0.57067 0.57735 0.59355 0.64048 0.66707 0.67219 0.69220 0.71780 0.77411 0.80802 0.84415 0.86750 0.91608 0.91885 0.93254 0.97298 1.03127 1.04589 1.08020 1.10376 1.13948 1.20621 1.25510 1.32598 1.36154 1.44041 1.54071 22.33545 22.39663 22.60300 22.61446 22.64700 31.39401 31.45964 31.49216 31.56406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C H H H H H H H H -0.351507 -0.028653 -0.058107 -0.541098 0.129957 0.082480 -0.770660 -0.308952 -0.261310 0.223036 0.260349 0.223256 0.323629 0.241217 0.237858 0.292883 0.305622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N C C C C C -0.027878 -0.028653 -0.058107 0.057406 0.129957 0.082480 -0.064019 -0.067735 -0.023452 0.00000 5.92288812e-01 2.26595218e-01 1.93739231e-01 1.17663253e+02 3.73307877e+00 8.36188308e+01 -2.21129389e+00 2.25268351e+00 4.37392541e+01 -19.3045 -12.4492 -9.8514 -0.0008 -0.0008 -0.0006 63.9016 131.7702 188.0254 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 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 63.8801 131.7690 187.9702 231.6239 254.7314 324.7969 352.6907 446.4297 461.4217 520.7942 556.7942 575.0754 600.5069 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