Gaussian 09 GINC-KIMIK2033 CBGUSER 000052801 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.083 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28387.inp" -scrdir="/scratch/" chk=000052801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 7 8 5 7 13 8 10 6 8 14 15 16 17 18 9 10 11 12 1.3493 1.3467 1.372 1.4164 1.013 1.3466 1.3492 1.3745 1.4119 1.013 1.019 1.0192 1.019 1.0192 1.38 1.38 1.0825 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 8 6 6 8 2 2 15 4 4 17 1 1 2 1 1 3 7 7 10 3 3 9 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 7 13 13 10 8 14 14 15 16 16 17 18 18 2 9 9 3 4 4 10 11 11 9 12 12 114.9599 121.5475 119.3004 117.1824 114.9534 121.7061 118.9619 117.0447 108.631 108.7076 105.9923 108.5899 108.6573 105.9957 118.8514 123.7491 117.3994 126.9462 116.5222 116.5316 115.6297 124.7653 119.6026 123.7617 115.262 120.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 13 13 5 5 13 13 10 10 8 8 8 8 14 14 6 6 14 14 1 1 2 2 7 7 11 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 7 7 8 8 5 5 5 5 7 7 7 7 8 8 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 2 9 3 4 15 16 15 16 1 9 1 9 1 4 9 12 17 18 17 18 1 3 1 3 10 11 10 11 3 12 3 12 179.9973 -0.002 0.0054 179.999 -154.7979 90.2964 41.6209 -73.2848 -166.1221 13.8773 -2.2092 177.7902 -0.0004 -179.994 -0.0084 179.8756 -156.6931 88.4454 40.9936 -73.8679 13.8845 -166.1212 176.5198 -3.4859 -0.0056 -179.436 179.9951 0.5647 0.0112 -179.8664 179.473 -0.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2785 LenP2D= 10033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00428 0.01482 0.01505 0.01613 0.01661 0.02288 0.02346 0.02354 0.02377 0.02396 0.02948 0.03074 0.03379 0.04549 0.13731 0.15748 0.15966 0.16001 0.16149 0.16258 0.17087 0.17443 0.21951 0.22210 0.22559 0.24448 0.25072 0.25198 0.25467 0.35415 0.35705 0.41656 0.43780 0.44404 0.44608 0.44643 0.45496 0.45653 0.46064 0.47271 0.47801 0.51952 0.52460 0.52660 0.54999 0.56861 0.61927 RFO step: Lambda=-3.56920301D-07. 1 2 3 0.00260664 0.00000989 0.00000000 0.00002791 0.00002702 0.00002702 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D31 D32 2.59011 2.58546 2.63494 2.62689 1.93998 2.60464 2.58016 2.66971 2.61793 1.92622 1.93029 1.93071 1.94707 1.94718 2.69032 2.66284 2.05953 2.07144 2.02582 2.13118 2.12978 2.02219 2.00194 2.17299 2.05357 2.05663 2.02635 2.02715 2.03826 1.93303 1.93299 1.91954 1.99692 2.13344 2.15282 2.21541 2.05329 2.01448 2.02486 2.11133 2.14699 2.16489 2.01665 2.10165 -3.14087 0.00050 0.00055 -3.14141 -1.90395 1.88195 1.24769 -1.24959 -3.13627 0.00555 -0.00415 3.13767 -0.00099 3.14097 0.00040 3.14138 -1.06609 1.06847 2.07697 -2.07166 0.00226 -3.13966 -3.14080 0.00046 -0.00098 3.14064 3.14037 -0.00120 0.00051 -3.14044 -3.14111 0.00112 0.00006 -0.00014 -0.00008 -0.00008 -0.00006 0.00013 -0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00007 -0.00011 -0.00012 -0.00006 -0.00010 0.00000 0.00000 -0.00004 0.00001 -0.00007 0.00006 0.00000 -0.00002 -0.00009 0.00010 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00008 0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00019 -0.00011 -0.00049 -0.00025 -0.00020 0.00009 -0.00005 0.00050 -0.00020 -0.00017 -0.00009 -0.00033 -0.00014 -0.00003 -0.00002 -0.00015 0.00000 -0.00001 -0.00011 0.00026 -0.00056 0.00039 -0.00014 -0.00031 -0.00082 0.00073 0.00096 0.00030 0.00112 -0.00083 -0.00107 -0.00086 0.00015 -0.00005 -0.00010 0.00016 -0.00006 -0.00011 0.00006 -0.00044 0.00038 0.00008 -0.00014 0.00006 -0.00053 -0.00006 -0.00071 -0.00070 0.00866 0.00475 0.00008 -0.00383 -0.00498 -0.00546 0.00309 0.00261 0.00069 0.00067 0.00012 -0.00012 -0.00013 -0.00252 0.00308 0.00069 0.00152 0.00153 -0.00164 -0.00163 0.00074 0.00063 0.00125 0.00115 -0.00078 -0.00053 -0.00067 -0.00042 0.00000 -0.00014 -0.00003 0.00006 0.00005 0.00024 0.00001 -0.00012 0.00020 0.00006 -0.00002 -0.00009 -0.00008 -0.00012 -0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00006 0.00005 0.00014 0.00006 0.00000 -0.00006 0.00022 0.00024 0.00026 0.00028 0.00077 0.00048 -0.00013 0.00012 0.00001 -0.00012 0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00013 0.00013 0.00000 -0.00034 -0.00039 0.00015 0.00048 0.00311 0.00195 0.00110 -0.00006 -0.00137 -0.00131 0.00053 0.00058 0.00038 0.00006 -0.00071 0.00054 -0.00157 -0.00023 -0.00103 0.00031 0.00029 0.00058 -0.00026 0.00003 0.00009 0.00000 0.00003 -0.00006 0.00051 -0.00081 0.00060 -0.00071 0.00019 -0.00025 -0.00052 -0.00019 -0.00015 0.00032 -0.00004 0.00038 0.00000 -0.00011 -0.00010 -0.00042 -0.00022 -0.00015 -0.00008 -0.00020 0.00001 0.00001 -0.00014 0.00026 -0.00064 0.00042 0.00000 -0.00012 -0.00069 0.00080 0.00118 0.00053 0.00138 -0.00055 -0.00029 -0.00038 0.00002 0.00007 -0.00009 0.00004 -0.00001 -0.00004 0.00007 -0.00042 0.00035 -0.00005 -0.00001 0.00006 -0.00087 -0.00045 -0.00056 -0.00022 0.01177 0.00669 0.00118 -0.00389 -0.00635 -0.00678 0.00362 0.00320 0.00107 0.00074 -0.00060 0.00042 -0.00169 -0.00274 0.00204 0.00098 0.00183 0.00213 -0.00191 -0.00161 0.00083 0.00063 0.00128 0.00109 -0.00027 -0.00134 -0.00007 -0.00114 2.59030 2.58521 2.63443 2.62670 1.93983 2.60496 2.58012 2.67009 2.61794 1.92611 1.93019 1.93029 1.94685 1.94703 2.69024 2.66264 2.05954 2.07145 2.02568 2.13144 2.12914 2.02261 2.00195 2.17287 2.05288 2.05743 2.02753 2.02768 2.03964 1.93248 1.93269 1.91916 1.99693 2.13352 2.15273 2.21545 2.05329 2.01445 2.02493 2.11091 2.14734 2.16484 2.01664 2.10171 3.14145 0.00005 -0.00001 3.14155 -1.89218 1.88864 1.24888 -1.25349 3.14056 -0.00123 -0.00053 3.14087 0.00008 -3.14148 -0.00020 -3.14138 -1.06777 1.06572 2.07902 -2.07067 0.00409 -3.13753 3.14047 -0.00115 -0.00016 3.14127 -3.14154 -0.00011 0.00024 3.14140 -3.14118 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000046 0.009776 0.002606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.423326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 7 8 5 7 13 8 10 6 8 14 15 16 17 18 9 10 11 12 1.3706 1.3682 1.3944 1.3901 1.0266 1.3783 1.3654 1.4127 1.3853 1.0193 1.0215 1.0217 1.0303 1.0304 1.4237 1.4091 1.0899 1.0962 -DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 7 5 5 7 8 6 6 8 2 2 15 4 4 17 1 1 2 1 1 3 7 7 10 3 3 9 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 7 13 13 10 8 14 14 15 16 16 17 18 18 2 9 9 3 4 4 10 11 11 9 12 12 116.0712 122.1076 122.0271 115.863 114.7029 124.5032 117.6607 117.836 116.1013 116.1472 116.7838 110.7544 110.7519 109.9814 114.4149 122.2373 123.3478 126.9335 117.6451 115.4214 116.0161 120.9703 123.0136 124.0389 115.5456 120.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 D30 D31 8 8 7 7 7 7 13 13 5 5 13 13 10 10 8 8 8 8 14 14 6 6 14 14 1 1 2 2 7 7 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 7 7 8 8 5 5 5 5 7 7 7 7 8 8 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 2 9 3 4 15 16 15 16 1 9 1 9 1 4 9 12 17 18 17 18 1 3 1 3 10 11 10 11 3 12 3 180.0413 0.0285 0.0318 180.0105 -109.0883 107.8276 71.4876 -71.5965 180.305 0.3179 -0.2376 179.7753 -0.0567 -180.0358 0.0229 -180.0122 -61.0823 61.2187 119.0018 -118.6972 0.1296 -179.8893 180.0453 0.0264 -0.0563 179.9453 -180.0703 -0.0686 0.0291 180.0658 -179.9726 -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|-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 0 132.083 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.381387 0.000000 2.409793 4.145734 0.000000 2.346335 4.727517 2.346390 0.000000 3.633818 1.372023 4.993436 5.949372 0.000000 2.750892 4.970555 3.610958 1.374468 6.279581 0.000000 1.349277 1.416373 2.729453 3.559230 2.433524 4.094190 0.000000 1.346705 3.581096 1.346629 1.411921 4.698867 2.433626 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6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15958 0.83048 0.87806 0.70010 0.92002 1.13939 0.92462 -0.09142 0.27664 0.30047 1.15906 0.83127 0.81956 0.70417 0.89233 0.97767 1.24612 0.05248 0.21106 0.49405 1.15963 0.83048 0.88023 0.70007 1.06413 1.00295 0.90715 0.14850 0.05018 0.30963 1.15907 0.83129 0.82279 0.69004 0.96672 0.90040 1.24798 0.20323 0.04434 0.50024 1.15941 0.83096 0.85507 0.78830 0.84820 1.21553 0.98519 0.12443 0.51031 0.18258 1.15943 0.83092 0.85954 0.78155 1.10363 0.93418 1.00288 0.34415 0.24504 0.20168 1.17441 0.81416 0.78149 0.22359 0.86559 0.91502 0.78162 -0.08117 0.12588 0.19332 1.17437 0.81437 0.78251 0.24353 0.85843 0.89528 0.80105 0.03227 0.21840 0.19630 1.17419 0.81422 0.74808 0.45878 0.95849 0.90737 0.83128 0.14751 -0.00052 0.26355 1.17441 0.81413 0.77152 0.46614 0.88458 0.97483 0.73787 0.09368 0.15688 0.22016 0.51027 0.21068 0.52292 0.23759 0.49957 0.20182 0.50034 0.20042 0.50865 0.20565 0.51079 0.21545 0.51081 0.21522 0.51187 0.22262 -0.7559 -2.3645 -2.1596 3.2903 -33.1268 -57.1291 -58.6687 3.6109 -0.2696 2.5437 16.5147 -7.4876 -9.0272 3.6109 -0.2696 2.5437 39.2845 1.9220 -1.4050 -25.5800 -52.5858 -15.7225 0.4762 -3.5789 -2.1628 3.5265 -991.0161 -524.9196 -68.4923 43.0278 9.8570 13.0232 0.5858 0.9950 3.7421 -259.2065 -234.3854 -105.8988 14.2912 -9.1244 -0.9440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.083 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.320785 0.000000 2.457214 4.189213 0.000000 2.355837 4.676574 2.336298 0.000000 3.630223 1.394352 5.117810 5.968635 0.000000 2.820830 4.962201 3.676549 1.412749 6.344328 0.000000 1.370626 1.390091 2.801744 3.587901 2.436596 4.190546 0.000000 1.368167 3.564881 1.378315 1.385349 4.756192 2.476352 2.323529 0.000000 2.446867 2.476882 2.450246 4.116640 2.913834 5.064372 1.423655 2.731447 0.000000 2.774919 3.710250 1.365363 3.560641 4.314831 4.783526 2.402548 2.310175 1.409114 0.000000 3.429087 2.757983 3.441011 5.206475 2.634727 6.129143 2.193499 3.821235 1.089855 2.201553 0.000000 3.870506 4.637783 2.087245 4.419941 5.030716 5.727571 3.413165 3.294035 2.179713 1.096161 2.558052 0.000000 2.426221 1.026591 4.686388 4.665375 2.125168 4.650167 2.057003 3.789552 3.366297 4.458979 3.767634 5.461497 0.000000 3.270606 5.575482 2.476915 1.019310 6.813806 2.090903 4.388200 2.068073 4.670495 3.832161 5.744658 4.498092 5.642087 0.000000 4.238863 2.059336 5.718785 6.552863 1.021465 6.887785 3.099059 5.364277 3.520166 4.896470 3.152012 5.561786 2.606788 7.400018 0.000000 4.232369 2.060009 5.708232 6.544400 1.021687 6.880695 3.092404 5.355409 3.510361 4.885502 3.142425 5.550398 2.608062 7.390674 1.740056 0.000000 2.821531 4.748846 4.039822 2.022155 6.126152 1.030347 4.137914 2.781154 5.132413 5.018321 6.154878 6.003992 4.343612 2.766612 6.536420 6.750922 0.000000 2.824825 4.752986 4.039265 2.022170 6.128095 1.030405 4.140558 2.781970 5.133323 5.018067 6.155628 6.003247 4.347622 2.765166 6.758429 6.530896 1.687877 0.000000 2.4305155 0.8945531 0.6589390 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2789 LenP2D= 10046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -484.865730741966 -484.892499122866 -0.026768380900 -485.013175114557 -0.120675991691 -485.018264671694 -0.005089557137 -485.028032164123 -0.009767492429 -485.028901889525 -0.000869725402 -485.028978233376 -0.000076343850 -485.028984031291 -0.000005797915 -485.028984706445 -0.000000675155 -485.028935719617 0.000048986828 -485.028935807183 -0.000000087566 -485.028935814398 -0.000000007215 -485.028935834627 -0.000000020229 -485.028935837681 -0.000000003054 -485.028935837705 -0.000000000023 -485.028935837723 -0.000000000019 -485.028935837714 0.000000000009 -485.028935838 17 4.835684465228e+02 -2.172484736163e+03 6.841710277395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051817. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97392311e-01 -9.30257581e-01 -8.49633904e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.011179541 -0.017089216 -0.001262459 0.057984342 -0.002490445 0.011738742 0.017429612 0.016271334 -0.001605020 -0.026660810 0.037801111 0.007851046 -0.028414545 0.000653355 -0.009277358 0.015691572 -0.024282930 -0.007343824 -0.035658339 -0.037716325 0.005492263 0.033325362 -0.024144650 0.005997132 -0.013579685 0.033506367 -0.002671649 0.006829975 0.018389927 0.000133560 -0.006360556 -0.004406767 0.000116201 -0.001786657 0.007815408 -0.000210501 0.009855370 -0.010038862 -0.000854426 0.001023372 0.014476225 -0.001786756 -0.010034939 0.003628639 0.013186499 -0.007024365 0.006726228 -0.017501939 0.003604986 -0.008275735 0.013857417 -0.005045155 -0.010823663 -0.015858928 0.057984342 0.017494284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.063590266182 -485.063646272054 -0.000056005872 -485.063646794549 -0.000000522495 -485.063647079235 -0.000000284687 -485.063647171321 -0.000000092085 -485.063647186231 -0.000000014910 -485.063647186455 -0.000000000224 -485.063647186561 -0.000000000106 -485.063647186573 -0.000000000012 -485.063647186567 0.000000000005 -485.063647187 10 4.828981492752e+02 -2.161456025190e+03 6.789712367767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051610. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -14.048310 -14.030951 -14.027206 -14.009224 -13.986730 -13.979601 -9.987992 -9.979252 -9.933318 -9.893045 -0.929414 -0.913727 -0.868724 -0.807508 -0.744453 -0.719238 -0.671456 -0.578875 -0.576206 -0.507812 -0.505365 -0.482304 -0.463641 -0.450881 -0.432851 -0.417653 -0.395818 -0.376728 -0.356116 -0.307909 -0.267957 -0.247113 -0.218160 -0.206822 -0.205486 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-0.13303 -0.02523 -0.14381 -0.53858 -0.09976 0.06921 -1.08670 -1.52812 0.75834 -0.13637 -0.10693 0.17557 0.15845 0.21337 0.26876 -0.23259 -0.08326 -0.00693 -0.24358 -0.07212 -0.02498 0.01984 0.00257 0.01058 -0.02378 -0.06565 0.01346 0.05389 -0.02188 0.01552 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15961 0.83051 0.87298 0.71189 0.91523 1.11478 0.93855 -0.05199 0.31523 0.33627 1.15908 0.83129 0.81748 0.70621 0.87486 0.97952 1.25141 0.05031 0.20558 0.48367 1.15972 0.83040 0.88419 0.73023 1.04603 0.98682 0.90471 0.14766 0.07158 0.31513 1.15910 0.83129 0.82095 0.69711 0.96662 0.90088 1.23695 0.16769 0.08403 0.48167 1.15914 0.83147 0.82213 0.72968 0.82877 1.29366 0.97749 0.13008 0.59286 0.20288 1.15940 0.83106 0.84903 0.76452 1.24899 0.81379 0.97217 0.56386 0.11798 0.18904 1.17448 0.81416 0.78521 0.24138 0.85753 0.90945 0.76404 -0.07737 0.08261 0.19170 1.17443 0.81436 0.78485 0.24195 0.86418 0.88395 0.78797 0.02100 0.23697 0.20053 1.17426 0.81429 0.74607 0.47507 0.94446 0.87849 0.83416 0.15523 0.01004 0.27941 1.17447 0.81418 0.77273 0.47779 0.87342 0.96478 0.72889 0.08271 0.14779 0.22429 0.50789 0.23065 0.51679 0.24921 0.49075 0.20628 0.48927 0.17664 0.49696 0.19903 0.49689 0.19940 0.49895 0.20651 0.49897 0.20668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C H H H H H H H H -0.143056 -0.359405 -0.076471 -0.346294 -0.568147 -0.509832 0.256804 -0.010185 -0.311479 -0.261054 0.261466 0.233994 0.302964 0.334089 0.304011 0.303711 0.294538 0.294347 0.00000 -1.60734446e+00 -1.14195740e+00 -6.49693700e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0855 -2.9026 -0.1651 5.0143 -51.0289 -53.4853 -58.0776 4.3571 0.5965 0.4968 3.1684 0.7120 -3.8804 4.3571 0.5965 0.4968 -83.1361 -14.9711 13.9763 -21.6199 -13.8220 3.7136 -6.3520 -7.6854 4.7167 -1.1186 -1365.4691 -529.3713 -69.7112 151.9744 16.3928 -44.2863 -9.0365 2.0420 -11.0040 -318.3771 -222.7492 -108.8103 -4.0333 0.4916 -5.5085 0 -485.0636472 3.927E-9 7.744E-5 2.3556236,0.5293414,-2.884965,3.2394282,0.4434877,0.3693577 C01 [X(C4H8N6)] -1.6073445 -1.1419574 -0.0649694 @ 0.000161421 0.000049472 -0.000004719 0.000070701 0.000071484 -0.000093062 -0.000047295 0.000133534 -0.000032363 -0.000035609 0.000158434 0.000001624 -0.000002436 -0.000113692 -0.000056317 0.000007375 -0.000107012 -0.000020529 -0.000125171 0.000049140 0.000058129 -0.000144613 -0.000271593 0.000059123 0.000099464 0.000044284 -0.000016954 -0.000047237 -0.000065954 0.000032282 -0.000012958 -0.000044125 0.000019968 -0.000001165 0.000000570 -0.000028286 -0.000083166 0.000035397 -0.000018708 0.000040081 -0.000097920 -0.000001483 0.000032450 0.000062545 0.000023096 0.000047170 -0.000014307 0.000060021 0.000019993 0.000057065 -0.000090996 0.000020994 0.000052679 0.000109174 132.083 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000052801 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.083 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4768.inp" -scrdir="/scratch/" chk=000052801-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 000052801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 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| 0.000259 0.000076 0.013030 0.003613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.648425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.5230044336 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.083 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.320785 0.000000 2.457213 4.189213 0.000000 2.355837 4.676574 2.336298 0.000000 3.630223 1.394352 5.117810 5.968635 0.000000 2.820829 4.962201 3.676548 1.412748 6.344328 0.000000 1.370626 1.390091 2.801743 3.587901 2.436596 4.190546 0.000000 1.368167 3.564882 1.378314 1.385349 4.756192 2.476351 2.323530 0.000000 2.446868 2.476882 2.450247 4.116641 2.913834 5.064371 1.423655 2.731447 0.000000 2.774919 3.710250 1.365364 3.560641 4.314831 4.783526 2.402548 2.310175 1.409115 0.000000 3.429087 2.757982 3.441011 5.206474 2.634726 6.129142 2.193499 3.821235 1.089854 2.201552 0.000000 3.870507 4.637784 2.087246 4.419941 5.030716 5.727571 3.413165 3.294035 2.179714 1.096161 2.558052 0.000000 2.426222 1.026591 4.686387 4.665375 2.125168 4.650167 2.057003 3.789553 3.366297 4.458978 3.767633 5.461497 0.000000 3.270605 5.575482 2.476915 1.019310 6.813806 2.090903 4.388199 2.068073 4.670495 3.832161 5.744657 4.498093 5.642087 0.000000 4.238864 2.059336 5.718785 6.552864 1.021465 6.887785 3.099059 5.364278 3.520165 4.896470 3.152012 5.561786 2.606789 7.400018 0.000000 4.232369 2.060009 5.708231 6.544400 1.021687 6.880695 3.092405 5.355410 3.510360 4.885502 3.142424 5.550398 2.608062 7.390674 1.740056 0.000000 2.821531 4.748846 4.039821 2.022154 6.126152 1.030347 4.137914 2.781155 5.132413 5.018321 6.154878 6.003992 4.343612 2.766612 6.536421 6.750922 0.000000 2.824824 4.752987 4.039265 2.022170 6.128095 1.030405 4.140558 2.781970 5.133323 5.018068 6.155628 6.003247 4.347622 2.765166 6.758429 6.530896 1.687877 0.000000 C4H8N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.083 AuxInfo=1/0/N:9,10,7,8,5,6,3,1,2,4/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:18N2NN2NNNC3C3C3C3HHHHHHHH/rB:;;;s2;s4;s1s2;s1s3s4;s7;s3s9;s9;s10;s2;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 2.4305158 0.8945531 0.6589390 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= 2926 NPrTT= 15112 LenC2= 2789 LenP2D= 10046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -484.915536287780 -484.930263852175 -0.014727564395 -485.045287728486 -0.115023876311 -485.048719435662 -0.003431707176 -485.062323449374 -0.013604013712 -485.063547165799 -0.001223716426 -485.063701429725 -0.000154263926 -485.063707409532 -0.000005979807 -485.063708400300 -0.000000990767 -485.063631288495 0.000077111805 -485.063631353343 -0.000000064848 -485.063631391255 -0.000000037912 -485.063631415194 -0.000000023939 -485.063631420112 -0.000000004918 -485.063631420130 -0.000000000018 -485.063631420136 -0.000000000006 -485.063631420141 -0.000000000005 -485.063631420 17 4.828982768155e+02 -2.161456339456e+03 6.789714267862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24051802. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24044601. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.75D+02 1.02D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 7.31D+01 1.55D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 4.92D-01 1.12D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.55D-04 2.26D-03. 40 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 4.32D-08 3.03D-05. 9 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 4.99D-12 3.85D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.62D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.824 0.391 94.984 0.004 0.033 44.316 239.208 -9.152 186.344 -0.028 0.127 65.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.600S 2017-05-18T06:27:18.000+02:00 -14.04831 -14.03095 -14.02721 -14.00923 -13.98672 -13.97959 -9.98798 -9.97925 -9.93331 -9.89304 -0.92941 -0.91373 -0.86872 -0.80750 -0.74445 -0.71924 -0.67146 -0.57887 -0.57620 -0.50781 -0.50536 -0.48230 -0.46364 -0.45088 -0.43285 -0.41765 -0.39582 -0.37672 -0.35611 -0.30791 -0.26796 -0.24710 -0.21816 -0.20682 -0.20549 -0.18955 -0.17988 -0.04323 -0.01858 0.04603 0.06514 0.07450 0.09693 0.09696 0.13132 0.13438 0.14482 0.14931 0.15351 0.16151 0.18444 0.21165 0.23705 0.25238 0.26396 0.27808 0.28409 0.33266 0.34072 0.34554 0.34560 0.35607 0.37740 0.40172 0.40794 0.41145 0.42939 0.44067 0.46754 0.47808 0.48943 0.49956 0.52420 0.52973 0.54477 0.56020 0.56090 0.59686 0.60737 0.62112 0.64900 0.66282 0.67823 0.69737 0.69892 0.77633 0.82214 0.85125 0.86658 0.87846 0.91464 0.93421 0.94145 0.94515 0.96271 0.98451 1.03154 1.13066 1.14682 1.24903 1.29731 1.36254 1.37862 1.41882 1.47560 1.52506 22.34331 22.45905 22.53152 22.69012 31.39039 31.41997 31.47782 31.48245 31.54350 31.56656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C H H H H H H H H -0.143073 -0.359441 -0.076506 -0.346236 -0.568159 -0.509869 0.256923 -0.010182 -0.311531 -0.261060 0.261455 0.234011 0.302967 0.334079 0.304013 0.303714 0.294538 0.294357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N N C C C C -0.143073 -0.056474 -0.076506 -0.012156 0.039568 0.079025 0.256923 -0.010182 -0.050076 -0.027049 0.00000 1.66223228e+00 -1.06248243e+00 9.89499771e-03 1.25823800e+02 3.91308998e-01 9.49841764e+01 3.60811858e-03 3.28813240e-02 4.43155563e+01 -7.8792 -7.1186 -0.0009 -0.0008 -0.0003 5.8813 94.3329 109.6974 157.3650 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 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 94.3099 109.6967 157.3639 180.4970 197.6969 233.7127 246.2307 318.1560 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