Gaussian 09 GINC-KIMIK2035 CBGUSER 000295912 EM64L-G09RevD.01 18-Apr-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 140.1017 0 1 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32666.inp" -scrdir="/scratch/" chk=000295912.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 000295912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 4 5 5 5 7 7 8 8 9 6 9 6 14 15 10 11 6 7 10 8 12 9 11 13 1.3932 1.3394 1.3703 1.0068 1.0116 1.1572 1.1568 1.4344 1.4018 1.4203 1.4001 1.0954 1.4236 1.4224 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 14 6 6 7 1 1 2 5 5 8 7 7 9 1 1 8 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 14 15 15 7 10 10 2 5 5 8 12 12 9 11 11 8 13 13 118.6394 121.8593 120.328 117.8127 118.459 121.1482 120.3928 115.6578 121.398 122.9443 119.7507 119.8547 120.3945 118.8538 121.0491 120.0971 122.8991 116.359 120.7419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 3 4 3 4 10 11 10 11 5 8 5 8 14 13 14 13 -1 -1 -2 -2 179.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9022 179.9939 180.0114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 6 6 14 14 15 15 7 7 10 10 6 6 10 10 5 5 12 12 7 7 11 11 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 9 9 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 5 8 13 1 5 1 5 1 2 1 2 8 12 8 12 9 11 9 11 1 13 1 13 179.9933 -0.0039 0.0071 -179.9993 179.9799 -0.0229 0.0292 -179.9737 -0.0035 179.9996 179.9937 -0.0032 0.0077 -179.9843 -179.9895 0.0185 -0.0048 179.9939 179.9871 -0.0142 -0.0028 -179.9962 179.9985 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14778 LenC2= 2624 LenP2D= 9727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01717 0.01793 0.01827 0.01835 0.01868 0.01917 0.01976 0.02007 0.02077 0.02084 0.02084 0.02173 0.06887 0.07605 0.13964 0.15443 0.16001 0.16046 0.19093 0.23323 0.23848 0.24974 0.25170 0.25616 0.33502 0.34241 0.34867 0.40654 0.41764 0.42083 0.42582 0.45002 0.45678 0.46172 0.46551 0.50897 0.55542 1.06710 1.29777 RFO step: Lambda=-5.52034779D-07. 1 2 0.00071206 0.00000082 0.00000077 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.59746 2.55109 2.58612 1.92473 1.92547 2.26398 2.26194 2.73396 2.66598 2.70481 2.68133 2.06625 2.70022 2.70777 2.06959 2.07053 2.12688 2.05762 2.09868 2.06832 2.08363 2.13124 2.03144 2.12392 2.12783 2.08833 2.09144 2.10341 2.05465 2.12502 2.10352 2.16063 2.02780 2.09476 3.08653 3.12750 3.14210 3.14155 -3.14147 0.00013 -0.00006 3.14154 3.14136 -0.00024 -0.00005 3.14153 -0.00012 3.14149 3.14156 -0.00002 0.00003 -3.14155 3.14154 -0.00005 0.00004 -3.14158 -3.14156 0.00000 -0.00003 3.14156 3.14159 0.00000 0.00005 0.00003 -0.00004 0.00005 -0.00003 -0.00044 -0.00043 0.00001 -0.00008 0.00000 0.00000 0.00002 -0.00007 0.00007 0.00001 -0.00002 0.00000 0.00010 -0.00009 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00007 0.00003 -0.00008 0.00005 -0.00003 -0.00003 0.00006 0.00005 0.00004 -0.00004 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 0.00013 0.00004 -0.00010 0.00010 -0.00001 -0.00021 -0.00019 -0.00016 0.00027 0.00015 -0.00003 -0.00005 0.00000 0.00029 -0.00006 0.00000 -0.00003 0.00035 -0.00032 -0.00015 0.00017 -0.00003 -0.00013 0.00004 0.00009 0.00019 0.00007 -0.00026 -0.00017 0.00005 0.00012 0.00008 -0.00006 -0.00002 0.00071 0.00043 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00002 0.00002 -0.00005 -0.00022 -0.00023 0.00028 -0.00048 -0.00015 0.00006 0.00012 -0.00023 -0.00006 0.00007 -0.00001 -0.00002 0.00036 -0.00033 -0.00012 -0.00015 0.00027 0.00019 0.00009 -0.00028 0.00001 0.00021 -0.00021 0.00025 -0.00044 0.00020 -0.00022 -0.00019 0.00041 0.00000 -0.00008 -0.00254 0.00035 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00008 0.00006 -0.00006 -0.00001 -0.00011 -0.00006 0.00006 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00008 0.00011 -0.00009 0.00012 -0.00007 -0.00043 -0.00042 0.00012 -0.00021 0.00001 0.00002 0.00007 -0.00022 0.00023 0.00002 -0.00001 -0.00005 0.00071 -0.00065 -0.00027 0.00003 0.00024 0.00006 0.00013 -0.00019 0.00020 0.00027 -0.00047 0.00008 -0.00040 0.00032 -0.00014 -0.00025 0.00039 0.00070 0.00036 -0.00248 0.00035 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 0.00002 0.00007 0.00006 -0.00006 -0.00001 -0.00010 -0.00005 0.00006 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 2.59754 2.55120 2.58603 1.92484 1.92540 2.26355 2.26151 2.73408 2.66577 2.70482 2.68135 2.06632 2.70000 2.70799 2.06961 2.07052 2.12682 2.05833 2.09803 2.06805 2.08366 2.13147 2.03150 2.12405 2.12764 2.08853 2.09171 2.10294 2.05473 2.12462 2.10384 2.16049 2.02754 2.09515 3.08724 3.12786 3.13962 3.14189 -3.14147 0.00013 -0.00005 3.14156 3.14137 -0.00022 -0.00003 3.14156 -0.00008 3.14151 -3.14156 0.00004 -0.00003 -3.14156 3.14143 -0.00009 0.00010 -3.14155 -3.14156 -0.00002 -0.00006 3.14151 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000086 0.003392 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.285931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 4 5 5 5 7 7 8 8 9 6 9 6 14 15 10 11 6 7 10 8 12 9 11 13 1.3745 1.35 1.3685 1.0185 1.0189 1.198 1.197 1.4467 1.4108 1.4313 1.4189 1.0934 1.4289 1.4329 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 6 6 14 6 6 7 1 1 2 5 5 8 7 7 9 1 1 8 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 14 15 15 7 10 10 2 5 5 8 12 12 9 11 11 8 13 13 118.6328 121.861 117.8932 120.2458 118.5059 119.3833 122.1108 116.3929 121.6915 121.9156 119.6525 119.8308 120.5168 117.7225 121.7547 120.5228 123.7948 116.1841 120.0211 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A20 A21 A22 3 4 3 10 11 10 5 8 5 14 13 14 -1 -1 -2 176.8453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1926 180.0293 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 6 6 14 14 15 15 7 7 10 10 6 6 10 10 5 5 12 12 7 7 11 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 9 9 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 5 8 13 1 5 1 5 1 2 1 2 8 12 8 12 9 11 9 11 1 13 1 -179.9932 0.0077 -0.0033 179.9968 179.9869 -0.014 -0.0027 179.9964 -0.007 179.994 -180.0021 -0.0012 0.0018 -179.9977 179.9968 -0.0027 0.0024 -179.9994 -179.9982 0.0001 -0.0017 179.9982 180.0 -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 0 140.1017 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.339212 0.000000 4.869894 3.664062 0.000000 4.808506 6.725312 6.930751 0.000000 2.465858 2.464361 2.577562 4.846013 0.000000 1.393152 1.370329 3.537109 5.358568 1.434376 0.000000 2.828519 3.712772 3.504236 3.513098 1.401820 2.436983 0.000000 2.427286 4.149031 4.837810 2.579167 2.423439 2.780461 1.400052 0.000000 1.339367 3.566549 5.359980 3.515135 2.782812 2.350202 2.431111 1.423567 0.000000 3.763344 2.914997 1.157247 5.945273 1.420323 2.486429 2.448888 3.725830 4.202910 0.000000 3.708271 5.569533 5.944351 1.156792 3.733260 4.202119 2.457135 1.422376 2.465864 4.905976 0.000000 3.923893 4.620436 3.495370 3.520851 2.166525 3.436442 1.095407 2.170700 3.432162 2.679852 2.701798 0.000000 2.078136 4.417138 6.461363 3.521455 3.884525 3.334069 3.436855 2.201008 1.101908 5.304434 2.714954 4.355544 0.000000 3.275808 1.006812 3.082591 7.356545 2.704368 2.085172 4.086327 4.788359 4.418151 2.625482 6.203455 4.834427 5.339050 0.000000 2.513656 1.011602 4.651430 7.235456 3.375704 2.073907 4.510351 4.708764 3.848587 3.926397 6.096977 5.487971 4.503643 1.728418 0.000000 2.1035498 0.7817130 0.5699211 -9.98387 -9.98207 -9.97173 -9.97100 -9.97064 -9.95679 -0.93418 -0.88075 -0.87120 -0.86265 -0.79514 -0.74877 -0.65040 -0.63461 -0.57207 -0.53549 -0.53155 -0.48122 -0.47048 -0.42593 -0.42306 -0.39713 -0.36760 -0.35740 -0.34048 -0.32594 -0.32160 -0.31109 -0.31043 -0.29079 -0.24916 -0.23143 -0.11181 -0.09551 -0.03573 -0.02250 -0.01567 0.03549 0.05543 0.06061 0.07595 0.09472 0.09903 0.12564 0.13541 0.16359 0.17803 0.20281 0.21619 0.22910 0.24052 0.25821 0.25854 0.26988 0.28623 0.28776 0.30496 0.33037 0.33732 0.33950 0.35468 0.35728 0.37159 0.37976 0.38944 0.39786 0.41394 0.41439 0.43650 0.46220 0.46889 0.47378 0.49437 0.55869 0.56394 0.58621 0.60922 0.62425 0.62749 0.63993 0.64614 0.65278 0.69237 0.73890 0.77332 0.85711 0.87696 0.88616 0.93191 0.94067 0.96453 0.98168 1.03900 1.06298 1.07596 1.08400 1.17568 1.27561 1.32536 1.36408 1.37509 1.47038 22.23842 22.44430 22.56710 22.57784 22.59937 22.66316 22.72073 31.41913 31.47569 31.49271 31.51412 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 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 -14.05792 -14.03827 -14.03793 -14.02345 -10.03471 -9.98387 -9.98207 -9.97173 -9.97100 -9.97064 -9.95679 -0.93418 -0.88075 -0.87120 -0.86265 -0.79514 -0.74877 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-0.42335 2.34165 0.17556 0.48646 -0.96707 -1.28872 0.03093 0.18326 0.37237 0.36066 -0.21735 0.26479 -0.33495 0.08807 -0.07760 -0.07307 0.11103 -0.50960 -0.51454 -0.04268 -0.02025 0.03689 -0.04247 -0.01925 -0.01212 -0.01427 -0.01603 0.01757 0.00091 -0.00538 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15973 0.83035 0.88652 0.74219 0.92450 1.14011 0.86847 -0.10565 0.29439 0.30051 1.15904 0.83133 0.82176 0.73681 0.97223 1.00278 1.18762 0.16830 0.21837 0.51268 1.16036 0.82964 0.94727 0.75230 0.98645 0.91257 0.83872 0.16770 0.17427 0.21345 1.16036 0.82965 0.94726 0.74790 1.05996 0.84215 0.83743 0.15401 0.19437 0.21519 1.17416 0.81413 0.74816 0.34302 0.90849 0.88927 0.88089 -0.10674 -0.14655 0.23566 1.17444 0.81403 0.77646 0.30029 0.85398 0.90695 0.77159 -0.01794 0.16730 0.17809 1.17440 0.81387 0.75782 0.59856 0.91519 0.96639 0.72482 0.03224 0.20437 0.19910 1.17419 0.81412 0.74997 0.36245 0.88769 0.92480 0.85875 -0.14857 -0.24262 0.23175 1.17444 0.81403 0.76981 0.54890 0.91335 0.93392 0.72834 0.18770 0.17111 0.19377 1.17450 0.81361 0.78127 0.30307 0.90667 0.86724 0.81008 0.20417 0.21365 0.20283 1.17451 0.81363 0.78173 0.29962 0.94753 0.82511 0.80844 0.16504 0.24322 0.20137 0.50921 0.20244 0.50993 0.21595 0.49339 0.15531 0.48723 0.16578 3.1405 3.1715 0.0924 4.4642 -77.5478 -63.8660 -63.5741 7.4400 -0.1398 0.2251 -9.2185 4.4633 4.7552 7.4400 -0.1398 0.2251 79.0561 7.9742 -4.8790 -6.5271 76.9656 0.5204 -3.0343 -3.3397 -1.5403 1.7807 -2075.7376 -673.1593 -65.2763 44.0842 -21.5013 72.6548 -0.7874 -17.1823 -3.2769 -422.2476 -299.2552 -128.2027 1.9238 -5.3760 -5.1877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.331193 0.000000 4.873842 3.594412 0.000000 4.877209 6.796661 7.131546 0.000000 2.464095 2.461572 2.628384 4.927616 0.000000 1.374516 1.368514 3.544796 5.431085 1.446749 0.000000 2.843005 3.721867 3.605151 3.591272 1.410776 2.455920 0.000000 2.451541 4.171028 4.942941 2.629789 2.446272 2.803481 1.418899 0.000000 1.349977 3.567541 5.405689 3.568314 2.781843 2.343093 2.437484 1.428897 0.000000 3.752873 2.873793 1.198049 6.066926 1.431323 2.484716 2.487107 3.773291 4.211639 0.000000 3.742376 5.601638 6.087382 1.196965 3.770632 4.235169 2.491274 1.432889 2.484883 4.977700 0.000000 3.936417 4.624490 3.626542 3.609060 2.172672 3.453216 1.093414 2.187337 3.439990 2.728301 2.742199 0.000000 2.080056 4.410900 6.498890 3.554359 3.876757 3.316960 3.436868 2.192504 1.095182 5.305922 2.719663 4.359149 0.000000 3.275757 1.018521 2.962224 7.430756 2.695554 2.093262 4.088817 4.810414 4.423262 2.560104 6.236401 4.828489 5.338876 0.000000 2.478356 1.018915 4.586880 7.279053 3.367961 2.053214 4.508611 4.709432 3.824411 3.892093 6.105036 5.484495 4.469428 1.766653 0.000000 2.1590797 0.7520764 0.5577828 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14778 LenC2= 2618 LenP2D= 9699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.36D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -487.358971966152 -487.318277259022 0.040694707130 -487.443957259622 -0.125680000599 -487.459885109158 -0.015927849537 -487.478244662625 -0.018359553467 -487.479140290734 -0.000895628108 -487.479229818528 -0.000089527794 -487.479238966227 -0.000009147699 -487.479239345805 -0.000000379578 -487.479223882806 0.000015462999 -487.479223803256 0.000000079550 -487.479223938458 -0.000000135202 -487.479223954234 -0.000000015777 -487.479223959066 -0.000000004832 -487.479223959277 -0.000000000211 -487.479223959284 -0.000000000007 -487.479223959293 -0.000000000009 -487.479223959 17 4.855352468165e+02 -2.135613981131e+03 6.619540686823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671104. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23557727e+00 1.24774459e+00 3.63401624e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.017172131 -0.000924598 0.000331914 -0.004632326 -0.003460483 -0.000111330 0.071098587 -0.054118931 0.000967374 -0.083604193 -0.029933405 -0.001950494 0.001775379 0.002325036 0.000050458 -0.007456331 0.016269883 -0.000014326 0.000877629 -0.009526954 -0.000054796 -0.009357318 0.004634878 -0.000147296 -0.004503011 0.002134734 -0.000061800 -0.061679208 0.049728521 -0.000813985 0.073654857 0.026407623 0.001718314 0.000403361 0.001369658 0.000009860 0.002850949 -0.003403061 0.000027180 0.008223968 -0.007943543 0.000099528 -0.004824474 0.006440642 -0.000050602 0.083604193 0.025550991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -487.487167001150 -487.487420283208 -0.000253282058 -487.487422016915 -0.000001733707 -487.487419221170 0.000002795745 -487.487426262789 -0.000007041619 -487.487414271169 0.000011991620 -487.487414297850 -0.000000026681 -487.487414288206 0.000000009644 -487.487414326465 -0.000000038259 -487.487414332905 -0.000000006439 -487.487414333040 -0.000000000136 -487.487414333045 -0.000000000005 -487.487414333050 -0.000000000005 -487.487414333 13 4.850813010138e+02 -2.127438564401e+03 6.581287703636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670563. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 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 -14.059618 -14.046090 -14.039583 -14.031240 -10.035062 -9.986210 -9.985803 -9.978531 -9.976690 -9.975038 -9.964913 -0.936532 -0.869657 -0.864457 -0.850419 -0.791916 -0.746624 -0.651023 -0.633281 -0.571443 -0.536779 -0.529624 -0.482518 -0.470049 -0.425483 -0.424501 -0.397425 -0.362851 -0.353168 -0.335196 -0.329493 -0.317730 -0.313277 -0.306893 -0.288266 -0.251497 -0.232037 -0.116940 -0.098956 -0.050126 -0.031219 -0.031203 0.031018 0.040764 0.059955 0.074693 0.087119 0.095788 0.122767 0.136137 0.155562 0.171426 0.197292 0.215709 0.225905 0.240065 0.253973 0.259692 0.269491 0.284378 0.285752 0.301516 0.317875 0.333055 0.337438 0.354650 0.358422 0.368187 0.378298 0.385382 0.394998 0.413636 0.414713 0.435618 0.457916 0.458160 0.472652 0.493702 0.546334 0.554726 0.581111 0.598775 0.618360 0.619673 0.632221 0.642507 0.646438 0.686856 0.726277 0.764213 0.825014 0.834901 0.872241 0.919567 0.932025 0.941846 0.974821 1.026575 1.047598 1.066196 1.088111 1.176126 1.276156 1.320454 1.350574 1.373928 1.468290 22.233889 22.434426 22.559794 22.567908 22.585126 22.645196 22.704187 31.417358 31.460166 31.474214 31.512336 22.045534 22.048047 22.045776 22.048157 15.956587 15.954909 15.954462 15.947662 15.954678 15.954076 15.947979 1.845426 1.998015 2.139796 2.214807 1.774234 1.772085 1.674814 1.644327 1.531583 1.472468 1.507593 1.595094 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-0.18637 0.06555 -0.15553 -0.77464 -0.34575 -0.37458 0.00431 0.11691 0.47547 0.42256 0.00363 -0.00208 -0.00149 0.00506 -0.00693 0.00532 -0.00603 -0.01188 -0.00569 -0.00460 0.00680 0.00011 -0.00022 -0.00015 -0.00009 -0.00071 0.00077 0.00061 0.00106 0.00027 0.00067 0.00074 0.01222 0.00682 -0.00409 0.00158 -0.01457 0.00991 0.00722 0.02611 -0.03076 -0.03345 -0.07142 0.00233 0.09142 -0.00016 -0.05703 -0.03631 0.00000 0.00000 0.02123 0.00882 -0.01059 0.00353 0.00000 0.00001 0.05308 -0.00001 0.00000 0.00002 0.05720 0.03205 -0.00931 -0.76366 -0.00265 -0.59289 1.55958 0.00203 0.52205 0.40305 -0.30309 -0.29823 -0.78925 -0.03559 -0.00061 -0.57150 -0.20163 -0.77672 0.00067 0.14626 0.29429 0.00099 0.08076 -0.10555 -0.07604 0.00005 0.00016 0.03457 0.09353 -0.27068 -0.39132 -0.26600 -0.06383 0.00014 -0.06059 -0.00041 0.02454 -0.06235 0.00006 0.37368 -0.16594 0.00001 -0.00433 -0.00365 0.40543 0.11555 -0.02428 0.00014 -0.32936 -0.42077 2.32964 0.26972 -0.00683 1.09697 -0.77969 -0.99994 -0.22927 0.31198 0.35220 -0.26111 0.44365 -0.26568 0.06183 -0.08562 -0.03042 0.05860 -0.52383 -0.47835 -0.04575 -0.01851 0.04685 -0.04226 0.01772 -0.01135 -0.01055 -0.01628 0.01574 -0.00214 -0.00310 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15972 0.83037 0.88590 0.74017 0.92480 1.14045 0.87323 -0.10571 0.28933 0.30094 1.15906 0.83132 0.82142 0.74489 0.96984 0.99987 1.18440 0.16877 0.22432 0.50966 1.16047 0.82959 0.95418 0.77736 0.98198 0.87957 0.83340 0.17607 0.19136 0.22935 1.16046 0.82960 0.95473 0.77192 1.03639 0.82763 0.83213 0.16227 0.20878 0.22972 1.17420 0.81415 0.74817 0.35809 0.90200 0.88313 0.87638 -0.11640 -0.14210 0.23894 1.17444 0.81403 0.77791 0.29012 0.85934 0.90669 0.77119 -0.02461 0.17246 0.17825 1.17443 0.81389 0.75851 0.60290 0.90762 0.96468 0.71993 0.03223 0.20126 0.20080 1.17423 0.81416 0.74906 0.37564 0.87924 0.91959 0.85559 -0.15685 -0.23656 0.23640 1.17445 0.81403 0.77052 0.54734 0.91012 0.93367 0.72496 0.19014 0.17010 0.19547 1.17457 0.81368 0.78431 0.34150 0.90134 0.84281 0.79518 0.18492 0.21667 0.21048 1.17457 0.81370 0.78428 0.33305 0.93518 0.80880 0.79418 0.14826 0.24795 0.20895 0.50968 0.20252 0.51270 0.21120 0.48597 0.15729 0.48380 0.16887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C H H H H -0.039208 -0.613555 -0.013309 -0.013632 0.263453 0.080187 -0.376254 0.389517 -0.430811 -0.265452 -0.248909 0.287801 0.276100 0.356742 0.347328 0.00000 1.20155764e+00 1.19689762e+00 3.42907730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0541 3.0422 0.0872 4.3116 -79.3056 -63.4268 -63.9888 7.3299 -0.1733 0.2288 -10.3986 5.4803 4.9182 7.3299 -0.1733 0.2288 77.7897 5.6660 -4.9118 -6.0989 75.6848 0.4095 -2.9602 -3.2703 -1.5565 1.7522 -2192.9680 -654.5882 -66.2006 48.6069 -23.0579 68.0657 -0.8062 -17.9717 -3.1627 -430.7514 -312.8483 -126.3420 2.0290 -5.6535 -4.5113 0 -487.4874143 7.157E-9 1.465E-4 -7.7310778,4.0744853,3.6565924,5.4495964,-0.1288303,0.1700856 C01 [X(C7H4N4)] 1.2015576 1.1968976 0.0342908 @ -0.000005290 0.000059831 0.000001512 -0.000206976 0.000016197 -0.000004968 -0.000377954 0.000219015 -0.000025031 0.000414813 0.000123395 0.000006683 -0.000033422 -0.000107225 -0.000017691 0.000041407 -0.000024026 -0.000000964 0.000102494 0.000081027 -0.000000397 0.000088813 0.000118317 0.000003299 -0.000086595 -0.000114862 -0.000002704 0.000390134 -0.000199383 0.000042931 -0.000470325 -0.000173489 -0.000004379 -0.000047431 -0.000017485 -0.000001313 0.000023122 0.000040117 -0.000000047 0.000067361 0.000011212 0.000001244 0.000099850 -0.000032641 0.000001824 140.1017 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000295912 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/" chk=000295912-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 000295912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000149 0.004720 0.001055 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.312707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.7410692305 118 280 118 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.331193 0.000000 4.873842 3.594413 0.000000 4.877209 6.796661 7.131547 0.000000 2.464095 2.461572 2.628384 4.927616 0.000000 1.374516 1.368514 3.544797 5.431085 1.446750 0.000000 2.843005 3.721866 3.605151 3.591273 1.410775 2.455920 0.000000 2.451542 4.171028 4.942941 2.629789 2.446271 2.803481 1.418899 0.000000 1.349977 3.567541 5.405689 3.568314 2.781843 2.343092 2.437485 1.428897 0.000000 3.752873 2.873793 1.198049 6.066925 1.431323 2.484716 2.487106 3.773291 4.211638 0.000000 3.742377 5.601638 6.087383 1.196965 3.770632 4.235169 2.491274 1.432889 2.484883 4.977700 0.000000 3.936418 4.624491 3.626542 3.609060 2.172672 3.453217 1.093414 2.187337 3.439991 2.728301 2.742199 0.000000 2.080056 4.410899 6.498890 3.554359 3.876756 3.316959 3.436868 2.192503 1.095182 5.305922 2.719663 4.359149 0.000000 3.275756 1.018521 2.962224 7.430756 2.695555 2.093262 4.088816 4.810414 4.423261 2.560104 6.236401 4.828490 5.338875 0.000000 2.478355 1.018915 4.586880 7.279053 3.367961 2.053214 4.508611 4.709432 3.824411 3.892094 6.105036 5.484495 4.469428 1.766652 0.000000 C7H4N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:7,11,10,9,8,5,6,4,3,2,1/CRV:1.3,2.2,3.2,4.3,5.3,6.3,7.3,8.1,9.1,11.2/rA:15N2NN1N1C3C3C3C3C3C2C2HHHH/rB:;;;;s1s2s5;s5;s7;s1s8;s3s5;s4s8;s7;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 2.1590792 0.7520764 0.5577828 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= 2775 NPrTT= 14778 LenC2= 2618 LenP2D= 9699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.36D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -487.376914429263 -487.318368610484 0.058545818780 -487.448529049446 -0.130160438962 -487.467857738488 -0.019328689042 -487.486390956138 -0.018533217650 -487.487370796352 -0.000979840214 -487.487456546604 -0.000085750252 -487.487463504935 -0.000006958330 -487.487464482194 -0.000000977259 -487.487424336816 0.000040145378 -487.487424358794 -0.000000021978 -487.487424367466 -0.000000008672 -487.487424381428 -0.000000013962 -487.487424388253 -0.000000006826 -487.487424388312 -0.000000000058 -487.487424388325 -0.000000000013 -487.487424388329 -0.000000000004 -487.487424388336 -0.000000000007 -487.487424388 18 4.850812409359e+02 -2.127438416193e+03 6.581286816387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25670755. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25660189. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.24D-15 2.08D-09 XBig12= 5.37D+02 1.69D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.24D-15 2.08D-09 XBig12= 2.11D+02 2.89D+00. 45 vectors produced by pass 2 Test12= 6.24D-15 2.08D-09 XBig12= 1.73D+00 1.54D-01. 45 vectors produced by pass 3 Test12= 6.24D-15 2.08D-09 XBig12= 1.67D-03 6.41D-03. 40 vectors produced by pass 4 Test12= 6.24D-15 2.08D-09 XBig12= 4.17D-07 8.91D-05. 11 vectors produced by pass 5 Test12= 6.24D-15 2.08D-09 XBig12= 5.09D-11 8.23D-07. 2 vectors produced by pass 6 Test12= 6.24D-15 2.08D-09 XBig12= 8.38D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.408 0.659 102.829 0.002 -0.001 39.057 395.307 3.470 228.059 0.013 -0.010 55.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT371.700S 2018-04-18T02:02:12.000+02:00 -14.05962 -14.04609 -14.03959 -14.03124 -10.03507 -9.98621 -9.98581 -9.97853 -9.97669 -9.97504 -9.96491 -0.93653 -0.86966 -0.86446 -0.85042 -0.79192 -0.74662 -0.65102 -0.63328 -0.57144 -0.53678 -0.52962 -0.48252 -0.47005 -0.42549 -0.42450 -0.39743 -0.36285 -0.35317 -0.33520 -0.32949 -0.31773 -0.31328 -0.30689 -0.28827 -0.25150 -0.23204 -0.11694 -0.09896 -0.05013 -0.03122 -0.03121 0.03102 0.04076 0.05995 0.07469 0.08712 0.09579 0.12277 0.13613 0.15555 0.17142 0.19728 0.21568 0.22590 0.24006 0.25397 0.25968 0.26948 0.28438 0.28573 0.30151 0.31787 0.33306 0.33743 0.35465 0.35840 0.36819 0.37828 0.38537 0.39500 0.41364 0.41471 0.43562 0.45792 0.45816 0.47265 0.49370 0.54633 0.55472 0.58111 0.59877 0.61836 0.61967 0.63222 0.64251 0.64644 0.68685 0.72628 0.76421 0.82501 0.83490 0.87224 0.91956 0.93203 0.94184 0.97482 1.02656 1.04757 1.06619 1.08810 1.17612 1.27616 1.32045 1.35058 1.37393 1.46827 22.23389 22.43442 22.55979 22.56790 22.58512 22.64519 22.70418 31.41736 31.46017 31.47422 31.51233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C H H H H -0.039175 -0.613536 -0.013295 -0.013637 0.263443 0.080157 -0.376227 0.389534 -0.430856 -0.265470 -0.248901 0.287799 0.276102 0.356738 0.347325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.039175 0.090526 -0.013295 -0.013637 0.263443 0.080157 -0.088428 0.389534 -0.154754 -0.265470 -0.248901 0.00000 1.23562446e+00 1.16221386e+00 -8.49125347e-05 1.72407678e+02 6.59145396e-01 1.02829463e+02 2.39419937e-03 -9.90053901e-04 3.90567899e+01 -6.2922 -0.0007 -0.0006 -0.0003 1.1659 8.5140 95.5902 111.4649 126.3903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.5881 111.4649 126.3900 161.4612 250.4511 364.7451 391.4812 418.6609 467.3220 468.4884 502.8384 515.8684 524.3138 591.4361 595.1558 627.9905 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