Gaussian 09 GINC-KIMIK2027 CBGUSER 000289989 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 138.0611 0 1 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1212.inp" -scrdir="/scratch/" chk=000289989.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 000289989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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 (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 3 4 5 6 6 6 7 7 8 10 10 10 4 9 5 5 8 7 9 14 15 8 9 10 11 12 13 1.4179 1.3931 1.2173 1.2343 1.3352 1.4186 1.3474 1.0253 1.0085 1.4604 1.4123 1.4719 1.1061 1.1014 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 2 2 3 9 9 14 5 5 8 4 4 7 1 1 6 8 8 8 11 11 12 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 8 3 7 7 14 15 15 8 9 9 7 10 10 6 7 7 11 12 13 12 13 13 107.5407 109.1745 124.2571 119.7307 116.0122 118.7249 122.0853 119.1898 128.9277 126.1987 104.8737 109.341 124.9245 125.7345 118.9232 109.07 132.0067 111.0024 113.0302 111.0017 108.004 105.4511 108.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 1 1 2 2 3 3 14 14 15 15 5 5 9 9 5 5 8 8 4 4 4 7 7 7 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 9 9 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 6 7 7 10 8 9 8 9 1 7 1 7 4 10 4 10 1 6 1 6 11 12 13 11 12 13 -0.0005 -179.9996 0.0006 0.0002 -179.9994 -0.0009 179.9982 -179.9963 0.0029 -180.0 -0.0002 0.0034 -179.9968 179.9995 -0.0009 0.0002 179.9998 -179.9998 0.0004 -0.0005 179.9997 -121.5405 -0.0101 121.5191 58.46 179.9904 -58.4804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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= 2485 NPrTT= 13105 LenC2= 2387 LenP2D= 8845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01137 0.01361 0.01445 0.01515 0.01703 0.01843 0.02073 0.02382 0.02387 0.07526 0.07584 0.09967 0.10861 0.15065 0.16004 0.16061 0.16140 0.16634 0.22016 0.25000 0.25020 0.25067 0.28494 0.32739 0.32982 0.33018 0.33540 0.35229 0.37071 0.38118 0.42337 0.43654 0.45336 0.46569 0.51042 0.55335 0.58309 0.69178 0.92441 RFO step: Lambda=-5.86773498D-06. 1 2 3 0.00197877 0.00000194 0.00000000 0.00000164 0.00000005 0.00000005 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 D25 D26 D27 2.89332 2.59935 2.44546 2.49175 2.54775 2.67318 2.54817 1.94274 1.92415 2.73000 2.67561 2.83596 2.08498 2.08159 2.08499 1.88292 1.82311 2.14957 2.09172 2.04189 2.01406 2.12081 2.14832 2.26061 2.16617 1.85641 1.95509 2.07972 2.24837 2.10946 1.90726 2.26647 1.92823 1.92128 1.92823 1.91134 1.86250 1.91134 0.00005 3.14149 -0.00010 0.00002 3.14158 -0.00013 3.14144 -3.14116 0.00041 -3.14142 0.00016 0.00001 3.14159 3.14149 -0.00006 -0.00008 3.14155 -3.14147 0.00013 0.00011 -3.14148 -2.11318 -0.00004 2.11310 1.02837 3.14151 -1.02854 0.00022 0.00013 -0.00030 0.00017 0.00002 0.00123 0.00001 -0.00006 0.00010 -0.00015 -0.00004 -0.00007 -0.00001 0.00002 -0.00001 0.00030 -0.00047 -0.00029 -0.00039 0.00068 -0.00010 0.00002 0.00008 -0.00046 0.00046 0.00000 0.00038 -0.00006 -0.00033 -0.00029 -0.00021 0.00050 -0.00008 -0.00011 -0.00008 0.00009 0.00009 0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00019 0.00063 0.00058 0.00020 -0.00037 -0.00005 0.00007 -0.00002 -0.00033 0.00009 0.00015 -0.00005 -0.00001 -0.00005 0.00026 -0.00035 -0.00037 -0.00020 0.00057 -0.00019 -0.00029 0.00047 -0.00026 0.00018 0.00009 0.00026 -0.00056 0.00029 -0.00015 -0.00026 0.00041 -0.00012 -0.00023 -0.00012 0.00013 0.00023 0.00013 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00022 -0.00023 0.00022 0.00021 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00007 0.00007 0.00000 -0.00006 0.00033 0.00001 -0.00132 -0.00087 -0.00027 0.00300 0.00013 -0.00022 0.00017 0.00002 -0.00051 -0.00051 0.00004 0.00007 0.00004 0.00061 -0.00093 -0.00012 -0.00079 0.00091 -0.00007 0.00053 -0.00046 -0.00077 0.00085 -0.00008 0.00071 0.00082 -0.00153 -0.00060 -0.00031 0.00091 -0.00028 -0.00033 -0.00027 0.00032 0.00027 0.00032 -0.00012 0.00023 0.00023 -0.00003 0.00004 0.00055 0.00053 -0.00105 -0.00107 -0.00029 -0.00029 -0.00001 -0.00001 0.00015 0.00007 0.00017 0.00009 -0.00023 -0.00023 -0.00025 -0.00024 -0.00004 -0.00004 -0.00003 0.00005 0.00005 0.00005 0.00039 0.00020 -0.00069 -0.00029 -0.00007 0.00263 0.00008 -0.00016 0.00015 -0.00031 -0.00042 -0.00036 0.00000 0.00006 0.00000 0.00087 -0.00128 -0.00049 -0.00099 0.00148 -0.00026 0.00025 0.00001 -0.00103 0.00102 0.00000 0.00097 0.00026 -0.00123 -0.00075 -0.00056 0.00131 -0.00040 -0.00056 -0.00039 0.00045 0.00050 0.00045 -0.00012 0.00023 0.00024 -0.00004 0.00004 0.00033 0.00030 -0.00084 -0.00086 -0.00029 -0.00030 0.00000 -0.00002 0.00016 0.00008 0.00019 0.00010 -0.00024 -0.00023 -0.00026 -0.00025 0.00002 -0.00004 -0.00010 0.00012 0.00005 -0.00001 2.89371 2.59955 2.44477 2.49147 2.54768 2.67581 2.54825 1.94258 1.92430 2.72969 2.67519 2.83560 2.08498 2.08166 2.08498 1.88378 1.82183 2.14909 2.09073 2.04336 2.01380 2.12106 2.14833 2.25958 2.16719 1.85641 1.95606 2.07998 2.24714 2.10871 1.90669 2.26778 1.92784 1.92071 1.92784 1.91179 1.86301 1.91179 -0.00008 -3.14146 0.00014 -0.00002 -3.14157 0.00019 -3.14144 3.14119 -0.00045 3.14147 -0.00014 0.00000 3.14157 -3.14153 0.00002 0.00011 -3.14154 3.14147 -0.00010 -0.00015 3.14146 -2.11316 -0.00008 2.11299 1.02849 3.14157 -1.02855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001232 0.000244 0.007669 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.545736e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 5 6 6 6 7 7 8 10 10 10 4 9 5 5 8 7 9 14 15 8 9 10 11 12 13 1.5311 1.3755 1.2941 1.3186 1.3482 1.4146 1.3484 1.0281 1.0182 1.4447 1.4159 1.5007 1.1033 1.1015 1.1033 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 1 2 2 3 9 9 14 5 5 8 4 4 7 1 1 6 8 8 8 11 11 12 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 8 3 7 7 14 15 15 8 9 9 7 10 10 6 7 7 11 12 13 12 13 13 107.8833 104.4563 123.1615 119.847 116.9915 115.397 121.5135 123.0895 129.5235 124.1122 106.3643 112.0183 119.1593 128.8224 120.8631 109.2778 129.8591 110.4797 110.0811 110.4795 109.5119 106.7136 109.5115 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 9 4 4 1 1 2 2 3 3 14 14 15 15 5 5 9 9 5 5 8 8 4 4 4 7 7 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 4 9 9 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 8 6 7 7 10 8 9 8 9 1 7 1 7 4 10 4 10 1 6 1 6 11 12 13 11 12 0.0027 -180.0059 -0.0056 0.0012 -180.0007 -0.0076 -180.0088 180.0248 0.0236 180.0097 0.0093 0.0003 180.0 -180.0056 -0.0034 -0.0046 -180.0024 180.0072 0.0075 0.0063 180.0066 -121.0765 -0.0022 121.0715 58.9212 179.9955 -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 0 138.0611 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.552845 0.000000 4.142774 2.167176 0.000000 1.417944 4.214051 4.509356 0.000000 3.657504 1.217278 1.234267 3.659565 0.000000 2.360468 4.361446 2.857387 3.538225 3.155180 0.000000 2.284939 2.281917 2.252071 2.281907 1.418650 2.521393 0.000000 2.244350 2.940990 3.649895 1.335235 2.597832 3.612662 1.460361 0.000000 1.393051 3.603476 2.794232 2.267550 2.524661 1.347440 1.412345 2.277329 0.000000 3.670357 2.958226 4.429678 2.489931 3.212697 5.014384 2.609602 1.471928 3.707936 0.000000 4.279835 2.738589 4.414316 3.221643 3.214337 5.367191 2.931909 2.134720 4.138185 1.106087 0.000000 4.043351 4.051912 5.490273 2.668455 4.288473 5.758507 3.525554 2.155929 4.414303 1.101374 1.785921 0.000000 4.279765 2.738944 4.414580 3.221524 3.214587 5.367255 2.932026 2.134712 4.138224 1.106087 1.760323 1.785915 0.000000 3.287472 4.136381 2.254082 4.315251 2.931830 1.025285 2.789418 4.117428 2.048103 5.397204 5.630976 6.264851 5.631096 0.000000 2.582782 5.357933 3.838026 3.947859 4.157500 1.008542 3.409471 4.309604 2.067958 5.763343 6.174408 6.397876 6.174448 1.754133 0.000000 1.7319213 1.5507559 0.8223273 -14.06160 -10.05261 -9.97545 -9.97280 -9.91265 -1.17541 -1.08890 -1.00323 -0.90402 -0.83441 -0.77817 -0.69088 -0.66904 -0.58050 -0.57753 -0.51100 -0.50815 -0.50069 -0.49095 -0.44828 -0.44740 -0.41109 -0.38885 -0.37523 -0.35660 -0.33379 -0.28062 -0.27637 -0.27443 -0.25934 -0.24606 -0.22655 -0.11476 -0.05638 0.00592 0.01476 0.03522 0.06782 0.09804 0.11141 0.13396 0.14226 0.15078 0.17529 0.18154 0.19742 0.20892 0.23473 0.24593 0.26517 0.26538 0.28088 0.31187 0.33618 0.35033 0.36507 0.36720 0.37018 0.37964 0.40452 0.45055 0.46986 0.48019 0.51725 0.53451 0.54274 0.54803 0.56458 0.58464 0.61893 0.64182 0.65643 0.70548 0.72241 0.73546 0.74549 0.80083 0.80593 0.85131 0.88618 0.89353 0.92620 0.99394 1.01923 1.04076 1.06709 1.06887 1.09918 1.25064 1.33361 1.35645 1.39524 1.58091 1.69140 1.80542 22.28125 22.49567 22.61413 22.65672 31.32245 31.43548 31.45780 41.45713 41.47143 41.59622 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 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 -18.87519 -18.79803 -18.79530 -14.23099 -14.06829 -14.06160 -10.05261 -9.97545 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0.65189 -0.27591 -0.13831 -0.15197 -0.01005 -0.67844 0.10721 -0.01977 -0.09726 0.00217 -0.00095 -0.00590 0.00592 -0.00042 -0.01485 -0.00038 -0.00607 -0.00097 0.00569 0.00032 0.00006 0.00024 -0.00022 -0.00003 0.00036 -0.00014 0.00092 0.00076 0.00035 0.00032 0.01224 -0.00011 0.00304 -0.00838 -0.01104 -0.00918 -0.02125 -0.06829 0.04067 -0.00002 -0.05493 0.06023 0.06490 0.01820 0.00000 0.06287 0.00000 -0.00045 -0.03424 0.00000 -0.00001 -0.00001 0.07255 -0.01086 0.01344 0.00000 0.00001 -0.00002 -0.14756 0.00004 1.49582 0.11509 1.12119 -0.54295 -0.21396 -0.42664 0.14373 0.00012 -0.41671 0.46612 0.08597 0.00008 1.11492 -0.00146 -0.53736 -0.28919 -0.10517 -0.34719 0.00008 0.33585 0.00031 0.49530 0.31882 -0.27007 0.07293 0.06536 -0.00005 -0.14959 0.00002 -0.19796 -0.02029 0.47687 -0.00009 0.06991 0.44020 -0.00017 0.84111 -0.00037 -0.00050 -1.83383 -1.09601 -0.25316 0.42819 0.32897 -0.07786 1.41251 0.17854 0.59513 -0.72072 -0.00084 0.19451 -0.08659 -0.18881 -0.08489 -0.04523 0.87708 0.17499 -0.39341 -0.15892 -0.03101 0.04055 0.01886 -0.00970 0.01517 0.00282 -0.01116 -0.04038 -0.00618 0.01803 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13258 0.85897 0.97913 0.89514 1.09060 1.01052 1.26755 0.26811 0.23781 0.44893 1.13258 0.85895 0.98029 0.91022 1.28723 1.00615 1.06267 0.37995 0.20738 0.36007 1.13257 0.85900 0.97427 0.91700 1.26440 1.01168 1.08287 0.38986 0.23461 0.38466 1.16024 0.82971 0.93542 0.81694 1.11764 0.69193 0.95376 0.23728 0.00183 0.29533 1.15945 0.83059 0.89920 0.53734 1.02352 0.97442 1.00288 0.17822 0.02097 0.28955 1.15901 0.83137 0.81979 0.73435 1.02330 0.95862 1.18872 0.23815 0.16441 0.50336 1.17409 0.81418 0.74514 0.36400 0.80548 0.89583 0.96810 0.01148 0.02552 0.26889 1.17442 0.81400 0.78168 0.28471 0.84948 0.94454 0.77961 0.05615 -0.11097 0.20693 1.17443 0.81410 0.78800 0.18876 0.79474 0.90796 0.81845 0.03971 0.00649 0.15973 1.17413 0.81437 0.72561 0.70765 0.95649 0.85948 0.94210 0.22188 0.12518 0.21399 0.50191 0.24362 0.50547 0.24621 0.50191 0.24362 0.47004 0.14565 0.48856 0.16349 1.0052 -2.5805 -0.0002 2.7694 -75.3042 -41.1380 -56.6549 -0.9641 0.0012 0.0004 -17.6052 16.5611 1.0441 -0.9641 0.0012 0.0004 -5.0531 -39.8002 -0.0115 11.8152 -8.6766 -0.0063 -5.2097 1.6731 -0.0048 0.0008 -900.5149 -590.6004 -57.9706 -13.9826 0.0265 -11.3776 -0.0130 0.0164 -0.0199 -260.6861 -134.5674 -145.6676 -0.0054 0.0085 -4.3899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.611441 0.000000 4.151939 2.297836 0.000000 1.531079 4.283794 4.619704 0.000000 3.632093 1.294083 1.318579 3.688483 0.000000 2.369239 4.364089 2.756933 3.643426 3.076420 0.000000 2.276552 2.344745 2.330842 2.316268 1.414589 2.504036 0.000000 2.278706 2.978015 3.720206 1.348211 2.586339 3.617024 1.444655 0.000000 1.375514 3.661059 2.807079 2.351526 2.500446 1.348436 1.415869 2.290043 0.000000 3.723080 3.048186 4.587349 2.457949 3.286636 5.056156 2.656600 1.500726 3.760606 0.000000 4.327749 2.843541 4.597201 3.190756 3.313150 5.411099 2.988587 2.151313 4.195686 1.103326 0.000000 4.024297 4.148549 5.616010 2.539856 4.337619 5.744325 3.524202 2.144933 4.401735 1.101532 1.800711 0.000000 4.327741 2.843872 4.597522 3.190726 3.313296 5.411064 2.988641 2.151312 4.195681 1.103327 1.770548 1.800708 0.000000 3.267206 4.033871 2.037426 4.360369 2.760815 1.028054 2.701423 4.043319 2.016005 5.357911 5.594199 6.183384 5.594120 0.000000 2.605114 5.374619 3.731970 4.078359 4.090707 1.018218 3.405157 4.337989 2.071324 5.824517 6.234738 6.398452 6.234688 1.799067 0.000000 1.6757401 1.5311210 0.8041067 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= 109 109 109 109 109 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 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= 2485 NPrTT= 13105 LenC2= 2379 LenP2D= 8808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -544.311530164322 -544.404387509815 -0.092857345494 -544.526759152382 -0.122371642566 -543.988775044878 0.537984107503 -544.509836877060 -0.521061832182 -544.571211881909 -0.061375004849 -544.571868094104 -0.000656212195 -544.572111529992 -0.000243435888 -544.572129214161 -0.000017684169 -544.572133543096 -0.000004328935 -544.572134817081 -0.000001273985 -544.572122302592 0.000012514489 -544.572122370931 -0.000000068339 -544.572122304228 0.000000066702 -544.572122439988 -0.000000135760 -544.572122457112 -0.000000017124 -544.572122457597 -0.000000000485 -544.572122457635 -0.000000000038 -544.572122457639 -0.000000000004 -544.572122457641 -0.000000000002 -544.572122458 20 5.429931279454e+02 -2.350687522262e+03 7.256833848830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19638685. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95493238e-01 -1.01526298e+00 -9.29955622e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.016060096 -0.025931083 -0.000000030 -0.043197426 0.093366461 0.000004309 -0.048205907 -0.086962079 -0.000002797 0.029361971 0.047587967 0.000002043 0.075041915 -0.013018087 0.000002654 -0.011666956 -0.004647746 0.000000670 0.027902079 0.001759041 -0.000004628 -0.016724635 -0.024615353 -0.000000725 -0.009528299 -0.003318074 -0.000000716 -0.000385549 0.020818924 0.000001505 0.000540621 -0.001435781 -0.000680468 0.002572706 -0.003079923 -0.000000665 0.000539174 -0.001434278 0.000679388 0.001311638 0.005273243 0.000000398 0.008498763 -0.004363231 -0.000000937 0.093366461 0.027010386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.592858054739 -544.592922435926 -0.000064381187 -544.592895812410 0.000026623516 -544.592929732930 -0.000033920520 -544.592930740232 -0.000001007303 -544.592931624600 -0.000000884367 -544.592931666863 -0.000000042263 -544.592931675271 -0.000000008409 -544.592931676074 -0.000000000803 -544.592931676119 -0.000000000044 -544.592931676119 -0.000000000001 -544.592931676124 -0.000000000004 -544.592931676 12 5.423546664639e+02 -2.334701599018e+03 7.182031403656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19638087. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1.13263 0.85896 0.98095 0.90358 1.08211 1.00297 1.25613 0.26138 0.28392 0.45214 1.13276 0.85884 0.99008 0.93542 1.25772 0.96653 1.06246 0.39537 0.23375 0.38106 1.13273 0.85890 0.98257 0.94276 1.24896 0.95114 1.09265 0.41941 0.24084 0.41377 1.16054 0.82941 0.95658 0.86712 1.08325 0.62671 0.95927 0.21827 0.03821 0.30770 1.15962 0.83054 0.89033 0.63138 0.99525 0.94641 0.98220 0.16294 0.02905 0.30840 1.15905 0.83132 0.82278 0.74418 1.02989 0.95572 1.17250 0.24287 0.16455 0.49426 1.17410 0.81417 0.74794 0.35222 0.80330 0.89585 0.96765 -0.02184 0.01168 0.25868 1.17445 0.81398 0.78256 0.31389 0.85521 0.94084 0.76308 0.02591 -0.09281 0.20644 1.17443 0.81410 0.79055 0.17685 0.80753 0.91086 0.80288 0.03829 0.00366 0.15809 1.17416 0.81436 0.72743 0.71055 0.95810 0.83997 0.94638 0.21290 0.12088 0.21580 0.50258 0.24106 0.50553 0.24863 0.50258 0.24107 0.46293 0.14830 0.48319 0.16627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C H H H H H -0.214771 -0.213986 -0.283732 -0.047052 0.063875 -0.617117 -0.003752 0.216456 0.322754 -0.720535 0.256359 0.245835 0.256346 0.388777 0.350543 0.00000 6.05315167e-01 -8.69276501e-01 -7.18810304e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5386 -2.2095 -0.0018 2.6924 -76.2284 -41.0938 -56.9306 -0.9167 0.0024 0.0030 -18.1441 16.9905 1.1536 -0.9167 0.0024 0.0030 -1.1122 -35.1429 -0.0213 13.1792 -6.0177 -0.0166 -4.5482 2.3910 -0.0147 -0.0027 -917.3354 -613.4043 -58.1689 -23.1802 0.0301 -27.0656 0.0111 0.0170 -0.0136 -267.5121 -138.2932 -148.4428 0.0014 0.0121 -8.0588 0 -544.5929317 4.429E-9 3.103E-4 -13.489717,12.6320169,0.8577001,-0.6815699,0.0018214,0.0022492 C01 [X(C4H5N3O3)] 0.6053152 -0.8692765 -0.0007188 @ -0.000171598 -0.000091537 -0.000006200 0.000183905 -0.000242529 -0.000022962 -0.000422321 0.000035585 -0.000032715 0.000412880 0.000533357 0.000002783 -0.000994570 0.000185406 0.000071435 0.000196268 -0.000157617 -0.000006209 0.001359278 0.000216004 -0.000023993 -0.000067019 -0.000412709 0.000001817 -0.000547972 -0.000016459 0.000004912 -0.000182775 0.000143057 -0.000000523 0.000016470 -0.000080309 0.000022953 0.000066299 -0.000076482 -0.000000105 0.000016282 -0.000079763 -0.000022838 0.000048299 0.000103190 0.000012013 0.000086574 -0.000059192 -0.000000368 138.0611 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000289989 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H5N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0611 0 1 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11046.inp" -scrdir="/scratch/" chk=000289989-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 000289989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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 (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| 0.001296 0.000309 0.007781 0.002706 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.850195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.5508362768 110 260 110 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 0 138.0611 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.611441 0.000000 4.151939 2.297836 0.000000 1.531078 4.283794 4.619703 0.000000 3.632093 1.294083 1.318578 3.688483 0.000000 2.369239 4.364090 2.756934 3.643425 3.076421 0.000000 2.276551 2.344746 2.330842 2.316267 1.414589 2.504036 0.000000 2.278706 2.978016 3.720205 1.348211 2.586340 3.617024 1.444655 0.000000 1.375514 3.661060 2.807079 2.351525 2.500447 1.348436 1.415869 2.290042 0.000000 3.723079 3.048186 4.587349 2.457949 3.286637 5.056156 2.656601 1.500727 3.760606 0.000000 4.327749 2.843541 4.597201 3.190757 3.313151 5.411099 2.988587 2.151313 4.195686 1.103326 0.000000 4.024297 4.148549 5.616010 2.539856 4.337619 5.744325 3.524202 2.144933 4.401734 1.101532 1.800711 0.000000 4.327740 2.843872 4.597522 3.190727 3.313297 5.411065 2.988642 2.151312 4.195681 1.103327 1.770548 1.800707 0.000000 3.267207 4.033872 2.037427 4.360369 2.760815 1.028054 2.701423 4.043319 2.016006 5.357912 5.594199 6.183384 5.594121 0.000000 2.605115 5.374621 3.731971 4.078359 4.090708 1.018218 3.405157 4.337989 2.071324 5.824517 6.234739 6.398453 6.234689 1.799067 0.000000 C4H5N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,7,9,6,4,5,2,3,1/E:(8,9)/CRV:2.3,3.3,4.3,6.2,8.1,9.1/rA:15OO1O1N2NNC3C3C3CHHHHH/rB:;;s1;s2s3;;s5;s4s7;s1s6s7;s8;s10;s10;s10;s6;s6;/rC:;;;;;;;;;;;;;;; 1.6757399 1.5311208 0.8041066 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= 13105 LenC2= 2379 LenP2D= 8808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -544.317155142462 -544.406836084795 -0.089680942333 -544.474640994132 -0.067804909338 -543.037880771924 1.436760222208 -544.375805444582 -1.337924672658 -544.580485879547 -0.204680434966 -544.588255763030 -0.007769883483 -544.592442012410 -0.004186249380 -544.592902555931 -0.000460543521 -544.592928229243 -0.000025673312 -544.592928868507 -0.000000639264 -544.592912345193 0.000016523314 -544.592912187268 0.000000157925 -544.592912441816 -0.000000254548 -544.592912451964 -0.000000010148 -544.592912460151 -0.000000008187 -544.592912463881 -0.000000003730 -544.592912464427 -0.000000000545 -544.592912464451 -0.000000000024 -544.592912464456 -0.000000000005 -544.592912464458 -0.000000000003 -544.592912464 21 5.423547680570e+02 -2.334701713914e+03 7.182031971153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19638267. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19628867. 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= 6105 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= 5.63D-15 2.08D-09 XBig12= 4.00D+02 1.63D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 3.95D+02 6.58D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 8.80D-01 1.67D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 1.24D-03 5.90D-03. 39 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 3.17D-07 7.41D-05. 8 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 3.29D-11 9.60D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.14D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.582 -6.234 98.302 0.000 -0.004 35.704 238.766 -21.956 262.691 -0.005 -0.011 52.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.300S 2018-04-12T21:33:45.000+02:00 -18.86936 -18.80040 -18.79891 -14.21829 -14.07523 -14.07220 -10.05912 -9.98536 -9.98407 -9.91991 -1.10690 -1.06215 -0.95052 -0.90298 -0.84343 -0.77992 -0.68641 -0.66466 -0.58692 -0.57306 -0.51268 -0.49709 -0.48888 -0.48017 -0.44344 -0.43543 -0.40619 -0.39432 -0.37473 -0.35596 -0.32920 -0.29144 -0.28637 -0.26753 -0.26081 -0.24403 -0.23429 -0.13162 -0.06904 -0.04772 0.01217 0.03245 0.05216 0.09620 0.10066 0.10924 0.12611 0.13373 0.16729 0.17036 0.17847 0.20542 0.23098 0.23143 0.25194 0.26043 0.26132 0.28230 0.31383 0.34544 0.36213 0.36864 0.37024 0.38067 0.39528 0.43764 0.47328 0.47773 0.50813 0.52423 0.53183 0.53694 0.55892 0.57819 0.61495 0.63280 0.65488 0.70051 0.72353 0.73058 0.75906 0.79336 0.81541 0.87385 0.88137 0.89171 0.92308 1.00049 1.02260 1.05004 1.06306 1.07571 1.10613 1.22919 1.32612 1.36950 1.38625 1.55029 1.66704 1.73671 22.27115 22.49400 22.60003 22.64871 31.33320 31.43074 31.44541 41.44482 41.45419 41.55040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C H H H H H -0.214764 -0.214008 -0.283739 -0.047048 0.063944 -0.617134 -0.003819 0.216440 0.322826 -0.720532 0.256361 0.245825 0.256348 0.388770 0.350529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N N C C C C -0.214764 -0.214008 -0.283739 -0.047048 0.063944 0.122165 -0.003819 0.216440 0.322826 0.038003 0.00000 5.33484571e-01 -9.15139194e-01 7.18654530e-04 1.01582293e+02 -6.23442689e+00 9.83017961e+01 1.43106149e-04 -4.34144996e-03 3.57043493e+01 -13.3243 -7.0348 -0.0012 -0.0011 -0.0008 10.8871 96.5908 127.8524 156.0146 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 96.5817 127.8399 156.0077 203.8411 225.3336 273.8910 328.9041 364.2493 433.0107 512.7334 541.1363 578.1560 580.1567 649.8164 690.6671 710.6590 745.6755 746.9455 760.6539 969.9397 1002.1453 1043.0506 1081.2195 1134.5411 1249.8690 1351.2282 1358.3670 1406.4603 1432.0635 1450.9823 1460.2888 1503.3814 1534.0722 1653.7311 3007.7171 3095.4691 3123.0515 3422.6618 3648.4295 8.2046 1.2743 2.7292 4.8737 5.6460 3.0648 5.8452 5.3840 9.3628 1.1499 5.2023 5.8097 5.6810 7.4676 1.4815 11.2405 9.6559 3.6330 7.3142 2.7219 1.6728 1.4955 5.9964 3.7240 7.8613 7.9112 4.2101 1.3295 1.8994 1.0433 3.4847 2.4682 1.2910 6.2016 1.0360 1.0976 1.1012 1.0527 1.0972 0.0451 0.0123 0.0391 0.1193 0.1689 0.1355 0.3726 0.4209 1.0343 0.1781 0.8976 1.1442 1.1266 1.8579 0.4164 3.3447 3.1633 1.1942 2.4934 1.5087 0.9898 0.9586 4.1302 2.8242 7.2356 8.5104 4.5770 1.5495 2.2950 1.2941 4.3782 3.2868 1.7901 9.9928 5.5219 6.1964 6.3281 7.2656 8.6053 0.8910 4.1786 8.4401 8.6843 0.4837 13.2512 0.0447 0.2983 0.0207 147.6692 3.7619 8.3208 3.8671 7.2388 99.7733 5.9833 7.8921 81.0788 11.7518 40.6931 1.2976 6.4540 33.1937 67.9059 66.1667 177.5660 4.3407 32.7749 22.3607 17.6468 197.9598 54.2233 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