Gaussian 09 GINC-KIMIK2068 CBGUSER 000193965 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.077 0 1 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22044.inp" -scrdir="/scratch/" chk=000193965.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 7 3 7 17 6 5 7 8 6 10 9 11 12 13 14 15 16 1.2176 1.3542 1.4282 1.0293 1.3281 1.3573 1.4823 1.4849 1.4539 1.0899 1.4935 1.1036 1.0968 1.1036 1.0969 1.1022 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 3 3 7 2 5 5 7 4 4 6 3 3 5 1 1 2 4 4 4 11 11 12 6 6 6 14 14 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 17 17 6 7 8 8 6 10 10 5 9 9 2 4 4 11 12 13 12 13 13 14 15 16 15 16 16 125.626 114.5321 119.8419 118.4577 119.7349 124.3433 115.9218 119.9724 121.7253 118.3022 121.9961 117.5003 120.5036 117.7135 128.0736 114.2129 110.9969 113.2159 110.9951 107.736 105.8114 107.7365 112.4613 111.243 111.1869 107.5661 107.5877 106.5126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 7 17 3 3 17 17 2 2 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 10 10 3 3 3 5 5 5 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 3 3 7 7 7 7 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 1 4 1 4 5 9 6 10 6 10 1 2 1 2 11 12 13 11 12 13 3 9 3 9 14 15 16 14 15 16 0.0024 179.9941 179.9854 0.0046 -0.0059 -179.9867 -0.005 179.959 0.0075 -179.9868 -179.9956 0.01 -179.9878 -0.0094 0.0152 179.9935 121.303 -0.0071 -121.3167 -58.7001 179.9898 58.6803 -0.0001 -179.963 179.9945 0.0316 178.7763 58.0389 -60.4985 -1.2592 -121.9966 119.466 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 87 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 8942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.56D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.00966 0.01140 0.01268 0.01385 0.01464 0.01522 0.01889 0.01971 0.02287 0.07192 0.07267 0.07336 0.07537 0.15486 0.16000 0.16000 0.16000 0.16000 0.16014 0.16107 0.16164 0.20876 0.23335 0.23969 0.25000 0.25045 0.27126 0.32986 0.33266 0.33287 0.33434 0.33454 0.33512 0.34027 0.34051 0.34235 0.34947 0.36559 0.36970 0.43068 0.49843 0.53283 0.58349 0.84622 RFO step: Lambda=-1.00703943D-06. 1 2 3 0.00169042 0.00000310 0.00000000 0.00000299 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.40208 2.60016 2.68274 1.93638 2.54447 2.62295 2.78558 2.84322 2.73050 2.07126 2.86273 2.08962 2.08325 2.08962 2.08330 2.08624 2.08682 2.25072 1.99951 2.03296 2.02108 2.07032 2.17414 2.03872 2.12607 2.09098 2.06613 2.12125 2.02989 2.13204 2.10407 2.20219 1.97693 1.92519 1.95235 1.92513 1.90692 1.84412 1.90691 1.93670 1.93554 1.93575 1.89158 1.89025 1.87191 0.00013 3.14141 -3.14115 0.00000 0.00076 -3.14127 -0.00033 3.13965 -0.00026 3.14146 -3.14157 0.00015 3.14119 0.00006 -0.00066 3.14140 2.12603 -0.00029 -2.12656 -1.01529 3.14157 1.01530 0.00041 -3.13947 -3.14131 0.00199 3.11171 1.00835 -1.06966 -0.03151 -2.13487 2.07031 0.00002 0.00017 -0.00020 -0.00005 -0.00015 -0.00016 0.00007 -0.00021 0.00019 -0.00003 -0.00021 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00011 -0.00009 0.00020 -0.00003 -0.00001 -0.00003 0.00004 -0.00011 0.00011 0.00000 0.00012 -0.00018 0.00006 0.00003 -0.00017 0.00014 0.00007 0.00010 0.00006 -0.00009 -0.00007 -0.00008 0.00009 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 0.00016 0.00010 -0.00027 0.00001 0.00012 0.00003 -0.00015 -0.00003 -0.00014 -0.00002 0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00010 -0.00009 -0.00003 0.00011 0.00002 -0.00007 0.00005 0.00003 -0.00012 0.00009 -0.00014 -0.00003 0.00016 -0.00005 -0.00006 -0.00005 0.00007 0.00001 0.00007 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00012 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 0.00005 0.00033 -0.00046 -0.00012 -0.00025 -0.00027 0.00021 -0.00061 0.00051 -0.00006 -0.00062 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00009 -0.00041 -0.00070 0.00111 -0.00009 -0.00004 -0.00011 0.00015 -0.00048 0.00056 -0.00008 0.00049 -0.00073 0.00024 0.00016 -0.00070 0.00054 0.00040 0.00066 0.00037 -0.00050 -0.00052 -0.00050 0.00055 -0.00015 -0.00014 -0.00006 -0.00021 -0.00003 -0.00039 -0.00041 -0.00137 0.00102 -0.00134 0.00105 -0.00034 -0.00024 0.00036 0.00031 0.00020 0.00015 0.00162 -0.00093 0.00177 -0.00079 0.00016 0.00007 -0.00001 0.00001 -0.00009 -0.00016 0.00034 0.00023 0.00038 0.00027 -0.00418 -0.00438 -0.00416 -0.00407 -0.00427 -0.00406 0.00021 0.00043 -0.00073 -0.00011 -0.00013 -0.00024 0.00006 -0.00064 0.00037 -0.00008 -0.00057 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 0.00006 -0.00044 -0.00068 0.00112 -0.00018 -0.00013 -0.00013 0.00026 -0.00046 0.00049 -0.00003 0.00052 -0.00085 0.00033 0.00002 -0.00072 0.00070 0.00035 0.00061 0.00032 -0.00043 -0.00051 -0.00043 0.00056 -0.00020 -0.00019 -0.00003 -0.00019 0.00003 -0.00038 -0.00041 -0.00136 0.00101 -0.00133 0.00104 -0.00034 -0.00025 0.00035 0.00031 0.00020 0.00015 0.00160 -0.00092 0.00175 -0.00078 0.00018 0.00007 -0.00003 0.00003 -0.00009 -0.00018 0.00033 0.00024 0.00038 0.00028 -0.00430 -0.00451 -0.00429 -0.00421 -0.00441 -0.00420 2.40229 2.60059 2.68202 1.93627 2.54435 2.62271 2.78564 2.84258 2.73087 2.07118 2.86216 2.08959 2.08323 2.08959 2.08324 2.08622 2.08688 2.25028 1.99883 2.03408 2.02089 2.07019 2.17401 2.03898 2.12561 2.09147 2.06610 2.12177 2.02905 2.13237 2.10409 2.20147 1.97762 1.92554 1.95295 1.92546 1.90649 1.84361 1.90648 1.93726 1.93534 1.93557 1.89155 1.89006 1.87194 -0.00025 3.14100 3.14068 0.00101 -0.00057 -3.14023 -0.00067 3.13940 0.00009 -3.14141 -3.14138 0.00030 -3.14039 -0.00086 0.00109 3.14062 2.12621 -0.00022 -2.12659 -1.01526 3.14149 1.01512 0.00075 -3.13923 -3.14093 0.00227 3.10740 1.00384 -1.07395 -0.03572 -2.13928 2.06612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000080 0.007659 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.442604e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 7 3 7 17 6 5 7 8 6 10 9 11 12 13 14 15 16 1.2711 1.3759 1.4196 1.0247 1.3465 1.388 1.4741 1.5046 1.4449 1.0961 1.5149 1.1058 1.1024 1.1058 1.1024 1.104 1.1043 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 3 3 7 2 5 5 7 4 4 6 3 3 5 1 1 2 4 4 4 11 11 12 6 6 6 14 14 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 17 17 6 7 8 8 6 10 10 5 9 9 2 4 4 11 12 13 12 13 13 14 15 16 15 16 16 128.9566 114.5633 116.4801 115.7993 118.6206 124.5693 116.8101 121.8151 119.8043 118.3807 121.5389 116.3043 122.1567 120.5543 126.1762 113.2695 110.3052 111.8612 110.302 109.2584 105.6602 109.258 110.9646 110.8982 110.9106 108.3797 108.3035 107.2526 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 17 3 3 17 17 2 2 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 10 10 3 3 3 5 5 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 3 3 7 7 7 7 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 6 6 1 4 1 4 5 9 6 10 6 10 1 2 1 2 11 12 13 11 12 13 3 9 3 9 14 15 16 14 15 0.0076 179.9896 180.0252 0.0001 0.0435 -179.9816 -0.0187 179.8887 -0.0149 -180.0074 -179.999 0.0086 -180.0232 0.0036 -0.0379 179.9889 121.8123 -0.0167 -121.8431 -58.172 179.9989 58.1726 0.0236 -179.8784 -179.9838 0.1142 178.2877 57.7742 -61.2867 -1.8055 -122.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.267090 0.000000 3.534538 1.354193 0.000000 2.430165 2.444102 2.836114 0.000000 3.607500 2.744081 2.433903 1.357304 0.000000 4.028726 2.304720 1.328110 2.434699 1.453881 0.000000 1.217566 1.428224 2.475246 1.482317 2.456695 2.818986 0.000000 2.906818 3.787149 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85927 0.96877 0.83513 1.10572 1.26530 1.04632 0.24749 0.40032 0.37565 1.15928 0.83098 0.84132 0.73869 0.92478 1.00635 1.13698 0.09139 0.24697 0.44527 1.15985 0.83018 0.89742 0.76712 0.93559 1.08111 0.86878 0.02800 0.13394 0.26709 1.17439 0.81400 0.76444 0.34917 0.94282 0.89402 0.75480 -0.13064 -0.09377 0.21186 1.17439 0.81396 0.75659 0.53264 0.92848 0.93863 0.75737 0.06438 0.22763 0.23326 1.17435 0.81415 0.76698 0.33783 0.92947 0.85595 0.79598 -0.02439 0.01527 0.21681 1.17445 0.81398 0.78989 0.21047 0.84654 0.90691 0.77606 0.06177 0.12495 0.16744 1.17415 0.81433 0.72373 0.73144 0.91007 0.90712 0.93613 0.17491 0.19192 0.23626 1.17416 0.81432 0.72646 0.70417 0.87824 0.93338 0.93787 0.14078 0.21323 0.23369 0.51670 0.23086 0.50466 0.24397 0.51276 0.26313 0.50466 0.24398 0.51304 0.26272 0.50714 0.24489 0.50725 0.24486 0.48475 0.16750 2.3737 -2.4431 -0.0071 3.4064 -58.4743 -47.5813 -53.5438 2.0118 -0.0007 0.0111 -5.2745 5.6185 -0.3440 2.0118 -0.0007 0.0111 26.3682 17.5631 -0.2147 -2.7341 -20.3178 -0.1018 -3.0615 5.6879 0.0010 0.0033 -1048.8668 -426.9707 -65.6322 26.9248 -0.0579 -13.5066 -0.3519 -0.3475 -0.4457 -273.6624 -171.9213 -98.9074 -0.1567 0.0379 1.7394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.337917 0.000000 3.643595 1.375943 0.000000 2.449615 2.416959 2.881135 0.000000 3.658592 2.701130 2.436419 1.388006 0.000000 4.122515 2.306266 1.346476 2.475667 1.444919 0.000000 1.271124 1.419647 2.522873 1.474063 2.461610 2.856589 0.000000 2.920216 3.790753 4.385027 1.504568 2.561280 3.886574 2.537168 0.000000 5.635238 3.686489 2.432220 3.867704 2.590891 1.514893 4.371061 5.152137 0.000000 4.584811 3.796121 3.404441 2.154122 1.096062 2.189683 3.464656 2.801314 2.790390 0.000000 2.880224 4.123268 4.868069 2.154338 3.285066 4.513163 2.808177 1.105781 5.816882 3.577122 0.000000 4.007418 4.587172 4.925531 2.171234 2.705273 4.146174 3.482195 1.102409 5.176830 2.488836 1.800609 0.000000 2.879775 4.123324 4.868191 2.154295 3.285192 4.513237 2.808130 1.105780 5.816209 3.577309 1.762276 1.800604 0.000000 6.159801 4.473929 3.358710 4.070755 2.685608 2.169177 4.892911 5.128029 1.102433 2.428326 5.835897 4.917048 5.844525 0.000000 6.094060 4.030579 2.733105 4.518209 3.328570 2.169526 4.866606 5.834266 1.103993 3.574550 6.350142 5.901838 6.586965 1.789323 0.000000 6.094593 4.045983 2.757397 4.502135 3.307781 2.169911 4.866166 5.809683 1.104296 3.540704 6.570114 5.869067 6.321905 1.788711 1.778039 0.000000 2.528956 1.024686 2.028644 3.347400 3.725597 3.209334 2.088693 4.612579 4.459436 4.820180 4.830098 5.494051 4.830251 5.344628 4.675741 4.699892 0.000000 2.9720627 1.3228513 0.9260017 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 8910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.64D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.384310243295 -417.199170555896 0.185139687400 -417.539774130794 -0.340603574898 -417.588045555947 -0.048271425153 -417.608472478856 -0.020426922910 -417.614535521037 -0.006063042181 -417.614926865928 -0.000391344891 -417.614977534048 -0.000050668120 -417.614986506401 -0.000008972353 -417.614932236074 0.000054270327 -417.614932092789 0.000000143285 -417.614932374735 -0.000000281946 -417.614932405662 -0.000000030927 -417.614932432401 -0.000000026739 -417.614932433402 -0.000000001001 -417.614932433499 -0.000000000098 -417.614932433510 -0.000000000011 -417.614932433516 -0.000000000006 -417.614932434 18 4.160390884257e+02 -1.835568975258e+03 5.711487038268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083289. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.33899677e-01 -9.61183953e-01 -2.79808971e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.073883967 0.019935062 0.000003776 0.000788686 -0.010716685 -0.000059351 0.018426383 0.014509013 0.000097354 -0.020009674 0.010192779 -0.000023024 0.025118915 0.007119416 -0.000007814 -0.007910896 -0.015865818 0.000101230 0.059294925 -0.009769851 0.000030437 -0.011765136 -0.006460868 -0.000016162 0.013497029 0.002456000 0.000053152 -0.000108400 -0.003710505 0.000002231 -0.001599455 0.001524434 0.000884763 0.003820711 -0.003097024 -0.000005468 -0.001592749 0.001528388 -0.000874893 -0.001623141 -0.003745492 0.000033532 0.000693184 0.001032117 0.001417265 0.000840734 0.000879012 -0.001625359 -0.003987147 -0.005809981 -0.000011669 0.073883967 0.015418976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.622396285450 -417.622417177844 -0.000020892394 -417.622342980441 0.000074197402 -417.622448405393 -0.000105424951 -417.622452639065 -0.000004233672 -417.622452873922 -0.000000234858 -417.622452916037 -0.000000042115 -417.622452921359 -0.000000005322 -417.622452921531 -0.000000000172 -417.622452921562 -0.000000000031 -417.622452921567 -0.000000000005 -417.622452922 11 4.156502946342e+02 -1.826493159688e+03 5.668393449636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082554. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734683 -14.077866 -14.053011 -10.006444 -9.962402 -9.945136 -9.935758 -9.907199 -9.903064 -0.971086 -0.924905 -0.787110 -0.757242 -0.679344 -0.648262 -0.608421 -0.560096 -0.500113 -0.480289 -0.427075 -0.419131 -0.384447 -0.381480 -0.369227 -0.366785 -0.363250 -0.350902 -0.334342 -0.311432 -0.275332 -0.259851 -0.205709 -0.204117 -0.096403 -0.041546 0.061531 0.064780 0.076442 0.094781 0.105151 0.120233 0.133752 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13252 0.85918 0.97266 0.85913 1.05577 1.26645 1.05198 0.26409 0.42192 0.39454 1.15930 0.83099 0.84193 0.73518 0.92115 1.01275 1.12854 0.09326 0.24980 0.44366 1.15998 0.83005 0.90674 0.79653 0.90050 1.07450 0.86805 0.03303 0.14128 0.27062 1.17445 0.81401 0.76551 0.37202 0.92993 0.89666 0.73710 -0.12721 -0.09695 0.21292 1.17441 0.81399 0.75600 0.53846 0.91789 0.93731 0.75757 0.05559 0.22228 0.23949 1.17439 0.81413 0.76852 0.35478 0.92635 0.85142 0.78477 -0.02790 0.00330 0.21918 1.17450 0.81402 0.78707 0.23503 0.83603 0.89973 0.76942 0.04849 0.13478 0.17988 1.17418 0.81434 0.72407 0.73330 0.90331 0.89986 0.93599 0.17052 0.18849 0.23510 1.17419 0.81434 0.72595 0.71098 0.86628 0.93175 0.93791 0.13814 0.21163 0.23123 0.51393 0.24124 0.50309 0.24384 0.51060 0.27202 0.50309 0.24384 0.51044 0.26736 0.50611 0.24497 0.50612 0.24505 0.48758 0.16372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.278241 -0.416573 0.018721 0.321554 -0.412991 0.131041 0.121055 -0.779156 -0.742394 0.244825 0.253065 0.217378 0.253073 0.222194 0.248927 0.248824 0.348696 0.00000 1.09902441e+00 -1.03081890e+00 -3.48653296e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7934 -2.6201 -0.0089 3.8299 -58.7630 -48.0678 -53.7817 2.4034 -0.0093 0.0189 -5.2255 5.4697 -0.2442 2.4034 -0.0093 0.0189 31.0247 15.8563 -0.3078 -2.2379 -21.8372 -0.1504 -2.5720 5.4574 0.0060 0.0069 -1085.3387 -429.9656 -66.1605 31.9034 -0.1910 -13.4731 -0.4912 -0.5166 -0.5914 -281.5445 -177.7939 -98.8774 -0.1557 0.0456 2.2485 0 -417.6224529 6.389E-9 1.559E-4 -3.8850297,4.0665988,-0.1815691,1.7868506,-0.0069117,0.0140281 C01 [X(C6H8N2O1)] 1.0990244 -1.0308189 -0.0034865 @ -0.000048645 -0.000069259 0.000033556 -0.000578155 0.000057132 0.000013824 0.000319358 -0.000155380 0.000053070 -0.000121706 -0.000160324 0.000025809 -0.000307341 -0.000255157 -0.000042469 0.000127284 0.000200499 0.000007272 0.000408625 0.000158655 -0.000085379 0.000347936 0.000251944 0.000002109 -0.000245679 0.000070717 0.000027492 0.000043023 0.000037945 -0.000001560 -0.000037525 -0.000054691 -0.000028822 -0.000083866 -0.000037294 0.000000133 -0.000036004 -0.000053387 0.000028313 0.000054111 0.000023308 0.000025345 0.000001623 0.000034468 -0.000015494 0.000001557 -0.000028406 -0.000045021 0.000155403 -0.000020771 0.000001821 116.077 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000193965 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22386.inp" -scrdir="/scratch/" chk=000193965-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 000193965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000158 0.055003 0.014544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.222596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 426.3810660366 106 248 106 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.337917 0.000000 3.643595 1.375943 0.000000 2.449616 2.416960 2.881136 0.000000 3.658592 2.701130 2.436419 1.388006 0.000000 4.122515 2.306265 1.346476 2.475667 1.444919 0.000000 1.271124 1.419647 2.522873 1.474064 2.461611 2.856588 0.000000 2.920216 3.790753 4.385026 1.504567 2.561280 3.886574 2.537169 0.000000 5.635238 3.686490 2.432221 3.867704 2.590892 1.514894 4.371061 5.152137 0.000000 4.584811 3.796121 3.404441 2.154122 1.096062 2.189684 3.464657 2.801314 2.790391 0.000000 2.880224 4.123268 4.868068 2.154337 3.285066 4.513163 2.808177 1.105781 5.816882 3.577122 0.000000 4.007418 4.587173 4.925530 2.171233 2.705273 4.146174 3.482195 1.102409 5.176831 2.488836 1.800609 0.000000 2.879775 4.123324 4.868191 2.154295 3.285192 4.513237 2.808130 1.105779 5.816209 3.577309 1.762276 1.800604 0.000000 6.159801 4.473929 3.358710 4.070755 2.685608 2.169177 4.892911 5.128029 1.102433 2.428326 5.835896 4.917048 5.844525 0.000000 6.094060 4.030579 2.733105 4.518210 3.328570 2.169526 4.866606 5.834266 1.103993 3.574551 6.350142 5.901838 6.586965 1.789324 0.000000 6.094592 4.045983 2.757397 4.502135 3.307781 2.169911 4.866165 5.809683 1.104296 3.540705 6.570114 5.869067 6.321904 1.788711 1.778040 0.000000 2.528955 1.024686 2.028643 3.347401 3.725597 3.209334 2.088692 4.612579 4.459436 4.820180 4.830098 5.494051 4.830251 5.344628 4.675741 4.699892 0.000000 C6H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,5,4,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17O1NN2C3C3C3C3CCHHHHHHHH/rB:;s2;;s4;s3s5;s1s2s4;s4;s6;s5;s8;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 2.9720622 1.3228513 0.9260017 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 8910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.64D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.391114713049 -417.335245822928 0.055868890121 -417.355456840593 -0.020211017665 -417.319343577158 0.036113263435 -417.612629847910 -0.293286270751 -417.618326886914 -0.005697039004 -417.621700668452 -0.003373781539 -417.622347407053 -0.000646738600 -417.622444007038 -0.000096599985 -417.622489804404 -0.000045797366 -417.622494000339 -0.000004195934 -417.622453317268 0.000040683070 -417.622453081824 0.000000235444 -417.622453451417 -0.000000369593 -417.622453470542 -0.000000019125 -417.622453496167 -0.000000025625 -417.622453498968 -0.000000002801 -417.622453499056 -0.000000000088 -417.622453499081 -0.000000000025 -417.622453499079 0.000000000002 -417.622453499 20 4.156502885162e+02 -1.826493153233e+03 5.668393451813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082730. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17077210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 2.99D+02 9.95D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 1.85D+02 3.13D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 5.73D-01 1.07D-01. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 2.30D-04 2.93D-03. 33 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 3.86D-08 2.43D-05. 6 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 2.58D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 4.03D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.380 2.289 84.883 0.037 0.019 44.089 247.778 8.552 172.420 0.013 0.060 67.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.100S 2017-10-21T19:25:58.000+02:00 -18.73468 -14.07787 -14.05301 -10.00644 -9.96240 -9.94514 -9.93576 -9.90720 -9.90306 -0.97109 -0.92491 -0.78711 -0.75724 -0.67934 -0.64826 -0.60842 -0.56010 -0.50011 -0.48029 -0.42707 -0.41913 -0.38445 -0.38148 -0.36923 -0.36679 -0.36325 -0.35090 -0.33434 -0.31143 -0.27533 -0.25985 -0.20571 -0.20412 -0.09640 -0.04155 0.06153 0.06478 0.07644 0.09478 0.10515 0.12023 0.13375 0.15401 0.15430 0.16535 0.17326 0.18026 0.18824 0.23052 0.23268 0.23774 0.24109 0.25220 0.26555 0.27369 0.29234 0.29897 0.33864 0.35854 0.36443 0.36849 0.39574 0.40751 0.41141 0.43876 0.44635 0.44719 0.48110 0.51004 0.52510 0.54007 0.60113 0.62423 0.62876 0.65537 0.69319 0.77469 0.79097 0.82705 0.84440 0.85592 0.88183 0.93310 0.94792 0.98788 1.00020 1.04512 1.05223 1.06917 1.08497 1.11844 1.20318 1.27009 1.29633 1.33796 1.43835 1.70373 22.30128 22.50160 22.55278 22.61260 22.63447 22.71128 31.40285 31.50468 41.56664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.278242 -0.416578 0.018729 0.321551 -0.412992 0.131037 0.121063 -0.779161 -0.742397 0.244825 0.253067 0.217378 0.253076 0.222195 0.248927 0.248825 0.348695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.278242 -0.067882 0.018729 0.321551 -0.168166 0.131037 0.121063 -0.055639 -0.022451 0.00000 1.10541424e+00 1.02397189e+00 1.06404445e-03 1.15379571e+02 2.28913010e+00 8.48829637e+01 3.71542738e-02 1.93453334e-02 4.40891022e+01 -126.5654 -8.3617 -0.0010 -0.0008 -0.0006 13.1098 14.9194 114.2979 115.9758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -126.5609 114.2958 115.9711 191.5845 258.5982 312.9503 335.6102 407.7896 450.2343 499.1656 548.9923 579.9950 705.1439 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