Gaussian 09 GINC-KIMIK2030 CBGUSER 000100562 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.0605 0 1 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29699.inp" -scrdir="/scratch/" chk=000100562.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 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 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 16 9 10 11 8 9 13 8 10 14 9 10 15 11 12 1.3554 0.981 1.2316 1.2315 1.2221 1.4412 1.3855 1.0156 1.4414 1.3855 1.0156 1.3981 1.3982 1.0162 1.4943 1.0938 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 11 8 8 9 8 8 10 9 9 10 5 5 5 6 6 11 2 2 5 3 3 6 1 1 4 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 16 9 13 13 10 14 14 10 15 15 6 11 12 11 12 12 5 7 7 6 7 7 4 8 8 111.9429 122.3027 118.7593 118.415 122.2854 118.775 118.4134 126.9604 116.3512 116.3552 114.0944 107.3009 108.5971 106.667 108.5955 111.6269 122.8262 122.5488 114.6016 122.8187 122.5541 114.6032 124.2614 110.6872 125.0513 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 D33 D34 D35 D36 16 16 9 9 9 13 13 13 8 8 13 13 10 10 10 14 14 14 8 8 14 14 10 10 15 15 9 9 15 15 5 5 6 6 12 12 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 4 8 6 11 12 6 11 12 2 7 2 7 5 11 12 5 11 12 3 7 3 7 2 5 2 5 3 6 3 6 1 4 1 4 1 4 0.0401 179.9268 -24.5241 93.4042 -145.792 163.9067 -78.165 42.6388 -172.0041 9.7163 -0.4071 -178.6867 24.5722 -93.7185 145.8409 -163.8849 77.8243 -42.6162 171.9315 -9.8078 0.3593 178.62 -170.8469 7.4381 2.2419 -179.4731 170.8741 -7.3918 -2.2145 179.5197 118.9799 -61.1345 -118.3643 61.5214 0.1107 179.9963 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 87 100 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2786 LenP2D= 10261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.32D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00861 0.01381 0.01445 0.01674 0.01723 0.01788 0.01805 0.02277 0.03751 0.04560 0.05989 0.06498 0.06770 0.13438 0.15055 0.15918 0.16501 0.16895 0.17931 0.21396 0.22507 0.24068 0.24971 0.24995 0.27439 0.32870 0.34501 0.37096 0.38234 0.43415 0.44033 0.44931 0.45047 0.45254 0.46573 0.47916 0.50795 0.52661 0.86370 0.90448 0.95155 RFO step: Lambda=-4.22502872D-07. 1 2 3 0.00148895 0.00000201 0.00000000 0.00000274 0.00000235 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 D33 D34 D35 D36 2.64673 1.88257 2.37673 2.37679 2.35073 2.76453 2.64023 1.92731 2.76507 2.64025 1.92733 2.66624 2.66602 1.93026 2.94879 2.08327 1.92704 2.15715 2.08315 2.02060 2.15720 2.08311 2.02093 2.20944 2.03421 2.03426 1.90609 1.92866 1.91346 1.92726 1.91283 1.87533 2.15455 2.14305 1.98481 2.15437 2.14328 1.98477 2.16341 1.91153 2.20824 -0.00074 3.13926 -0.58373 1.53961 -2.67975 2.79284 -1.36702 0.69681 -2.91685 0.26622 -0.00255 -3.10266 0.58328 -1.54090 2.67968 -2.79156 1.36745 -0.69515 2.91725 -0.26534 0.00132 3.10191 -2.96826 0.13216 0.05881 -3.12396 2.96835 -0.13254 -0.05872 3.12358 2.10056 -1.04268 -2.07184 1.06810 0.01358 -3.12966 -0.00021 0.00009 0.00009 0.00010 0.00042 0.00004 -0.00007 0.00004 0.00009 -0.00007 0.00004 0.00009 0.00008 0.00003 0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00013 0.00008 0.00008 0.00030 0.00018 0.00004 0.00008 0.00023 0.00005 0.00008 0.00016 0.00016 0.00012 0.00009 0.00011 -0.00011 0.00005 -0.00013 0.00010 0.00005 -0.00013 0.00013 0.00007 -0.00005 -0.00004 -0.00037 0.00012 0.00007 0.00008 0.00001 0.00009 0.00010 0.00007 -0.00018 0.00009 0.00008 -0.00017 0.00014 0.00000 -0.00013 0.00013 -0.00029 -0.00088 -0.00094 -0.00071 -0.00106 -0.00112 -0.00089 0.00024 0.00041 0.00039 0.00056 0.00082 0.00086 0.00069 0.00110 0.00113 0.00097 -0.00027 -0.00030 -0.00051 -0.00054 0.00052 0.00035 0.00037 0.00020 -0.00042 -0.00039 -0.00028 -0.00025 0.00098 0.00055 0.00065 0.00022 0.00076 0.00033 -0.00052 0.00002 -0.00003 -0.00002 0.00022 0.00004 -0.00014 -0.00002 0.00018 -0.00015 -0.00002 0.00010 0.00007 -0.00004 -0.00017 -0.00006 -0.00001 0.00000 0.00009 0.00021 -0.00001 0.00008 0.00026 -0.00004 0.00001 0.00002 0.00025 0.00005 -0.00005 -0.00020 -0.00013 0.00009 0.00002 -0.00007 0.00008 0.00001 -0.00005 0.00004 0.00000 0.00026 -0.00025 -0.00022 -0.00028 0.00080 0.00075 0.00085 -0.00082 -0.00088 -0.00077 -0.00015 -0.00092 0.00141 0.00064 -0.00065 -0.00074 -0.00065 0.00110 0.00101 0.00111 0.00060 0.00066 -0.00108 -0.00101 0.00010 0.00087 -0.00006 0.00071 -0.00067 -0.00074 -0.00051 -0.00057 0.00223 0.00218 0.00244 0.00239 0.00222 0.00216 -0.00058 0.00016 0.00005 0.00006 0.00052 0.00022 -0.00010 0.00007 0.00040 -0.00010 0.00007 0.00026 0.00022 0.00008 -0.00007 0.00004 -0.00013 0.00006 -0.00003 0.00031 0.00004 -0.00006 0.00039 0.00003 -0.00004 -0.00002 -0.00012 0.00017 0.00002 -0.00012 -0.00013 0.00018 0.00011 0.00000 -0.00010 0.00010 0.00002 -0.00012 0.00013 0.00025 -0.00038 -0.00010 -0.00057 -0.00008 -0.00020 0.00014 -0.00188 -0.00200 -0.00166 0.00009 -0.00051 0.00180 0.00119 0.00017 0.00012 0.00004 0.00220 0.00214 0.00207 0.00032 0.00035 -0.00159 -0.00155 0.00062 0.00122 0.00031 0.00091 -0.00110 -0.00113 -0.00079 -0.00082 0.00321 0.00272 0.00309 0.00261 0.00298 0.00249 2.64615 1.88273 2.37677 2.37685 2.35125 2.76475 2.64013 1.92738 2.76547 2.64015 1.92739 2.66651 2.66625 1.93034 2.94872 2.08332 1.92692 2.15722 2.08312 2.02091 2.15724 2.08305 2.02132 2.20947 2.03417 2.03424 1.90597 1.92883 1.91348 1.92714 1.91270 1.87552 2.15466 2.14305 1.98471 2.15447 2.14330 1.98465 2.16355 1.91178 2.20785 -0.00084 3.13869 -0.58380 1.53941 -2.67961 2.79096 -1.36902 0.69515 -2.91676 0.26571 -0.00075 -3.10146 0.58345 -1.54079 2.67973 -2.78936 1.36959 -0.69308 2.91758 -0.26499 -0.00027 3.10035 -2.96765 0.13338 0.05912 -3.12305 2.96725 -0.13367 -0.05951 3.12276 2.10377 -1.03996 -2.06875 1.07071 0.01656 -3.12717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000063 0.006381 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.064691e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 16 9 10 11 8 9 13 8 10 14 9 10 15 11 12 1.4006 0.9962 1.2577 1.2577 1.244 1.4629 1.3971 1.0199 1.4632 1.3972 1.0199 1.4109 1.4108 1.0214 1.5604 1.1024 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-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 A24 A25 11 8 8 9 8 8 10 9 9 10 5 5 5 6 6 11 2 2 5 3 3 6 1 1 4 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 16 9 13 13 10 14 14 10 15 15 6 11 12 11 12 12 5 7 7 6 7 7 4 8 8 110.4114 123.5958 119.3559 115.7721 123.5984 119.3533 115.7906 126.5917 116.5518 116.5547 109.2109 110.5042 109.633 110.424 109.5971 107.4487 123.4465 122.7877 113.721 123.4362 122.8009 113.7192 123.9545 109.5227 126.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D33 D34 D35 16 16 9 9 9 13 13 13 8 8 13 13 10 10 10 14 14 14 8 8 14 14 10 10 15 15 9 9 15 15 5 5 6 6 12 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 4 8 6 11 12 6 11 12 2 7 2 7 5 11 12 5 11 12 3 7 3 7 2 5 2 5 3 6 3 6 1 4 1 4 1 -0.0423 179.8662 -33.445 88.2129 -153.5383 160.0177 -78.3243 39.9244 -167.1235 15.2533 -0.1459 -177.7691 33.4193 -88.2872 153.5346 -159.9446 78.349 -39.8292 167.1464 -15.2031 0.0756 177.7261 -170.0689 7.5722 3.3694 -178.9896 170.0737 -7.5938 -3.3644 178.9681 120.3534 -59.741 -118.7077 61.1978 0.7781 -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|-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 0 154.0605 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 5.377127 0.000000 5.360853 4.603188 0.000000 2.279443 4.211102 4.197165 0.000000 3.310601 2.299202 4.052137 2.907630 0.000000 3.297520 4.052232 2.299073 2.898248 2.418795 0.000000 4.769139 2.307490 2.307500 3.382129 2.342459 2.342573 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-0.03622 0.00183 0.00879 -0.01191 0.00004 -0.01865 0.00366 0.58648 -0.26348 -0.00234 -0.35660 1.51144 -0.00829 -0.29667 0.00101 -0.02480 -0.35846 -0.07423 -0.46734 -1.08873 -0.00155 -0.53731 -0.74740 -0.47052 -0.05213 0.51213 -0.02510 0.02200 0.30886 0.04539 -0.33842 0.01632 0.43920 -0.20807 -0.02403 -0.00036 0.00749 -0.08501 0.00037 0.01504 0.00344 -0.00293 -0.00109 -0.00008 0.00165 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 O 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 N 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 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 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 N 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|16 H 1S|2S 1.13230 0.85943 0.95365 0.86350 1.01417 1.25694 1.20556 0.19503 0.50750 0.40716 1.13247 0.85924 0.97281 0.83597 1.18904 1.11199 1.10138 0.37517 0.27449 0.38561 1.13247 0.85924 0.97280 0.83590 1.19262 1.10810 1.10178 0.37853 0.27073 0.38576 1.13250 0.85916 0.97853 0.83482 1.29319 1.01969 1.08051 0.43344 0.35668 0.19516 1.15905 0.83129 0.82017 0.68051 1.01009 0.96952 1.17477 0.18014 0.14593 0.39100 1.15905 0.83129 0.82020 0.68025 1.01179 0.96819 1.17432 0.18376 0.14281 0.39087 1.15909 0.83118 0.82966 0.68895 1.05983 0.95947 1.13675 0.29904 0.03309 0.39330 1.17423 0.81416 0.74044 0.58903 0.87646 0.78827 0.96917 0.06537 0.02475 0.20364 1.17442 0.81447 0.79482 0.09592 0.84863 0.87453 0.80373 0.13451 0.09372 0.14663 1.17442 0.81447 0.79484 0.09583 0.84805 0.87500 0.80388 0.13605 0.09219 0.14658 1.17457 0.81389 0.81692 0.15943 0.83660 0.73356 0.91127 0.06837 0.17972 0.08143 0.51624 0.18892 0.48757 0.16060 0.48756 0.16027 0.48418 0.14836 0.47582 0.13610 5.2749 0.0444 2.8724 6.0064 -56.1888 -73.0408 -63.3074 0.1115 0.9775 0.0382 7.9902 -8.8618 0.8716 0.1115 0.9775 0.0382 40.8832 1.0980 6.1017 43.5656 -0.7617 -20.2541 -5.5157 -0.0258 14.3122 -0.2655 -801.7912 -716.4943 -221.1877 2.1767 -65.6552 -0.5952 0.1303 14.2628 -0.0032 -343.5716 -203.8053 -131.3409 -0.0050 -5.9801 0.0197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 5.511424 0.000000 5.494636 4.673868 0.000000 2.335660 4.338704 4.351040 0.000000 3.450287 2.338987 4.076739 3.067643 0.000000 3.436391 4.076648 2.338913 3.076128 2.385335 0.000000 4.890733 2.344018 2.344090 3.511097 2.351323 2.351209 0.000000 2.420192 3.672667 3.672956 2.508553 1.462925 1.463210 2.795091 0.000000 4.551068 1.257710 3.655692 3.458744 1.397150 2.822179 1.410915 2.520735 0.000000 4.540212 3.655536 1.257744 3.467143 2.822240 1.397160 1.410799 2.521029 2.520746 0.000000 1.400591 4.350653 4.349913 1.243953 2.484817 2.483843 3.561071 1.560433 3.335759 3.335319 0.000000 2.374318 4.435848 4.435557 3.336435 2.106949 2.106745 3.762712 1.102420 3.374828 3.374708 2.163776 0.000000 3.627675 2.537172 5.091079 3.593338 1.019891 3.314054 3.268381 2.154809 2.057015 3.839091 2.949250 2.428374 0.000000 3.604833 5.090929 2.537326 3.606684 3.313846 1.019899 3.268383 2.155049 3.838990 2.057232 2.948246 2.427618 4.168002 0.000000 5.823740 2.553292 2.553474 4.210055 3.272749 3.272670 1.021447 3.810129 2.079054 2.078981 4.457336 4.783745 4.106460 4.106560 0.000000 0.996214 6.120590 6.103190 2.444791 4.245731 4.232666 5.534433 3.306309 5.229575 5.218701 1.981750 3.367171 4.391354 4.369707 6.400429 0.000000 1.5010265 0.9549626 0.7064492 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2772 LenP2D= 10165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -619.558657619512 -619.147453112451 0.411204507061 -619.618020282004 -0.470567169554 -619.887666914999 -0.269646632994 -619.890661422113 -0.002994507114 -619.893466624505 -0.002805202392 -619.894097746076 -0.000631121571 -619.894220651167 -0.000122905091 -619.894236835994 -0.000016184827 -619.894266982028 -0.000030146034 -619.894266583586 0.000000398442 -619.894267511293 -0.000000927707 -619.894267510728 0.000000000565 -619.894267551378 -0.000000040650 -619.894267552373 -0.000000000995 -619.894267552405 -0.000000000032 -619.894267552439 -0.000000000034 -619.894267552453 -0.000000000014 -619.894267552 18 6.180946830165e+02 -2.738705671044e+03 8.585683199540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387880. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07528720e+00 1.74600903e-02 1.13009513e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.024159258 0.000124430 0.019911122 -0.020461517 0.033209126 -0.008958537 -0.019969942 -0.033736750 -0.008944667 -0.008013590 -0.000104626 -0.039644684 -0.011873191 -0.003818245 0.006229562 -0.012926970 0.003313607 0.006695463 -0.001146057 -0.000023746 0.000305565 0.006791348 -0.000081536 0.015422902 0.012485500 -0.011391651 0.004841552 0.012386351 0.011737925 0.004977470 0.009658365 0.000849935 0.006022816 0.007543908 0.000113008 0.003454449 -0.002096439 0.003239611 0.000566367 -0.002029425 -0.003303553 0.000615843 -0.003501121 -0.000042736 -0.002302185 0.008993523 -0.000084799 -0.009193038 0.039644684 0.012562585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.905718619910 -619.905759653567 -0.000041033657 -619.905759683310 -0.000000029744 -619.905759869115 -0.000000185805 -619.905759966095 -0.000000096980 -619.905759987483 -0.000000021388 -619.905759988125 -0.000000000642 -619.905759988165 -0.000000000040 -619.905759988177 -0.000000000012 -619.905759988186 -0.000000000009 -619.905759988 10 6.173699175153e+02 -2.711730869412e+03 8.455526751613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386409. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 -18.847402 -18.802093 -18.757553 -18.757475 -14.060081 -14.059962 -14.056341 -10.067707 -10.057501 -10.057444 -10.038631 -1.051624 -1.002673 -0.977100 -0.974094 -0.919034 -0.861131 -0.851108 -0.712276 -0.628808 -0.612108 -0.591909 -0.546797 -0.508367 -0.487358 -0.472213 -0.451257 -0.435834 -0.418780 -0.415880 -0.382931 -0.377223 -0.374624 -0.369886 -0.311588 -0.284814 -0.254994 -0.254264 -0.248181 -0.239759 -0.230521 -0.096759 -0.045007 0.000985 0.013977 0.026049 0.054208 0.073358 0.085684 0.102935 0.107539 0.116608 0.129405 0.167408 0.168179 0.206334 0.206857 0.236988 0.257855 0.258474 0.270593 0.273356 0.304158 0.323428 0.332448 0.344487 0.355077 0.396942 0.406578 0.428366 0.438577 0.452664 0.492168 0.526329 0.541044 0.552049 0.566804 0.570875 0.583411 0.598139 0.681246 0.691914 0.709024 0.725563 0.734732 0.748380 0.778728 0.791492 0.796096 0.812585 0.817709 0.825433 0.857117 0.863780 0.875456 0.884868 0.917372 0.967191 1.063050 1.096848 1.147096 1.158396 1.312023 1.318507 1.394089 1.575252 1.615152 1.637710 1.690266 22.290691 22.367311 22.371740 22.515928 31.422353 31.422974 31.438331 41.410927 41.495275 41.519472 41.529787 29.116177 29.116812 29.117721 29.117722 22.045576 22.045580 22.043860 15.957028 15.959774 15.960046 15.959835 2.506525 2.197032 2.528607 2.853868 2.198599 2.151150 2.202862 1.765000 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N C C C C H H H H H -0.395237 -0.238171 -0.237943 -0.183679 -0.362475 -0.362526 -0.390366 -0.245522 0.218613 0.218700 0.224241 0.294842 0.351822 0.352166 0.367459 0.388076 0.00000 -14.05996 -14.05634 -10.06771 -10.05750 -10.05744 -10.03863 -1.05162 -1.00267 -0.97710 -0.97409 -0.91903 -0.86113 -0.85111 -0.71228 -0.62881 -0.61211 -0.59191 -0.54680 -0.50837 -0.48736 -0.47221 -0.45126 -0.43583 -0.41878 -0.41588 -0.38293 -0.37722 -0.37462 -0.36989 -0.31159 -0.28481 -0.25499 -0.25426 -0.24818 -0.23976 -0.23052 -0.09676 -0.04501 0.00098 0.01398 0.02605 0.05421 0.07336 0.08568 0.10294 0.10754 0.11661 0.12940 0.16741 0.16818 0.20633 0.20686 0.23699 0.25785 0.25847 0.27059 0.27336 0.30416 0.32343 0.33245 0.34449 0.35508 0.39694 0.40658 0.42837 0.43858 0.45266 0.49217 0.52633 0.54104 0.55205 0.56680 0.57088 0.58341 0.59814 0.68125 0.69191 0.70902 0.72556 0.73473 0.74838 0.77873 0.79149 0.79610 0.81259 0.81771 0.82543 0.85712 0.86378 0.87546 0.88487 0.91737 0.96719 1.06305 1.09685 1.14710 1.15840 1.31202 1.31851 1.39409 1.57525 1.61515 1.63771 1.69027 22.29069 22.36731 22.37174 22.51593 31.42235 31.42297 31.43833 41.41093 41.49528 41.51947 41.52979 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|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 -18.84740 -18.80209 -18.75755 -18.75748 -14.06008 -14.05996 -14.05634 -10.06771 -10.05750 -10.05744 -10.03863 -1.05162 -1.00267 -0.97710 -0.97409 -0.91903 -0.86113 -0.85111 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-0.00583 0.69962 -0.08023 0.00245 -0.04870 0.08608 -0.01282 -0.11300 0.00136 0.00049 0.04997 -0.00135 -0.06988 0.01699 0.46290 -0.50038 -0.02397 -0.58013 1.34724 0.01174 0.62366 0.00809 0.00328 -0.31924 -0.68701 -0.09970 -0.72276 0.01907 -0.52248 -0.76698 -0.16462 -0.30953 0.52108 0.02622 0.34558 0.00000 -0.07019 -0.36095 0.00248 0.33163 -0.26190 -0.02053 0.00926 -0.00008 -0.07671 0.01462 0.00018 0.00780 -0.00637 -0.00144 -0.00003 -0.00072 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 O 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 N 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 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 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 N 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|16 H 1S|2S 1.13238 0.85936 0.95582 0.88549 0.99832 1.25647 1.18698 0.21388 0.51692 0.41273 1.13253 0.85918 0.97605 0.84890 1.18087 1.09568 1.10131 0.38255 0.28069 0.39322 1.13253 0.85918 0.97605 0.84892 1.18436 1.09151 1.10196 0.38557 0.27718 0.39370 1.13257 0.85910 0.98312 0.84423 1.29041 1.01048 1.06677 0.43997 0.36110 0.20090 1.15910 0.83128 0.82130 0.69658 0.99843 0.97620 1.15818 0.18143 0.15925 0.38632 1.15910 0.83128 0.82138 0.69643 0.99999 0.97501 1.15762 0.18468 0.15644 0.38593 1.15913 0.83118 0.82946 0.69789 1.06193 0.95178 1.12439 0.31429 0.03776 0.38301 1.17435 0.81419 0.73675 0.62941 0.85934 0.77070 0.95017 0.04451 0.02649 0.18338 1.17448 0.81449 0.79545 0.11677 0.83816 0.86390 0.79563 0.13083 0.08770 0.15170 1.17448 0.81449 0.79543 0.11675 0.83769 0.86444 0.79569 0.13234 0.08605 0.15195 1.17472 0.81395 0.81651 0.22219 0.81525 0.71389 0.88767 0.07272 0.18392 0.07394 0.51127 0.20333 0.48707 0.16503 0.48704 0.16488 0.48186 0.15017 0.46946 0.14175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N C C C C H H H H H -0.418352 -0.250978 -0.250963 -0.188651 -0.368064 -0.367858 -0.390824 -0.189294 0.230899 0.230697 0.225255 0.285402 0.347895 0.348083 0.367970 0.388783 0.00000 2.05230825e+00 1.15502870e-02 1.09278153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2164 0.0294 2.7776 5.9099 -56.7868 -73.6770 -63.4389 0.0910 1.1622 0.1228 7.8474 -9.0427 1.1953 0.0910 1.1622 0.1228 43.3950 1.0540 6.8724 43.3860 -0.6623 -21.4335 -5.7284 -0.2247 15.3408 -0.2081 -850.7437 -734.2249 -239.0406 1.4121 -63.9236 -1.6814 1.2149 24.1151 1.0855 -360.6564 -215.3246 -134.0469 0.7266 -5.0329 -0.3869 0 -619.90576 4.244E-9 1.263E-4 5.8343551,-6.7230397,0.8886847,0.0676925,0.8640389,0.0913351 C01 [X(C4H5N3O4)] 2.0523083 0.0115503 1.0927815 @ -0.000246788 -0.000011436 0.000020064 -0.000035693 0.000083249 -0.000022791 -0.000046483 -0.000088940 -0.000015733 -0.000130181 0.000038238 -0.000411390 -0.000098416 -0.000021462 -0.000152604 -0.000101943 -0.000049659 -0.000156977 -0.000040068 -0.000010479 -0.000041474 0.000079351 0.000076018 0.000043324 0.000105643 0.000001439 0.000154558 0.000115678 0.000027082 0.000125052 0.000342872 -0.000050183 0.000451800 0.000025475 0.000006643 0.000006015 0.000004012 0.000023925 0.000058278 0.000005905 -0.000020155 0.000062441 -0.000020133 0.000003204 -0.000026732 0.000040769 -0.000007483 -0.000093831 154.0605 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100562 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H5N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0605 0 1 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2207.inp" -scrdir="/scratch/" chk=000100562-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 000100562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 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 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 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| 0.000452 0.000126 0.030654 0.007579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.313164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.9024855890 120 284 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 5.511424 0.000000 5.494636 4.673869 0.000000 2.335660 4.338704 4.351040 0.000000 3.450287 2.338987 4.076739 3.067643 0.000000 3.436391 4.076648 2.338913 3.076128 2.385335 0.000000 4.890733 2.344018 2.344090 3.511097 2.351323 2.351211 0.000000 2.420192 3.672667 3.672957 2.508553 1.462924 1.463211 2.795092 0.000000 4.551068 1.257710 3.655693 3.458744 1.397149 2.822180 1.410915 2.520735 0.000000 4.540212 3.655536 1.257745 3.467143 2.822239 1.397160 1.410799 2.521029 2.520747 0.000000 1.400591 4.350653 4.349913 1.243953 2.484817 2.483843 3.561071 1.560433 3.335760 3.335319 0.000000 2.374317 4.435848 4.435557 3.336435 2.106949 2.106745 3.762713 1.102420 3.374828 3.374708 2.163776 0.000000 3.627674 2.537172 5.091079 3.593338 1.019890 3.314054 3.268381 2.154808 2.057014 3.839091 2.949250 2.428373 0.000000 3.604834 5.090929 2.537326 3.606684 3.313846 1.019898 3.268384 2.155049 3.838990 2.057232 2.948246 2.427618 4.168001 0.000000 5.823740 2.553291 2.553475 4.210054 3.272748 3.272671 1.021446 3.810129 2.079054 2.078981 4.457335 4.783745 4.106460 4.106560 0.000000 0.996214 6.120590 6.103191 2.444791 4.245732 4.232667 5.534433 3.306309 5.229575 5.218701 1.981751 3.367171 4.391355 4.369707 6.400429 0.000000 C4H5N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:8,11,9,10,5,6,7,1,4,2,3/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,9.1,10.1,11.1/rA:16OO1O1O1NNNCC3C3C3HHHHH/rB:;;;;;;s5s6;s2s5s7;s3s6s7;s1s4s8;s8;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;; 1.5010262 0.9549626 0.7064492 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2772 LenP2D= 10165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -619.560389342328 -619.001341429529 0.559047912799 -619.535848280049 -0.534506850520 -619.892307607581 -0.356459327532 -619.893846091039 -0.001538483458 -619.904047017912 -0.010200926873 -619.905490374614 -0.001443356702 -619.905732697327 -0.000242322713 -619.905747282687 -0.000014585360 -619.905747899112 -0.000000616425 -619.905759352986 -0.000011453874 -619.905759684786 -0.000000331800 -619.905759548855 0.000000135931 -619.905759732534 -0.000000183679 -619.905759735810 -0.000000003276 -619.905759736004 -0.000000000194 -619.905759736024 -0.000000000019 -619.905759736033 -0.000000000010 -619.905759736032 0.000000000001 -619.905759736 19 6.173699164045e+02 -2.711730805168e+03 8.455526434386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386605. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27376952. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 1.47D+02 5.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 8.17D+01 2.27D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 5.42D-01 1.16D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 6.70D-04 3.91D-03. 42 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 2.54D-07 8.03D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 2.42D-11 7.10D-07. 3 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 3.86D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 245 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.695 0.104 81.148 -11.051 -0.011 54.942 149.191 0.387 162.934 -39.206 -0.202 108.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.700S 2017-07-25T13:50:58.000+02:00 -18.84740 -18.80209 -18.75755 -18.75748 -14.06008 -14.05996 -14.05634 -10.06771 -10.05750 -10.05744 -10.03863 -1.05162 -1.00267 -0.97710 -0.97409 -0.91903 -0.86113 -0.85111 -0.71228 -0.62881 -0.61211 -0.59191 -0.54680 -0.50837 -0.48736 -0.47221 -0.45126 -0.43583 -0.41878 -0.41588 -0.38293 -0.37722 -0.37462 -0.36989 -0.31159 -0.28481 -0.25499 -0.25426 -0.24818 -0.23976 -0.23052 -0.09676 -0.04501 0.00098 0.01398 0.02605 0.05421 0.07336 0.08568 0.10293 0.10754 0.11661 0.12940 0.16741 0.16818 0.20633 0.20686 0.23699 0.25785 0.25847 0.27059 0.27336 0.30416 0.32343 0.33245 0.34449 0.35508 0.39694 0.40658 0.42837 0.43858 0.45266 0.49217 0.52633 0.54104 0.55205 0.56680 0.57088 0.58341 0.59814 0.68125 0.69191 0.70902 0.72556 0.73473 0.74838 0.77873 0.79149 0.79609 0.81258 0.81771 0.82543 0.85712 0.86378 0.87546 0.88487 0.91737 0.96719 1.06305 1.09685 1.14710 1.15840 1.31202 1.31851 1.39409 1.57525 1.61515 1.63771 1.69027 22.29069 22.36731 22.37174 22.51593 31.42235 31.42297 31.43833 41.41093 41.49528 41.51947 41.52979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N C C C C H H H H H -0.418352 -0.250979 -0.250963 -0.188651 -0.368070 -0.367859 -0.390827 -0.189289 0.230906 0.230698 0.225254 0.285401 0.347895 0.348082 0.367971 0.388782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N C C C C -0.029570 -0.250979 -0.250963 -0.188651 -0.020174 -0.019777 -0.022856 0.096112 0.230906 0.230698 0.225254 0.00000 2.05044533e+00 8.87892583e-04 -1.09632656e+00 8.86954579e+01 1.04370713e-01 8.11480121e+01 -1.10513714e+01 -1.11299106e-02 5.49415082e+01 -41.0742 -0.0007 -0.0004 -0.0003 7.4817 12.8994 13.4444 77.7380 90.7631 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 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 -40.9849 77.7365 90.7609 154.0560 257.4897 276.5000 344.8682 370.5900 467.8553 509.1311 510.6988 523.1357 542.3777 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