Gaussian 09 GINC-KIMIK2154 CBGUSER 000151013 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13608.inp" -scrdir="/scratch/" chk=000151013.chk nprocshared=12 mem=21GB #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 000151013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 7 8 7 4 15 16 5 7 9 6 10 11 12 13 14 17 18 19 1.3663 1.4311 1.2246 1.4643 1.0186 1.0195 1.5322 1.5177 1.0956 1.5231 1.0971 1.0977 1.0941 1.0946 1.0951 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 4 4 15 3 3 3 5 5 7 4 4 4 6 6 10 5 5 5 12 12 13 1 1 2 1 1 1 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 15 16 16 5 7 9 7 9 9 6 10 11 10 11 11 12 13 14 13 14 14 2 4 4 17 18 19 18 19 19 115.5502 110.0331 109.9967 106.1914 110.4551 106.6694 108.6813 111.3916 111.4086 108.0669 112.8439 109.4284 110.6358 108.2558 109.362 106.0623 111.868 111.115 109.8536 108.659 107.2869 107.9031 125.6582 109.4665 124.8616 108.1166 110.2518 110.2388 108.7196 108.7207 110.7254 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 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 8 8 7 7 7 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 11 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 2 4 17 18 19 5 7 9 5 7 9 6 10 11 6 10 11 6 10 11 1 2 1 2 1 2 12 13 14 12 13 14 12 13 14 -0.0087 178.6925 179.9862 61.259 -61.2929 66.5256 -172.2729 -55.9788 -50.1242 71.0773 -172.6286 -59.7073 179.6934 63.1849 -178.0612 61.3396 -55.169 61.1856 -59.4137 -175.9222 177.5569 -3.7292 -61.8398 116.8741 60.8534 -120.4327 68.2014 -53.4361 -172.7632 -170.5316 67.8309 -51.4962 -55.398 -177.0355 63.6373 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 94 114 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 19 19 19 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= 12447 LenC2= 2418 LenP2D= 8734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.26D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00347 0.00358 0.00471 0.01271 0.01917 0.02153 0.03683 0.03980 0.04576 0.04943 0.05297 0.05516 0.05604 0.06670 0.08283 0.10345 0.10750 0.12153 0.15518 0.15558 0.15910 0.16004 0.16016 0.16026 0.16131 0.16668 0.18038 0.19001 0.21160 0.22190 0.24861 0.26079 0.29264 0.30280 0.32402 0.33632 0.33976 0.34051 0.34191 0.34262 0.34338 0.34342 0.34402 0.34468 0.35065 0.42895 0.43489 0.44556 0.45845 0.89521 RFO step: Lambda=-1.22812598D-07. 1 2 3 0.00212508 0.00000316 0.00000000 0.00000294 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.63204 2.80504 2.36827 2.76884 1.92852 1.93461 2.97268 2.88555 2.09294 2.91446 2.09237 2.09384 2.09095 2.09092 2.08791 2.07629 2.08391 2.08438 2.01783 2.01966 1.99140 2.00824 2.02069 1.87751 1.92143 1.88937 1.86961 1.88081 1.95552 1.89458 1.89728 1.91373 1.92202 1.87889 1.94796 1.93959 1.93452 1.88643 1.87074 1.88171 2.15097 1.94180 2.18968 1.82820 1.92107 1.92559 1.94103 1.94242 1.90473 -0.00937 3.09300 -3.12265 1.07246 -1.03060 0.87895 2.99401 -1.24424 -1.51097 0.60409 2.64903 -1.07467 3.09259 1.05353 3.09983 0.98390 -1.05516 1.07598 -1.03995 -3.07901 2.72158 -0.46029 -1.36620 1.73511 0.65036 -2.53151 1.07912 -1.02808 -3.12023 -3.09921 1.07678 -1.01537 -1.03486 3.14113 1.04898 0.00005 -0.00002 -0.00016 0.00002 -0.00005 -0.00003 0.00000 0.00008 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00048 0.00024 -0.00023 -0.00001 -0.00006 -0.00005 -0.00009 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00023 0.00045 0.00022 0.00024 -0.00017 0.00007 0.00004 0.00029 -0.00016 -0.00007 -0.00003 0.00002 -0.00001 0.00006 -0.00001 -0.00003 0.00007 0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00010 -0.00018 0.00028 -0.00004 -0.00003 -0.00001 -0.00005 -0.00002 0.00013 -0.00006 0.00022 0.00027 0.00036 0.00022 -0.00061 -0.00030 -0.00031 -0.00178 -0.00147 -0.00148 0.00062 0.00055 0.00059 0.00043 0.00035 0.00039 0.00044 0.00037 0.00041 0.00075 0.00103 0.00077 0.00105 0.00070 0.00098 0.00062 0.00057 0.00061 0.00067 0.00061 0.00066 0.00066 0.00060 0.00065 -0.00002 -0.00022 -0.00011 0.00001 -0.00009 -0.00004 -0.00002 0.00019 0.00005 0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00015 0.00030 0.00042 0.00029 -0.00014 0.00004 0.00026 0.00001 0.00015 -0.00035 0.00015 0.00010 0.00010 -0.00025 0.00000 -0.00011 0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00003 0.00009 -0.00021 0.00012 0.00004 0.00012 0.00006 -0.00016 -0.00016 0.00011 0.00003 0.00013 0.00047 0.00058 0.00033 0.00081 0.00076 0.00051 -0.00052 -0.00057 -0.00082 -0.00071 -0.00056 -0.00054 -0.00068 -0.00053 -0.00051 -0.00035 -0.00020 -0.00018 0.00286 0.00296 0.00273 0.00282 0.00272 0.00282 0.00061 0.00052 0.00058 0.00066 0.00057 0.00063 0.00038 0.00029 0.00034 0.00046 0.00002 -0.00034 -0.00001 -0.00015 -0.00009 -0.00011 0.00021 0.00005 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00008 0.00075 0.00064 0.00053 -0.00031 0.00011 0.00030 0.00029 -0.00001 -0.00042 0.00012 0.00011 0.00010 -0.00019 0.00000 -0.00014 0.00010 0.00002 -0.00006 0.00005 -0.00005 -0.00006 -0.00001 -0.00038 0.00040 0.00000 0.00009 0.00005 -0.00020 -0.00018 0.00024 -0.00003 0.00035 0.00074 0.00094 0.00056 0.00020 0.00046 0.00020 -0.00230 -0.00203 -0.00230 -0.00009 -0.00001 0.00005 -0.00025 -0.00017 -0.00011 0.00009 0.00017 0.00023 0.00361 0.00399 0.00349 0.00387 0.00342 0.00380 0.00123 0.00109 0.00119 0.00133 0.00118 0.00128 0.00104 0.00089 0.00099 2.63250 2.80507 2.36792 2.76883 1.92837 1.93452 2.97257 2.88576 2.09299 2.91450 2.09238 2.09384 2.09093 2.09093 2.08792 2.07634 2.08391 2.08436 2.01775 2.02042 1.99204 2.00878 2.02038 1.87763 1.92174 1.88966 1.86960 1.88039 1.95563 1.89469 1.89737 1.91355 1.92202 1.87875 1.94806 1.93960 1.93445 1.88648 1.87068 1.88165 2.15096 1.94142 2.19008 1.82820 1.92116 1.92564 1.94082 1.94224 1.90497 -0.00941 3.09334 -3.12190 1.07340 -1.03004 0.87915 2.99448 -1.24404 -1.51327 0.60206 2.64672 -1.07475 3.09258 1.05358 3.09958 0.98373 -1.05528 1.07607 -1.03978 -3.07879 2.72519 -0.45629 -1.36271 1.73899 0.65377 -2.52771 1.08035 -1.02699 -3.11904 -3.09788 1.07796 -1.01409 -1.03383 -3.14117 1.04997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000027 0.006524 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 7 8 7 4 15 16 5 7 9 6 10 11 12 13 14 17 18 19 1.3928 1.4844 1.2532 1.4652 1.0205 1.0238 1.5731 1.527 1.1075 1.5423 1.1072 1.108 1.1065 1.1065 1.1049 1.0987 1.1028 1.103 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A29 A30 A31 7 4 4 15 3 3 3 5 5 7 4 4 4 6 6 10 5 5 5 12 12 13 1 1 2 1 1 1 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 15 16 16 5 7 9 7 9 9 6 10 11 10 11 11 12 13 14 13 14 14 2 4 4 17 18 19 18 19 19 115.613 115.7182 114.0989 115.0639 115.777 107.5735 110.0899 108.2527 107.1207 107.7622 112.0429 108.5515 108.706 109.6487 110.1238 107.6527 111.6098 111.13 110.8397 108.0844 107.1853 107.8141 123.2415 111.2571 125.4592 104.7482 110.0693 110.3284 111.2127 111.2926 109.1332 -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 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 8 8 7 7 7 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 2 4 17 18 19 5 7 9 5 7 9 6 10 11 6 10 11 6 10 11 1 2 1 2 1 2 12 13 14 12 13 14 12 13 -0.5371 177.2156 -178.9145 61.4474 -59.0488 50.3601 171.5444 -71.2896 -86.5723 34.612 151.778 -61.5738 177.1922 60.3627 177.6072 56.3733 -60.4563 61.649 -59.585 -176.4145 155.935 -26.3726 -78.2776 99.4148 37.2627 -145.0449 61.8288 -58.9046 -178.7759 -177.5717 61.6949 -58.1763 -59.2932 -180.0266 -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 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.305942 0.000000 3.600641 2.668698 0.000000 2.356350 2.434755 1.464263 0.000000 2.893187 3.471352 2.461641 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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 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 1.13231 0.85935 0.94814 0.87077 1.04695 1.15382 1.25468 0.19732 0.32154 0.45725 1.13250 0.85917 0.97827 0.83692 1.25965 1.11485 1.01807 0.37856 0.27858 0.34118 1.15940 0.83097 0.84837 0.77579 1.01831 1.04621 0.99925 0.27038 0.35099 0.20463 1.17430 0.81405 0.73505 0.56824 0.85678 0.83028 0.93762 0.07470 0.04907 0.21057 1.17427 0.81423 0.72853 0.58944 0.87026 0.90680 0.89981 0.07455 0.18016 0.15986 1.17421 0.81435 0.72573 0.67030 0.87687 0.92505 0.92297 0.13206 0.23454 0.22111 1.17458 0.81388 0.80782 0.21254 0.91340 0.80113 0.75203 0.05833 0.08107 0.16599 1.17427 0.81434 0.75083 0.65685 0.71168 0.98681 0.96996 0.06061 0.20689 0.18951 0.51671 0.22595 0.51573 0.25405 0.51715 0.27120 0.51594 0.27974 0.51482 0.26442 0.51409 0.25624 0.51161 0.22070 0.50833 0.23562 0.51636 0.24941 0.51402 0.24326 0.51457 0.24760 -1.0343 2.9686 0.3148 3.1593 -39.6157 -56.3739 -47.5958 5.6557 -1.0982 -0.0112 8.2461 -8.5121 0.2660 5.6557 -1.0982 -0.0112 29.1235 9.6031 -1.6417 0.0250 3.5998 -2.5629 2.7262 -3.0290 3.3217 4.6628 -1026.8143 -387.4922 -96.7511 45.2715 -4.1452 7.5126 -10.5937 4.3116 -3.5478 -226.0017 -194.9367 -78.2587 5.0781 -9.7609 0.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.328993 0.000000 3.615173 2.776454 0.000000 2.411164 2.474374 1.465207 0.000000 3.082624 3.364088 2.574109 1.573074 0.000000 4.443596 4.754267 3.125309 2.583441 1.542264 0.000000 1.392816 1.253233 2.414433 1.526968 2.512143 3.899555 0.000000 1.484364 2.736942 4.821535 3.784189 4.382574 5.828193 2.435313 0.000000 2.496830 3.261468 2.118559 1.107536 2.174160 2.804810 2.142454 3.953796 0.000000 2.747267 3.686872 3.489393 2.192904 1.107233 2.180124 2.701139 3.960451 2.483139 0.000000 3.515789 3.205771 2.838147 2.195506 1.108014 2.186808 2.737809 4.586157 3.085726 1.788218 0.000000 5.070512 4.934809 2.850789 2.867106 2.204503 1.106485 4.266245 6.448925 3.216490 3.111448 2.545789 0.000000 4.548447 5.237227 3.469162 2.836425 2.198446 1.106468 4.218088 5.999595 2.606590 2.546356 3.112604 1.791275 0.000000 5.133777 5.510233 4.142825 3.547108 2.193569 1.104875 4.701179 6.430100 3.804875 2.518578 2.538507 1.779741 1.786903 0.000000 4.468606 3.763842 1.020527 2.118030 2.812361 2.827057 3.350343 5.756759 2.559473 3.829704 3.116554 2.252465 3.138054 3.834065 0.000000 3.864281 2.368582 1.023752 2.102343 3.051666 3.795592 2.499737 4.844097 2.965187 3.962250 2.952515 3.456648 4.325362 4.700892 1.724740 0.000000 2.059344 3.801364 5.642374 4.468352 4.935809 6.289478 3.312643 1.098723 4.428366 4.310750 5.266628 7.031757 6.328747 6.821606 6.521809 5.789889 0.000000 2.131392 2.733502 4.935813 4.154849 5.046776 6.470178 2.735389 1.102757 4.308572 4.800869 5.232340 6.964137 6.620606 7.181826 5.924185 4.864850 1.816610 0.000000 2.134837 2.711064 5.102237 4.118877 4.455229 5.974924 2.722161 1.103005 4.529657 4.040157 4.402520 6.577467 6.325802 6.455256 6.032396 4.960079 1.817682 1.797234 0.000000 3.4614345 1.1880296 0.9811598 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 12447 LenC2= 2412 LenP2D= 8688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.74D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.569084132545 -401.644371927577 -0.075287795032 -401.701562727484 -0.057190799906 -401.305642506761 0.395920220722 -401.769547344630 -0.463904837868 -401.796840266185 -0.027292921555 -401.804454455860 -0.007614189675 -401.804631851568 -0.000177395708 -401.804637463436 -0.000005611868 -401.804636885681 0.000000577755 -401.804636957549 -0.000000071868 -401.804636963896 -0.000000006347 -401.804636977822 -0.000000013927 -401.804636982423 -0.000000004600 -401.804636982596 -0.000000000174 -401.804636982612 -0.000000000015 -401.804636982616 -0.000000000004 -401.804636983 17 4.004565092232e+02 -1.739443189747e+03 5.372966860392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14795508. IVT= 51636 IEndB= 51636 NGot= 2818572288 MDV= 2804721022 LenX= 2804721022 LenY= 2804710177 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06928972e-01 1.16793051e+00 1.23837142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007638499 0.017889483 -0.009488854 0.022973396 -0.022629607 0.016247061 -0.009014214 -0.009560334 -0.007155302 -0.001633959 -0.012161677 0.008603622 0.003549285 0.019785913 -0.003263258 -0.003347014 0.001665131 0.002009484 -0.027310668 0.008231177 -0.010545267 0.022854445 0.006080413 0.003478650 -0.001618983 0.004066487 -0.005641052 0.004095226 0.005900743 -0.000527575 0.002678668 -0.004098063 0.006257790 -0.004904199 -0.005701715 0.001105162 -0.001960140 0.000786220 -0.007383083 -0.003829109 0.004627831 0.002364881 -0.007703097 -0.003093408 -0.009000791 0.007115589 -0.006956264 0.009720996 -0.002285569 0.005601370 -0.002592483 0.004680212 -0.006126482 0.000176172 0.003298629 -0.004307220 0.005633848 0.027310668 0.009348501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.818182914445 -401.818255343454 -0.000072429009 -401.818245439922 0.000009903532 -401.818256509376 -0.000011069454 -401.818269587924 -0.000013078548 -401.818269551254 0.000000036670 -401.818269666215 -0.000000114961 -401.818269667692 -0.000000001478 -401.818269672761 -0.000000005069 -401.818269673238 -0.000000000476 -401.818269673243 -0.000000000005 -401.818269673244 -0.000000000001 -401.818269673 12 3.999010446689e+02 -1.725259724341e+03 5.305969225351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14794297. IVT= 51636 IEndB= 51636 NGot= 2818572288 MDV= 2804721022 LenX= 2804721022 LenY= 2804710177 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -18.810312 -18.762806 -13.967829 -10.026973 -9.952265 -9.943105 -9.899788 -9.890633 -1.010601 -0.932622 -0.805393 -0.700195 -0.671535 -0.615776 -0.542882 -0.502755 -0.474431 -0.427328 -0.426249 -0.408483 -0.398830 -0.390230 -0.372513 -0.360276 -0.340128 -0.322219 -0.312018 -0.301730 -0.297335 -0.259397 -0.230559 -0.172614 -0.045801 0.038927 0.069029 0.083160 0.115024 0.118713 0.124141 0.138869 0.155118 0.155340 0.167379 0.170243 0.179723 0.187669 0.199725 0.210521 0.226239 0.228878 0.248716 0.256168 0.270525 0.288125 0.297169 0.321963 0.330262 0.339732 0.350852 0.387182 0.406267 0.425383 0.465004 0.482991 0.498077 0.507345 0.533470 0.611986 0.626273 0.660238 0.697486 0.737564 0.785561 0.833598 0.838122 0.854439 0.885978 0.931414 0.978500 0.991413 1.004486 1.033412 1.052205 1.064609 1.073388 1.104336 1.112513 1.125342 1.169357 1.226112 1.381742 1.418765 1.658624 1.728963 22.397114 22.504197 22.558550 22.626451 22.648940 31.484124 41.505383 41.540348 29.115951 29.117179 22.049319 15.956383 15.958481 15.958953 15.958227 15.957613 2.488691 2.816116 1.767927 1.534973 1.577621 1.566888 1.446858 1.796364 1.265852 1.357584 1.403527 1.303530 1.887688 1.175422 1.359236 1.336630 1.423807 1.510740 1.306404 1.919304 1.273633 2.301623 2.392759 1.665241 2.317457 1.981689 1.280575 1.164228 1.163210 1.112548 1.186002 1.581765 1.546898 1.055873 1.245954 1.158248 1.200554 1.409789 1.799444 1.471948 1.322863 1.377357 1.307135 1.811021 1.503337 1.534735 1.999723 1.535836 2.048907 1.441058 1.445342 2.356616 2.091374 2.226474 1.914605 2.527600 1.838710 2.223055 2.450089 2.148059 2.253316 2.368954 2.462610 2.558173 2.455243 2.757057 2.785574 2.885883 2.944859 2.998514 2.953471 2.760907 3.029315 2.692820 2.703558 2.669773 2.601638 2.659024 2.678369 2.727947 2.734360 2.834745 3.257967 3.014529 5.079226 5.372178 57.408168 57.390688 57.409556 57.395077 57.373443 80.073344 105.849255 105.841098 3.999010446689D+02 PT687S Sat Sep 2 19:06:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.242123 -0.197755 -0.504305 -0.250663 -0.397915 -0.697203 0.219227 -0.521748 0.257343 0.230221 0.211654 0.204316 0.220764 0.229671 0.267694 0.256045 0.234224 0.242723 0.237830 0.00000 -9.94310 -9.89979 -9.89063 -1.01060 -0.93262 -0.80539 -0.70020 -0.67153 -0.61578 -0.54288 -0.50276 -0.47443 -0.42733 -0.42625 -0.40848 -0.39883 -0.39023 -0.37251 -0.36028 -0.34013 -0.32222 -0.31202 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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 18 H 1S 2S 19 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 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 1.13242 0.85926 0.95359 0.88902 1.01714 1.16647 1.22927 0.20904 0.36612 0.44358 1.13253 0.85916 0.97637 0.85382 1.25224 1.09288 1.03147 0.40404 0.32383 0.32031 1.15921 0.83129 0.82370 0.76332 0.99094 0.95997 1.15154 0.23320 0.26159 0.43978 1.17436 0.81411 0.73406 0.57728 0.83852 0.82350 0.93338 0.04633 0.01650 0.18288 1.17434 0.81424 0.72767 0.61146 0.86091 0.89029 0.89343 0.08126 0.15475 0.15709 1.17425 0.81438 0.72496 0.68445 0.86993 0.91703 0.91591 0.13849 0.22730 0.21943 1.17468 0.81386 0.81013 0.25324 0.89514 0.76562 0.76299 0.05441 0.11076 0.13645 1.17437 0.81432 0.75165 0.67356 0.69025 0.97917 0.95942 0.06929 0.20488 0.18718 0.51231 0.25410 0.51207 0.27128 0.51203 0.27893 0.51147 0.28688 0.51013 0.27359 0.51008 0.26253 0.50184 0.22456 0.49210 0.20498 0.51314 0.25321 0.50965 0.24499 0.50991 0.24924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.265895 -0.246652 -0.614534 -0.140920 -0.365448 -0.686141 0.222721 -0.504109 0.233588 0.216648 0.209043 0.201652 0.216274 0.227397 0.273597 0.302923 0.233648 0.245358 0.240850 0.00000 -1.94354450e-01 8.11713392e-01 9.06568850e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4940 2.0632 0.2304 2.1340 -39.0654 -51.7490 -51.3758 4.8121 -1.6483 0.1147 8.3313 -4.3523 -3.9791 4.8121 -1.6483 0.1147 35.2274 -7.4866 -5.0946 1.7571 2.0466 -5.1516 3.8914 0.6233 2.9489 5.3233 -1040.9268 -351.8254 -126.0752 45.8737 -6.1721 14.7499 -10.3594 2.1813 1.8691 -227.1636 -211.6370 -86.3878 7.6544 -11.8696 0.1523 0 -401.8182697 4.67E-9 5.034E-5 6.1941423,-3.2358077,-2.9583346,3.5776885,-1.2254976,0.0853026 C01 [X(C5H11N1O2)] -0.1943544 0.8117134 0.0906569 @ 0.000045456 0.000037190 -0.000000695 -0.000048032 0.000112480 -0.000112418 -0.000113151 0.000037103 0.000132069 -0.000035601 -0.000012657 -0.000072738 0.000018521 -0.000054753 -0.000009320 -0.000019351 0.000001864 -0.000006462 0.000102164 -0.000150307 0.000141302 -0.000063084 -0.000038064 0.000006831 0.000021943 0.000008032 0.000002571 -0.000018021 0.000024454 0.000015831 0.000007251 0.000002866 0.000000683 -0.000000356 0.000002061 0.000008933 -0.000002804 0.000000740 -0.000000197 -0.000004691 -0.000001809 -0.000000040 0.000059916 -0.000031362 -0.000035592 0.000009494 -0.000004658 -0.000046851 0.000019803 0.000018779 0.000000829 0.000015905 0.000019826 -0.000022346 0.000004639 0.000028214 -0.000002389 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000151013 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5144.inp" -scrdir="/scratch/" chk=000151013-Freq.chk nprocshared=12 mem=21GB #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 000151013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000052 0.015846 0.006096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.9435001776 102 236 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.328994 0.000000 3.615172 2.776454 0.000000 2.411164 2.474374 1.465206 0.000000 3.082624 3.364088 2.574108 1.573073 0.000000 4.443595 4.754267 3.125309 2.583441 1.542264 0.000000 1.392816 1.253233 2.414433 1.526968 2.512143 3.899556 0.000000 1.484364 2.736942 4.821534 3.784188 4.382573 5.828193 2.435312 0.000000 2.496831 3.261469 2.118558 1.107536 2.174160 2.804811 2.142455 3.953796 0.000000 2.747266 3.686872 3.489392 2.192904 1.107233 2.180124 2.701140 3.960451 2.483140 0.000000 3.515789 3.205771 2.838147 2.195507 1.108014 2.186808 2.737809 4.586157 3.085726 1.788217 0.000000 5.070512 4.934809 2.850788 2.867106 2.204503 1.106485 4.266245 6.448924 3.216490 3.111448 2.545789 0.000000 4.548447 5.237227 3.469162 2.836425 2.198446 1.106469 4.218089 5.999595 2.606590 2.546356 3.112604 1.791276 0.000000 5.133776 5.510233 4.142824 3.547108 2.193569 1.104874 4.701179 6.430099 3.804875 2.518578 2.538507 1.779741 1.786903 0.000000 4.468606 3.763842 1.020527 2.118030 2.812360 2.827058 3.350343 5.756758 2.559473 3.829704 3.116554 2.252465 3.138054 3.834065 0.000000 3.864281 2.368582 1.023752 2.102343 3.051666 3.795592 2.499737 4.844097 2.965187 3.962251 2.952516 3.456648 4.325362 4.700892 1.724740 0.000000 2.059344 3.801365 5.642374 4.468353 4.935809 6.289479 3.312643 1.098724 4.428367 4.310750 5.266628 7.031757 6.328747 6.821606 6.521809 5.789889 0.000000 2.131392 2.733502 4.935813 4.154849 5.046776 6.470178 2.735388 1.102757 4.308571 4.800869 5.232339 6.964136 6.620605 7.181825 5.924185 4.864850 1.816611 0.000000 2.134837 2.711064 5.102237 4.118877 4.455229 5.974925 2.722161 1.103006 4.529658 4.040157 4.402520 6.577467 6.325802 6.455256 6.032396 4.960080 1.817682 1.797234 0.000000 C5H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:5.3,7.1/rA:19OO1NCCCC3CHHHHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s1;s4;s5;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.4614347 1.1880297 0.9811598 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= 12447 LenC2= 2412 LenP2D= 8688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.74D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.592663987769 -401.662528002174 -0.069864014405 -401.705560985480 -0.043032983306 -401.342025956229 0.363535029251 -401.789650628215 -0.447624671986 -401.807826460465 -0.018175832250 -401.818001082678 -0.010174622213 -401.818294196103 -0.000293113425 -401.818300501022 -0.000006304919 -401.818274537042 0.000025963980 -401.818274502562 0.000000034481 -401.818274604265 -0.000000101703 -401.818274634152 -0.000000029887 -401.818274638079 -0.000000003927 -401.818274638220 -0.000000000140 -401.818274638233 -0.000000000014 -401.818274638 16 3.999010132861e+02 -1.725259663620e+03 5.305968755177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14794469. IVT= 51808 IEndB= 51808 NGot= 2818572288 MDV= 2804720850 LenX= 2804720850 LenY= 2804710005 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14790335. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 7.73D+01 4.67D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 2.87D+01 1.82D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 2.84D-02 1.95D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 1.61D-05 6.11D-04. 27 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 5.39D-10 2.18D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 2.02D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 258 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.422 1.512 67.506 -1.324 3.592 53.591 109.233 0.806 119.293 -5.140 18.975 91.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296S Sat Sep 2 19:07:16 2017 -18.81032 -18.76281 -13.96783 -10.02698 -9.95227 -9.94310 -9.89979 -9.89063 -1.01060 -0.93262 -0.80539 -0.70019 -0.67154 -0.61578 -0.54288 -0.50276 -0.47443 -0.42733 -0.42625 -0.40848 -0.39883 -0.39023 -0.37251 -0.36028 -0.34013 -0.32222 -0.31202 -0.30173 -0.29734 -0.25940 -0.23056 -0.17261 -0.04580 0.03892 0.06903 0.08316 0.11502 0.11871 0.12414 0.13887 0.15512 0.15534 0.16738 0.17024 0.17972 0.18767 0.19972 0.21052 0.22624 0.22888 0.24871 0.25616 0.27053 0.28813 0.29717 0.32197 0.33026 0.33974 0.35085 0.38718 0.40626 0.42538 0.46499 0.48297 0.49807 0.50734 0.53346 0.61198 0.62627 0.66024 0.69748 0.73756 0.78556 0.83360 0.83812 0.85444 0.88598 0.93141 0.97850 0.99142 1.00448 1.03341 1.05220 1.06461 1.07339 1.10433 1.11251 1.12534 1.16936 1.22611 1.38175 1.41876 1.65863 1.72895 22.39711 22.50420 22.55855 22.62645 22.64894 31.48413 41.50538 41.54034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.265882 -0.246625 -0.614512 -0.141003 -0.365267 -0.686169 0.222670 -0.504111 0.233600 0.216612 0.209001 0.201650 0.216267 0.227393 0.273595 0.302916 0.233640 0.245366 0.240858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.265882 -0.246625 -0.038001 0.092597 0.060346 -0.040858 0.222670 0.215753 0.00000 1.81331125e-01 -8.07213283e-01 1.42894830e-01 8.24224338e+01 1.51196750e+00 6.75064244e+01 -1.32356571e+00 3.59158151e+00 5.35908177e+01 -11.3626 -5.7176 -0.0010 -0.0006 0.0004 4.2981 45.8049 82.2641 84.0418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5922 82.1510 84.0131 116.4630 192.3420 224.0901 233.4377 253.6552 307.4974 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