Gaussian 09 GINC-KIMIK2066 CBGUSER 000095849 EM64L-G09RevD.01 20-Jun-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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11853.inp" -scrdir="/scratch/" chk=000095849.chk nprocshared=4 mem=3GB #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 000095849 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 7 7 7 8 8 8 5 6 6 4 8 13 6 9 10 7 11 12 14 15 16 17 18 19 1.4316 1.3613 1.2266 1.4345 1.4646 1.0198 1.5107 1.0963 1.0964 1.5139 1.0957 1.0957 1.0936 1.095 1.095 1.0948 1.0943 1.0948 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 5 4 4 8 3 3 3 6 6 9 1 1 1 7 7 11 1 1 2 5 5 5 14 14 15 3 3 3 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 8 13 13 6 9 10 9 10 10 7 11 12 11 12 12 2 4 4 14 15 16 15 16 16 17 18 19 18 19 19 115.7396 111.7563 109.878 108.8245 113.2049 110.0973 110.4407 106.8231 107.1524 108.9595 109.0095 109.465 109.461 109.7383 109.7445 109.4083 125.4245 112.4194 122.156 110.9553 110.6045 110.6089 108.8387 108.845 106.8745 111.3538 109.3355 111.0811 108.0731 109.2454 107.6328 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 6 6 6 5 5 8 8 8 13 13 13 4 4 4 13 13 13 3 3 9 9 10 10 1 1 1 11 11 11 12 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 12 2 4 6 9 10 6 9 10 17 18 19 17 18 19 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 179.9997 -59.9594 59.9535 -0.0033 179.9534 -179.5657 -60.0825 60.2877 59.5222 179.0054 -60.6244 -61.2617 179.385 60.7444 60.261 -59.0924 -177.733 179.6393 -0.4024 58.2938 -121.7478 -58.3566 121.6017 -179.9998 -59.1101 59.0996 60.128 -178.9822 -60.7725 -60.1288 60.7609 178.9706 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 91 114 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= 2366 LenP2D= 8396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.33D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00398 0.00582 0.00837 0.01257 0.01587 0.02196 0.04126 0.05439 0.05525 0.05548 0.05701 0.05819 0.06677 0.07032 0.07513 0.09812 0.11170 0.12295 0.13562 0.13911 0.15927 0.15992 0.16006 0.16064 0.16201 0.16658 0.21247 0.21858 0.22505 0.23953 0.25216 0.26582 0.31210 0.32218 0.33896 0.34031 0.34139 0.34161 0.34179 0.34242 0.34301 0.34337 0.34409 0.34676 0.35679 0.38276 0.41324 0.44235 0.47668 0.88908 RFO step: Lambda=-4.69735021D-08. 1 2 3 0.00139553 0.00000135 0.00000000 0.00000080 0.00000021 0.00000021 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 2.83177 2.62696 2.36904 2.76240 2.77166 1.93997 2.87627 2.09163 2.12315 2.88130 2.08845 2.08764 2.08872 2.08484 2.08496 2.11507 2.08582 2.09174 2.02663 2.01472 1.95374 2.01178 1.92289 1.94686 1.98203 1.90156 1.85688 1.84924 1.86232 1.88932 1.88717 1.96688 1.96716 1.88798 2.16048 1.93834 2.18396 1.91549 1.93587 1.93666 1.89127 1.89108 1.89226 1.99391 1.91108 1.92228 1.88675 1.87253 1.87309 -3.13488 -1.01361 1.02789 -0.02142 3.09109 2.86384 -1.30514 0.78301 0.51606 2.63026 -1.56477 -0.99275 -3.11149 1.11589 1.32854 -0.79020 -2.84601 2.81595 -0.35520 0.67490 -2.49624 -1.31170 1.80034 -3.14056 -1.05130 1.05311 1.07130 -3.12262 -1.01822 -1.07171 1.01755 3.12196 -0.00002 -0.00001 -0.00007 -0.00009 -0.00005 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00018 -0.00021 -0.00024 -0.00016 -0.00007 0.00003 0.00004 -0.00003 0.00005 -0.00004 -0.00005 -0.00005 0.00003 0.00004 -0.00001 0.00002 -0.00003 -0.00012 0.00021 0.00022 0.00015 0.00004 0.00018 -0.00001 -0.00021 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00011 -0.00010 0.00024 0.00012 -0.00011 -0.00002 0.00009 0.00006 0.00003 0.00002 0.00002 -0.00022 0.00005 0.00005 0.00014 -0.00013 0.00001 -0.00013 0.00053 0.00039 0.00067 0.00006 0.00007 -0.00023 -0.00034 -0.00024 -0.00091 -0.00102 -0.00092 -0.00082 -0.00072 -0.00068 -0.00009 0.00001 0.00006 0.00151 0.00151 0.00139 0.00140 0.00152 0.00152 0.00001 0.00013 -0.00009 0.00007 0.00019 -0.00003 -0.00008 0.00004 -0.00018 -0.00003 -0.00004 0.00003 -0.00014 -0.00012 -0.00004 0.00011 0.00001 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 0.00003 0.00020 0.00013 0.00024 0.00006 0.00001 0.00005 -0.00002 -0.00003 -0.00008 -0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00006 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00002 -0.00006 0.00000 0.00054 0.00053 0.00056 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00071 -0.00069 -0.00075 -0.00003 -0.00005 -0.00007 0.00065 0.00063 0.00061 0.00024 0.00024 0.00020 0.00021 0.00032 0.00033 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 0.00014 -0.00018 -0.00038 -0.00028 -0.00010 0.00014 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00009 0.00041 0.00035 0.00039 0.00010 0.00020 0.00005 -0.00023 -0.00004 -0.00010 -0.00006 0.00004 0.00004 -0.00012 -0.00012 0.00023 0.00005 -0.00009 0.00004 0.00003 0.00005 0.00001 0.00004 0.00004 -0.00017 0.00008 0.00008 0.00016 -0.00016 -0.00005 -0.00014 0.00107 0.00092 0.00123 0.00006 0.00007 -0.00023 -0.00033 -0.00029 -0.00162 -0.00171 -0.00167 -0.00085 -0.00077 -0.00075 0.00056 0.00064 0.00066 0.00175 0.00176 0.00159 0.00160 0.00184 0.00185 0.00000 0.00010 -0.00008 0.00006 0.00016 -0.00002 -0.00006 0.00004 -0.00014 2.83179 2.62710 2.36886 2.76203 2.77139 1.93987 2.87641 2.09167 2.12316 2.88133 2.08842 2.08761 2.08867 2.08487 2.08499 2.11510 2.08584 2.09174 2.02654 2.01513 1.95409 2.01217 1.92299 1.94705 1.98207 1.90132 1.85684 1.84914 1.86226 1.88936 1.88721 1.96676 1.96704 1.88821 2.16053 1.93825 2.18400 1.91553 1.93592 1.93667 1.89131 1.89113 1.89208 1.99399 1.91116 1.92244 1.88659 1.87247 1.87296 -3.13381 -1.01269 1.02912 -0.02136 3.09116 2.86361 -1.30547 0.78272 0.51445 2.62855 -1.56644 -0.99360 -3.11226 1.11514 1.32910 -0.78956 -2.84535 2.81770 -0.35344 0.67650 -2.49464 -1.30986 1.80219 -3.14056 -1.05120 1.05303 1.07136 -3.12246 -1.01824 -1.07177 1.01759 3.12181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.005137 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.948382e-08 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 7 7 7 8 8 8 5 6 6 4 8 13 6 9 10 7 11 12 14 15 16 17 18 19 1.4985 1.3901 1.2536 1.4618 1.4667 1.0266 1.5221 1.1068 1.1235 1.5247 1.1052 1.1047 1.1053 1.1032 1.1033 1.1192 1.1038 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 5 4 4 8 3 3 3 6 6 9 1 1 1 7 7 11 1 1 2 5 5 5 14 14 15 3 3 3 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 8 13 13 6 9 10 9 10 10 7 11 12 11 12 12 2 4 4 14 15 16 15 16 16 17 18 19 18 19 19 116.1176 115.4351 111.9411 115.2666 110.1736 111.5467 113.5618 108.9511 106.3914 105.9538 106.703 108.2503 108.1271 112.694 112.7103 108.1732 123.7866 111.0587 125.1318 109.7497 110.9175 110.9622 108.3618 108.3511 108.4183 114.2427 109.4966 110.1388 108.1027 107.288 107.3202 -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 6 6 6 5 5 8 8 8 13 13 13 4 4 4 13 13 13 3 3 9 9 10 10 1 1 1 11 11 11 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 12 2 4 6 9 10 6 9 10 17 18 19 17 18 19 1 2 1 2 1 2 14 15 16 14 15 16 14 15 -179.6152 -58.0754 58.8939 -1.2276 177.1062 164.0862 -74.7791 44.8633 29.5683 150.703 -89.6546 -56.8801 -178.275 63.9356 76.12 -45.275 -163.0644 161.3421 -20.3512 38.6691 -143.0242 -75.155 103.1517 -179.9408 -60.235 60.3386 61.3812 -178.9131 -58.3395 -61.4043 58.3014 -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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.300746 0.000000 3.657144 2.743040 0.000000 2.388326 2.399786 1.434470 0.000000 1.431620 2.709598 4.823841 3.710065 0.000000 1.361350 1.226561 2.459178 1.510679 2.365498 0.000000 2.398606 4.199002 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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 1.13230 0.85936 0.94755 0.87122 0.99283 1.20243 1.26593 0.11358 0.38567 0.45944 1.13250 0.85919 0.97639 0.84214 1.31854 1.07023 1.00528 0.44298 0.19914 0.37411 1.15933 0.83101 0.84033 0.73240 0.88980 1.02172 1.14854 0.05692 0.22553 0.35420 1.17420 0.81417 0.73477 0.62881 0.83310 0.89899 0.96021 0.04754 0.14074 0.24085 1.17432 0.81426 0.74951 0.57256 0.74278 0.89177 0.98702 0.00882 0.09087 0.19827 1.17455 0.81396 0.80805 0.19916 0.86880 0.87347 0.73110 0.05861 0.07847 0.16259 1.17418 0.81434 0.72685 0.67228 0.89411 0.90518 0.93860 0.15522 0.17321 0.22943 1.17424 0.81439 0.73553 0.67367 0.85386 0.89995 0.94644 0.13276 0.18000 0.22546 0.51280 0.24103 0.51609 0.27348 0.51782 0.25727 0.51755 0.25430 0.51009 0.22594 0.51175 0.27237 0.51262 0.25798 0.51273 0.25925 0.52022 0.28869 0.51669 0.24617 0.51672 0.25584 -0.8318 -2.2829 1.1952 2.7078 -38.9027 -54.8257 -47.4212 -3.7303 3.1525 1.9780 8.1472 -7.7758 -0.3714 -3.7303 3.1525 1.9780 -7.6265 1.4972 -0.7930 -0.5638 3.2317 6.2091 -0.9759 2.3460 -0.0431 4.9206 -1613.8467 -243.1799 -72.7553 -1.5229 10.1181 8.4533 1.4300 -1.5384 0.9447 -330.0563 -302.5238 -45.0498 12.6320 0.2797 0.4841 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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.332884 0.000000 3.649349 2.800939 0.000000 2.402015 2.466652 1.461800 0.000000 1.498510 2.763789 4.883082 3.793184 0.000000 1.390129 1.253644 2.447066 1.522058 2.451945 0.000000 2.425623 4.251568 6.065581 4.810881 1.524717 3.719150 0.000000 4.868076 4.198382 1.466701 2.475831 6.202197 3.779148 7.284364 0.000000 2.515443 3.261478 2.133165 1.106841 3.986205 2.153135 4.735233 2.887802 0.000000 2.756334 3.045025 2.170761 1.123525 4.116623 2.131694 5.007891 2.708727 1.780736 0.000000 2.122307 2.708536 5.104326 4.093123 1.105161 2.703472 2.201446 6.392444 4.531575 4.231046 0.000000 2.120394 2.703157 4.977974 4.125550 1.104731 2.707249 2.201316 6.392485 4.307416 4.685736 1.789801 0.000000 3.855131 2.355743 1.026590 2.076586 4.861568 2.489910 6.201793 2.119071 2.957611 2.687059 4.917566 4.860745 0.000000 3.398855 4.897155 6.988256 5.799857 2.164579 4.582378 1.105302 8.261252 5.788736 6.006620 2.551357 2.551511 7.022216 0.000000 2.678174 4.670282 6.151663 4.913361 2.177854 3.997962 1.103249 7.337125 4.600210 5.242621 3.114744 2.548804 6.416496 1.790845 0.000000 2.679737 4.673866 6.254490 4.886179 2.178466 3.995638 1.103313 7.337129 4.810580 4.840451 2.549734 3.114952 6.459937 1.790776 1.789868 0.000000 5.125034 4.541197 2.179913 2.799171 6.454239 4.098169 7.495277 1.119247 3.337729 2.563273 6.506250 6.801122 2.653195 8.474424 7.659263 7.398677 0.000000 5.737466 4.719751 2.109534 3.411316 6.985793 4.539119 8.160138 1.103768 3.855228 3.735129 7.140711 7.054350 2.398483 9.094451 8.215569 8.289962 1.799650 0.000000 5.104631 4.860201 2.119991 2.783136 6.528898 4.225279 7.448459 1.106900 2.758000 3.049193 6.870647 6.735895 3.002249 8.479354 7.353178 7.476726 1.792842 1.780730 0.000000 6.4781737 0.7938219 0.7233292 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= 100 100 100 100 100 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 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= 2359 LenP2D= 8340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.01D-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 -401.575380965304 -401.645770643008 -0.070389677704 -401.701377087357 -0.055606444350 -401.345978620445 0.355398466913 -401.768907090411 -0.422928469966 -401.791345206033 -0.022438115622 -401.799239319619 -0.007894113586 -401.799443326995 -0.000204007376 -401.799447569456 -0.000004242460 -401.799517451981 -0.000069882525 -401.799517515940 -0.000000063959 -401.799517508967 0.000000006972 -401.799517533825 -0.000000024857 -401.799517538226 -0.000000004401 -401.799517538284 -0.000000000058 -401.799517538284 -0.000000000001 -401.799517538 16 4.004943204984e+02 -1.708864849629e+03 5.219184048102e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787806. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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. -3.27246176e-01 -8.98176751e-01 4.70238226e-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 0.006617925 -0.026465661 -0.000076102 -0.009499779 0.039100064 0.002448712 0.012480259 0.011090949 -0.006472523 -0.012937297 -0.009231697 -0.001677794 -0.028669116 0.011302921 -0.000218581 0.028632657 -0.011244708 -0.001760810 0.003101565 -0.008904776 0.000016553 0.002516561 0.006136491 -0.002311360 0.000765043 -0.007215588 -0.002824967 -0.006493947 -0.016256033 0.007978752 0.001638960 0.007313911 0.003226076 0.001692195 0.007239584 -0.003190757 -0.001625725 0.012559695 0.000996156 -0.005153343 0.003904211 -0.000023863 -0.001183892 -0.002847663 -0.005825995 -0.001229473 -0.002879953 0.005862020 0.004562667 -0.013138484 0.009070715 0.005482332 0.003244907 -0.000513697 -0.000697594 -0.003708168 -0.004702534 0.039100064 0.010420281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.812600985410 -401.812614028645 -0.000013043235 -401.812612006599 0.000002022046 -401.812614280107 -0.000002273508 -401.812614350315 -0.000000070207 -401.812614352186 -0.000000001871 -401.812614352344 -0.000000000158 -401.812614352343 0.000000000001 -401.812614352347 -0.000000000004 -401.812614352 9 3.999140800377e+02 -1.697185224095e+03 5.164886393727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14786821. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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. (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 -18.807798 -18.763766 -13.977296 -10.029953 -9.959419 -9.936412 -9.910798 -9.898426 -1.009814 -0.932895 -0.820434 -0.712455 -0.662603 -0.593345 -0.562904 -0.509177 -0.465723 -0.442644 -0.419556 -0.411798 -0.390146 -0.382981 -0.364601 -0.354067 -0.345125 -0.336524 -0.324528 -0.315220 -0.302010 -0.259543 -0.232188 -0.162657 -0.045497 0.049967 0.074549 0.088304 0.104351 0.112420 0.116221 0.143304 0.157176 0.158812 0.161420 0.167745 0.176561 0.185979 0.189208 0.205034 0.207379 0.226492 0.247904 0.255817 0.263451 0.268673 0.281163 0.290480 0.301577 0.323638 0.344677 0.356507 0.385923 0.405652 0.412536 0.457507 0.496242 0.522943 0.559425 0.590738 0.638471 0.671104 0.742432 0.761363 0.793013 0.817824 0.841934 0.860452 0.874426 0.926132 0.942068 0.981269 0.989944 1.042733 1.060220 1.063275 1.070810 1.079829 1.092833 1.110005 1.187248 1.254257 1.272806 1.463564 1.641325 1.721821 22.380740 22.485857 22.542204 22.606627 22.618507 31.491403 41.502334 41.532228 29.115707 29.117331 22.049755 15.957180 15.959837 15.957223 15.959009 15.956574 2.485981 2.805472 1.808167 1.551122 1.550964 1.560730 1.521593 1.712945 1.409558 1.153200 1.647077 1.300406 1.595950 1.479720 1.295346 1.210693 1.489900 1.246569 1.242457 1.395889 2.121112 2.251664 2.407480 1.640426 2.278312 2.235330 1.273641 1.133612 1.171522 1.231002 1.211021 1.569946 1.013967 1.110636 1.084583 1.417054 1.180637 1.182922 1.285158 1.750716 1.875152 1.364508 1.406557 1.057974 1.149661 1.441333 1.466010 1.636271 1.628844 1.296094 2.666668 2.178286 2.277751 1.867484 2.152625 2.367078 2.829308 2.376880 1.977219 2.410272 2.498447 2.456065 2.439145 2.431117 2.426768 2.799659 2.778590 3.030367 2.923414 2.997638 2.975090 2.808193 2.691347 2.658373 2.495438 2.628248 2.590515 2.641939 2.736555 2.620856 2.700359 2.760776 2.921505 3.459530 5.057924 5.318583 57.406210 57.404741 57.389656 57.387240 57.385392 80.073677 105.850362 105.842024 3.999140800377D+02 PT560.900S 2017-06-20T14:36:05.000+02:00 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 -0.230316 -0.220491 -0.259792 -0.473385 -0.230170 0.231236 -0.683392 -0.636293 0.246170 0.210438 0.224914 0.228155 0.263969 0.215876 0.229396 0.228020 0.191088 0.237141 0.227435 0.00000 -9.93641 -9.91080 -9.89843 -1.00981 -0.93290 -0.82043 -0.71245 -0.66260 -0.59335 -0.56290 -0.50918 -0.46572 -0.44264 -0.41956 -0.41180 -0.39015 -0.38298 -0.36460 -0.35407 -0.34512 -0.33652 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 0.85925 0.95363 0.89374 0.97478 1.18495 1.25218 0.14675 0.39818 0.46540 1.13254 0.85917 0.97611 0.85772 1.30502 1.05158 1.01905 0.45540 0.21573 0.38325 1.15926 0.83120 0.82696 0.72136 0.88332 0.93986 1.24727 0.07646 0.14645 0.49345 1.17428 0.81423 0.73342 0.64685 0.81693 0.89386 0.94489 0.04897 0.13132 0.22382 1.17444 0.81423 0.75104 0.60146 0.71960 0.87744 0.97608 0.02252 0.09588 0.19315 1.17466 0.81399 0.81081 0.23039 0.85242 0.86064 0.71627 0.05765 0.06631 0.16561 1.17422 0.81437 0.72620 0.68237 0.88635 0.89969 0.93518 0.15365 0.17078 0.22891 1.17429 0.81446 0.73391 0.67651 0.83104 0.91507 0.92930 0.11681 0.20325 0.21992 0.50931 0.24096 0.50397 0.28724 0.51299 0.25822 0.51280 0.25487 0.49521 0.20708 0.50709 0.28052 0.50859 0.25949 0.50873 0.26136 0.51033 0.29914 0.51263 0.26057 0.51314 0.26383 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 -0.261277 -0.255571 -0.325600 -0.428580 -0.225853 0.251235 -0.671720 -0.614564 0.249731 0.208789 0.228788 0.232331 0.297714 0.212390 0.231923 0.229910 0.190528 0.226799 0.223027 0.00000 -4.53200747e-01 -5.96020493e-01 3.33293871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1519 -1.5149 0.8471 2.0832 -38.3678 -52.5764 -49.9140 -2.1209 2.2205 -0.3123 8.5850 -5.6237 -2.9613 -2.1209 2.2205 -0.3123 -11.6952 7.0280 -2.6450 2.6168 8.9047 3.7567 -6.3643 2.7624 -4.0875 2.1182 -1649.7190 -237.2260 -81.1223 16.9160 0.7654 17.0073 -11.0172 2.0858 -8.3594 -325.9665 -322.5888 -48.0361 2.2663 -3.2269 2.3198 0 -401.8126144 4.267E-9 3.419E-5 6.3827155,-4.1810477,-2.2016679,-1.5768447,1.650901,-0.2321787 C01 [X(C5H11N1O2)] -0.4532007 -0.5960205 0.3332939 @ -0.000012781 0.000012824 -0.000003506 0.000003692 -0.000066356 -0.000016164 -0.000022609 -0.000066926 0.000100084 0.000120296 0.000052994 -0.000052197 0.000047689 0.000021154 0.000010105 -0.000048485 0.000076025 0.000015253 -0.000025716 0.000024564 0.000006249 -0.000081054 0.000041490 -0.000047482 -0.000012724 -0.000003672 0.000002361 -0.000006559 -0.000010389 0.000012596 -0.000007334 -0.000010689 -0.000000699 -0.000010967 -0.000013664 -0.000011071 0.000000572 -0.000013035 -0.000030356 0.000011873 -0.000004618 -0.000000633 0.000001466 -0.000016682 -0.000002519 0.000002330 -0.000014494 -0.000000848 0.000013599 -0.000002321 0.000010912 0.000012018 -0.000004113 0.000004160 0.000014695 -0.000002090 0.000003753 106.059 AuxInfo=1/0/N:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000095849 EM64L-G09RevD.01 20-Jun-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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28480.inp" -scrdir="/scratch/" chk=000095849-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 000095849 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| 0.000169 0.000049 0.035759 0.012307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 378.9698680286 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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.332884 0.000000 3.649349 2.800938 0.000000 2.402015 2.466652 1.461800 0.000000 1.498510 2.763788 4.883082 3.793184 0.000000 1.390130 1.253644 2.447066 1.522058 2.451945 0.000000 2.425623 4.251569 6.065581 4.810882 1.524718 3.719151 0.000000 4.868077 4.198383 1.466702 2.475831 6.202197 3.779148 7.284365 0.000000 2.515443 3.261477 2.133165 1.106841 3.986205 2.153135 4.735233 2.887802 0.000000 2.756334 3.045026 2.170762 1.123526 4.116623 2.131694 5.007892 2.708728 1.780736 0.000000 2.122307 2.708536 5.104325 4.093123 1.105160 2.703472 2.201446 6.392445 4.531574 4.231046 0.000000 2.120393 2.703158 4.977974 4.125550 1.104731 2.707250 2.201315 6.392486 4.307416 4.685736 1.789801 0.000000 3.855131 2.355742 1.026590 2.076586 4.861568 2.489909 6.201793 2.119072 2.957610 2.687059 4.917566 4.860745 0.000000 3.398855 4.897155 6.988255 5.799857 2.164579 4.582379 1.105302 8.261252 5.788735 6.006620 2.551357 2.551510 7.022215 0.000000 2.678174 4.670282 6.151663 4.913362 2.177855 3.997962 1.103248 7.337125 4.600210 5.242622 3.114744 2.548804 6.416496 1.790845 0.000000 2.679737 4.673866 6.254490 4.886180 2.178467 3.995638 1.103314 7.337130 4.810580 4.840450 2.549734 3.114953 6.459937 1.790777 1.789869 0.000000 5.125035 4.541198 2.179913 2.799171 6.454239 4.098169 7.495277 1.119247 3.337729 2.563274 6.506250 6.801123 2.653196 8.474424 7.659264 7.398677 0.000000 5.737466 4.719751 2.109534 3.411315 6.985792 4.539119 8.160138 1.103768 3.855228 3.735130 7.140711 7.054351 2.398483 9.094451 8.215569 8.289962 1.799651 0.000000 5.104632 4.860201 2.119991 2.783135 6.528898 4.225279 7.448460 1.106900 2.758000 3.049194 6.870647 6.735895 3.002249 8.479355 7.353179 7.476727 1.792842 1.780730 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:7,8,5,4,6,3,2,1/CRV:5.3,7.1/rA:19OO1NCCC3CCHHHHHHHHHHH/rB:;;s3;s1;s1s2s4;s5;s3;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 6.4781730 0.7938219 0.7233292 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= 2359 LenP2D= 8340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.01D-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 -401.600409221620 -401.664766769833 -0.064357548213 -401.704149570932 -0.039382801099 -401.381267355342 0.322882215591 -401.787955669615 -0.406688314274 -401.811056288336 -0.023100618720 -401.812500953556 -0.001444665220 -401.812562507855 -0.000061554299 -401.812568265235 -0.000005757380 -401.812622524265 -0.000054259030 -401.812622553431 -0.000000029166 -401.812622572334 -0.000000018903 -401.812622576795 -0.000000004460 -401.812622578329 -0.000000001534 -401.812622578382 -0.000000000053 -401.812622578398 -0.000000000016 -401.812622578 16 3.999140446868e+02 -1.697185119305e+03 5.164885840108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14786993. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14781470. 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= 7.95D+01 4.19D+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= 2.24D+01 1.36D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 6.83D-02 3.46D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 2.13D-05 6.47D-04. 24 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 9.86D-10 5.16D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 7.50D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 255 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.417 1.448 64.922 0.762 -0.593 50.685 114.383 7.128 123.655 0.949 -1.183 78.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.600S 2017-06-20T14:37:39.000+02:00 -18.80780 -18.76376 -13.97729 -10.02995 -9.95943 -9.93641 -9.91080 -9.89843 -1.00981 -0.93290 -0.82043 -0.71246 -0.66260 -0.59335 -0.56290 -0.50918 -0.46572 -0.44265 -0.41956 -0.41180 -0.39015 -0.38298 -0.36460 -0.35407 -0.34513 -0.33653 -0.32453 -0.31522 -0.30201 -0.25955 -0.23219 -0.16266 -0.04550 0.04996 0.07454 0.08830 0.10435 0.11242 0.11622 0.14330 0.15718 0.15881 0.16142 0.16774 0.17656 0.18598 0.18920 0.20503 0.20738 0.22649 0.24791 0.25581 0.26344 0.26867 0.28117 0.29047 0.30158 0.32363 0.34468 0.35651 0.38592 0.40566 0.41253 0.45750 0.49623 0.52297 0.55943 0.59074 0.63848 0.67110 0.74243 0.76136 0.79300 0.81781 0.84193 0.86045 0.87443 0.92612 0.94207 0.98127 0.98994 1.04273 1.06021 1.06327 1.07081 1.07983 1.09283 1.11000 1.18725 1.25425 1.27280 1.46356 1.64133 1.72180 22.38075 22.48584 22.54220 22.60662 22.61850 31.49141 41.50233 41.53223 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 -0.261274 -0.255592 -0.325549 -0.428616 -0.225950 0.251286 -0.671708 -0.614572 0.249738 0.208791 0.228802 0.232345 0.297710 0.212396 0.231930 0.229920 0.190525 0.226797 0.223022 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 -0.261274 -0.255592 -0.027840 0.029913 0.235198 0.251286 0.002538 0.025771 0.00000 -4.42712614e-01 -5.49149087e-01 4.17375896e-01 9.14172791e+01 1.44834896e+00 6.49218647e+01 7.62339555e-01 -5.93105545e-01 5.06852223e+01 -9.3432 -1.9980 -0.0006 -0.0004 -0.0004 11.1340 40.7414 64.1917 93.7105 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 40.5682 64.0550 93.6967 119.0201 153.0883 219.2804 231.8931 252.1838 316.9057 353.2729 414.3516 560.9110 603.7494 692.0671 798.4610 812.8841 911.8515 983.1861 987.1776 1025.2089 1112.8133 1115.0756 1134.2110 1137.2047 1174.5164 1191.0393 1217.3767 1248.6310 1336.7545 1362.8145 1401.7394 1437.3364 1456.1932 1461.4337 1463.8032 1474.1385 1476.5158 1486.6395 1494.2158 1638.6441 2820.6806 2861.7037 2996.7085 3004.7707 3007.7584 3012.0116 3071.0947 3078.8201 3093.1072 3109.4118 3486.3521 2.6398 2.4549 2.7419 2.5536 2.2298 1.4242 2.1770 1.3346 3.6775 4.0690 3.4916 3.2737 1.3271 4.9678 1.1017 3.5576 4.3646 2.1176 1.7989 2.3894 2.1152 1.3580 1.7283 1.6124 4.2936 1.2776 2.8053 1.1359 1.4013 1.4881 1.2688 1.1440 1.1772 1.1118 1.0401 1.0608 1.1075 1.0706 1.0502 9.1585 1.0717 1.0574 1.0359 1.0759 1.0838 1.0586 1.1066 1.0974 1.0984 1.1027 1.0754 0.0026 0.0059 0.0142 0.0213 0.0308 0.0403 0.0690 0.0500 0.2176 0.2992 0.3532 0.6068 0.2850 1.4019 0.4138 1.3851 2.1382 1.2060 1.0329 1.4796 1.5433 0.9948 1.3099 1.2286 3.4897 1.0678 2.4495 1.0434 1.4753 1.6284 1.4689 1.3925 1.4707 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