Gaussian 09 GINC-KIMIK2133 CBGUSER 000006657 EM64L-G09RevD.01 14-Apr-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 94.0483 0 1 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32043.inp" -scrdir="/scratch/" chk=000006657.chk nprocshared=8 mem=31GB #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 000006657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 16 7 4 14 15 5 7 8 6 9 10 11 12 13 1.3569 0.9808 1.2255 1.4627 1.0192 1.019 1.5317 1.5154 1.0959 1.5235 1.0975 1.097 1.0947 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 14 3 3 3 5 5 7 4 4 4 6 6 9 5 5 5 11 11 12 1 1 2 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 16 14 15 15 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 111.911 110.097 109.9676 106.6767 110.4834 107.8776 108.2846 111.733 110.5415 107.7941 112.5378 110.4803 109.4913 109.3861 108.5739 106.1526 111.0058 109.9414 111.7434 107.9422 108.5006 107.5681 122.83 113.8436 123.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 15 15 15 3 3 3 7 7 7 8 8 8 3 3 5 5 8 8 4 4 4 9 9 9 10 10 10 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 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 5 7 8 5 7 8 6 9 10 6 9 10 6 9 10 1 2 1 2 1 2 11 12 13 11 12 13 11 12 13 -0.7874 -178.8049 -60.8195 61.5802 177.9879 -178.0815 -55.6818 60.7259 -60.2316 62.3583 178.9236 179.6568 -57.7533 58.812 59.6115 -177.7985 -61.2332 174.8312 -3.1758 -63.5407 118.4523 58.1039 -119.903 -56.22 -175.5835 65.0506 -179.4234 61.2131 -58.1528 65.1493 -54.2142 -173.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 1830 NPrTT= 9219 LenC2= 1795 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.99D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00244 0.00365 0.00696 0.02240 0.02827 0.03711 0.03818 0.04836 0.04883 0.05552 0.05638 0.05645 0.06412 0.08146 0.12096 0.14680 0.15612 0.15974 0.16030 0.16037 0.16220 0.18337 0.18772 0.21806 0.23514 0.26200 0.28972 0.30316 0.31013 0.33883 0.34020 0.34116 0.34233 0.34320 0.34823 0.36968 0.44495 0.45067 0.46779 0.51137 0.91021 RFO step: Lambda=-1.50477489D-08. 1 2 0.00052500 0.00000034 0.00000039 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.65197 1.88258 2.36429 2.77145 1.94039 1.93700 2.94891 2.91090 2.08916 2.91137 2.09524 2.09039 2.09071 2.08858 2.08460 1.91298 1.96762 1.99182 1.93970 1.93673 1.97050 1.90187 1.89478 1.88102 1.87593 1.95041 1.89058 1.89874 1.92284 1.92839 1.87067 1.93689 1.93557 1.92130 1.88276 1.88619 1.89978 2.13102 1.94792 2.20404 -0.02022 3.10063 -1.19339 0.93833 3.02129 2.85529 -1.29618 0.78679 -1.12348 0.99791 3.02582 2.98448 -1.17732 0.85059 0.95758 3.07897 -1.17631 2.75108 -0.41231 -1.37699 1.74280 0.65319 -2.51021 -1.15054 3.04026 0.93680 3.03000 0.93761 -1.16585 0.96626 -1.12612 3.05360 0.00005 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00009 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00013 0.00001 0.00004 -0.00005 -0.00004 0.00000 0.00003 0.00020 -0.00011 -0.00009 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00006 -0.00003 -0.00006 0.00006 -0.00011 0.00008 0.00004 0.00014 0.00035 0.00081 0.00104 0.00095 0.00084 0.00107 0.00097 -0.00017 -0.00020 -0.00018 -0.00028 -0.00031 -0.00029 -0.00022 -0.00025 -0.00023 0.00079 0.00102 0.00089 0.00111 0.00081 0.00104 0.00035 0.00040 0.00030 0.00037 0.00042 0.00032 0.00037 0.00042 0.00032 0.00007 0.00000 -0.00001 0.00009 0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00006 0.00004 -0.00001 0.00003 -0.00005 0.00006 -0.00008 -0.00001 0.00009 0.00000 0.00004 0.00003 0.00004 0.00001 -0.00005 -0.00007 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00008 0.00000 -0.00002 0.00002 -0.00014 -0.00012 0.00066 0.00065 0.00064 0.00059 0.00058 0.00057 0.00023 0.00029 0.00024 0.00020 0.00025 0.00021 0.00016 0.00021 0.00017 -0.00056 -0.00055 -0.00060 -0.00058 -0.00050 -0.00049 0.00027 0.00025 0.00031 0.00020 0.00018 0.00024 0.00031 0.00029 0.00035 0.00017 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00003 -0.00013 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00007 0.00005 0.00003 -0.00002 -0.00009 0.00006 -0.00005 0.00019 -0.00002 -0.00009 0.00003 0.00003 0.00006 -0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00009 -0.00002 -0.00004 -0.00002 -0.00011 0.00006 0.00006 -0.00001 0.00023 0.00147 0.00169 0.00158 0.00143 0.00165 0.00154 0.00006 0.00009 0.00007 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 0.00023 0.00047 0.00029 0.00053 0.00031 0.00056 0.00062 0.00065 0.00061 0.00056 0.00060 0.00056 0.00067 0.00071 0.00067 2.65214 1.88258 2.36424 2.77151 1.94039 1.93700 2.94888 2.91078 2.08916 2.91136 2.09523 2.09037 2.09070 2.08858 2.08459 1.91291 1.96768 1.99185 1.93968 1.93665 1.97056 1.90183 1.89497 1.88100 1.87585 1.95045 1.89062 1.89879 1.92282 1.92834 1.87062 1.93687 1.93558 1.92139 1.88273 1.88615 1.89976 2.13091 1.94798 2.20410 -0.02023 3.10086 -1.19192 0.94002 3.02288 2.85671 -1.29453 0.78833 -1.12341 0.99800 3.02589 2.98440 -1.17738 0.85052 0.95752 3.07893 -1.17636 2.75131 -0.41184 -1.37671 1.74333 0.65350 -2.50965 -1.14992 3.04092 0.93741 3.03056 0.93822 -1.16529 0.96694 -1.12541 3.05427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.002691 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.012622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 16 7 4 14 15 5 7 8 6 9 10 11 12 13 1.4034 0.9962 1.2511 1.4666 1.0268 1.025 1.5605 1.5404 1.1055 1.5406 1.1088 1.1062 1.1064 1.1052 1.1031 -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|-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 7 4 4 14 3 3 3 5 5 7 4 4 4 6 6 9 5 5 5 11 11 12 1 1 2 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 16 14 15 15 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 109.6055 112.7366 114.1228 111.1367 110.9667 112.9014 108.9694 108.563 107.7745 107.4831 111.7504 108.3225 108.7896 110.1705 110.4885 107.1817 110.9756 110.9 110.0826 107.8741 108.0707 108.8493 122.0983 111.6077 126.2819 -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 16 16 14 14 14 15 15 15 3 3 3 7 7 7 8 8 8 3 3 5 5 8 8 4 4 4 9 9 9 10 10 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 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 5 7 8 5 7 8 6 9 10 6 9 10 6 9 10 1 2 1 2 1 2 11 12 13 11 12 13 11 12 -1.1586 177.6528 -68.3765 53.7623 173.1073 163.5958 -74.2654 45.0796 -64.3706 57.1759 173.3668 170.998 -67.4555 48.7354 54.8652 176.4117 -67.3974 157.6254 -23.6238 -78.8959 99.8549 37.4248 -143.8243 -65.9209 174.1943 53.6746 173.6061 53.7213 -66.7984 55.3629 -64.5219 -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 94.0483 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.268492 0.000000 3.637964 2.663542 0.000000 2.408354 2.416052 1.462739 0.000000 2.985636 3.471957 2.460477 1.531746 0.000000 4.389686 4.781916 2.974381 2.540872 1.523457 0.000000 1.356900 1.225493 2.407717 1.515428 2.522261 3.884384 0.000000 2.648577 3.093457 2.084782 1.095855 2.173733 2.796981 2.124246 0.000000 3.330382 3.436233 2.742390 2.174186 1.097486 2.152989 2.762089 3.083791 0.000000 2.680211 3.861892 3.403956 2.161242 1.096994 2.142190 2.754921 2.511958 1.754347 0.000000 4.568833 5.180137 3.307829 2.775422 2.171361 1.094663 4.187408 2.583790 3.070983 2.522682 0.000000 5.011135 5.591347 3.987055 3.483457 2.158096 1.094854 4.674773 3.774978 2.493529 2.436132 1.770708 0.000000 5.019423 4.931103 2.714904 2.855070 2.180241 1.094259 4.248069 3.225778 2.500558 3.066818 1.776478 1.766168 0.000000 3.912829 2.582170 1.019225 2.050116 2.674599 3.306650 2.621508 2.939590 2.527371 3.666032 3.905438 4.169402 2.928646 0.000000 3.829165 2.538238 1.019045 2.048439 3.351211 3.912027 2.572893 2.380641 3.664660 4.182028 4.085019 4.957213 3.654779 1.635051 0.000000 0.980838 2.390353 4.352539 3.275064 3.878385 5.327743 1.948464 3.549653 4.061767 3.559968 5.546676 5.915949 5.921216 4.513874 4.417554 0.000000 4.4095417 1.8082903 1.3958393 -9.89850 -9.87373 -1.04216 -0.95566 -0.82347 -0.70529 -0.64838 -0.57122 -0.53592 -0.46645 -0.45338 -0.42377 -0.40565 -0.39979 -0.36430 -0.35556 -0.34129 -0.31950 -0.30022 -0.29406 -0.28493 -0.23720 -0.18672 -0.04655 0.03402 0.07046 0.10289 0.11958 0.12743 0.14495 0.15488 0.16892 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0.00632 -0.01798 0.00783 -0.03144 0.05426 -0.02782 1.34761 0.32859 -0.29662 0.21800 0.39196 -0.01384 -0.19461 -0.52454 0.01599 -0.49154 -0.37907 -0.07489 0.30613 0.31164 0.33527 -0.11691 0.12789 0.20442 -0.33855 -0.03767 -0.36906 -0.70992 0.36887 0.35236 -0.05186 -0.23354 0.02343 0.31374 -0.09955 0.17625 0.00546 0.05772 0.02219 -0.64940 0.51358 -1.54628 0.22976 -0.93763 0.55388 0.11989 0.32129 -0.60426 -0.21649 0.12712 0.65718 0.36785 -0.37946 -0.23029 0.24458 -0.34059 -0.14469 0.38761 -0.00114 -0.05023 -0.06874 0.02758 -0.01172 -0.00507 -0.00280 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85944 0.95142 0.86469 1.10232 1.12028 1.25606 0.29544 0.31822 0.49348 1.13248 0.85922 0.97408 0.83291 1.19669 1.17919 1.02462 0.33146 0.34804 0.34977 1.15937 0.83104 0.84296 0.78000 1.18553 0.90925 0.97720 0.49066 0.17383 0.17338 1.17430 0.81410 0.73718 0.54983 0.86128 0.82090 0.94185 0.05309 0.02168 0.22174 1.17426 0.81424 0.72859 0.59773 0.86277 0.91551 0.89916 0.05010 0.18459 0.15903 1.17421 0.81436 0.72703 0.66898 0.86571 0.93818 0.92025 0.13008 0.22059 0.20967 1.17462 0.81383 0.81470 0.21162 0.93107 0.79023 0.73530 0.13146 0.10827 0.16686 0.51619 0.22786 0.51718 0.27726 0.51582 0.25541 0.51502 0.27614 0.51548 0.27428 0.51195 0.24310 0.50694 0.23122 0.50869 0.21356 0.47812 0.14147 -0.5862 1.5699 -0.0005 1.6758 -43.3802 -43.5727 -41.2306 -2.4125 -2.6111 -0.7806 -0.6524 -0.8449 1.4973 -2.4125 -2.6111 -0.7806 -29.4071 -3.0930 1.4651 -14.4644 23.2436 1.8308 -4.2597 -2.1968 -3.1675 5.9565 -704.5236 -272.5567 -84.0861 -50.6240 -9.8297 1.0828 1.0640 3.3798 2.4425 -158.6098 -137.8098 -60.1096 -3.7114 -4.6618 1.1975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.323941 0.000000 3.700443 2.911444 0.000000 2.436042 2.493794 1.466589 0.000000 3.109648 3.380965 2.494769 1.560496 0.000000 4.412048 4.796168 3.046818 2.567191 1.540630 0.000000 1.403360 1.251129 2.506375 1.540384 2.517616 3.896308 0.000000 2.517501 3.266979 2.104089 1.105537 2.170406 2.741787 2.149003 0.000000 3.623294 3.276543 2.710013 2.179980 1.108754 2.186524 2.796220 3.078134 0.000000 2.735401 3.613058 3.432581 2.184214 1.106185 2.188654 2.646944 2.537585 1.782582 0.000000 4.455318 5.274645 3.523506 2.875944 2.194965 1.106355 4.207420 2.602654 3.108850 2.514833 0.000000 5.150872 5.534461 4.008377 3.529951 2.193159 1.105229 4.704932 3.785158 2.499414 2.571276 1.787780 0.000000 4.988318 4.978436 2.669757 2.762878 2.181183 1.103123 4.225531 3.000967 2.570005 3.099415 1.788307 1.796166 0.000000 4.073317 2.711347 1.026810 2.090281 2.805068 3.517955 2.717970 2.982736 2.595729 3.756846 4.214998 4.308807 3.109393 0.000000 3.994606 3.204025 1.025016 2.104827 3.403898 3.873668 2.888529 2.372008 3.712534 4.249577 4.156437 4.897088 3.431491 1.692349 0.000000 0.996218 2.405601 4.447225 3.306047 3.944885 5.329040 1.974862 3.478705 4.286176 3.511101 5.425003 6.007607 5.903201 4.675798 4.687397 0.000000 4.0623583 1.7274430 1.3942441 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= 88 88 88 88 88 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 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= 1830 NPrTT= 9219 LenC2= 1791 LenP2D= 6704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.56D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.336207534136 -362.416073403159 -0.079865869023 -362.489668876571 -0.073595473412 -361.883256137820 0.606412738751 -362.504148046278 -0.620891908458 -362.571155301747 -0.067007255469 -362.572458852466 -0.001303550718 -362.572555793868 -0.000096941402 -362.572567581605 -0.000011787737 -362.572589887623 -0.000022306019 -362.572589783493 0.000000104131 -362.572589953429 -0.000000169936 -362.572589975048 -0.000000021620 -362.572589980625 -0.000000005577 -362.572589980854 -0.000000000228 -362.572589980862 -0.000000000008 -362.572589980860 0.000000000002 -362.572589981 17 3.613482362440e+02 -1.488475968004e+03 4.447324797701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624552. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30630004e-01 6.17640457e-01 -2.12759944e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005821172 0.028139741 0.008695824 -0.031859199 -0.025870194 -0.018582951 0.010390714 -0.005519674 0.005839967 0.001135404 -0.008294305 -0.005101990 0.002830312 0.008603383 0.002437358 0.004908664 -0.001340105 -0.002297150 0.016578677 0.007586374 0.009625142 0.003020327 0.004663346 0.005989441 -0.003178706 -0.003222975 -0.006679240 -0.003997619 0.005270320 0.001221672 0.001591778 0.000090347 0.006804653 0.005009295 0.004967359 -0.003119558 0.000067887 -0.005777740 0.001475014 0.002082557 -0.002883991 -0.009651441 -0.002613924 -0.007691584 0.006636027 -0.011787340 0.001279697 -0.003292767 0.031859199 0.009609077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.580697372308 -362.580723989463 -0.000026617155 -362.580724072119 -0.000000082656 -362.580724149045 -0.000000076926 -362.580724204209 -0.000000055164 -362.580724217633 -0.000000013424 -362.580724217733 -0.000000000100 -362.580724217751 -0.000000000018 -362.580724217746 0.000000000005 -362.580724218 9 3.608816341461e+02 -1.476402233439e+03 4.390523410284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623878. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 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 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 -18.814087 -18.770972 -13.981184 -10.034850 -9.950317 -9.901675 -9.877864 -1.018637 -0.939322 -0.816804 -0.700821 -0.640246 -0.561536 -0.527074 -0.466528 -0.443209 -0.421553 -0.403689 -0.393215 -0.367132 -0.352732 -0.338513 -0.315338 -0.298292 -0.294642 -0.278475 -0.237384 -0.190248 -0.054467 0.033024 0.063972 0.102029 0.115722 0.122484 0.133661 0.146742 0.157352 0.171089 0.185876 0.192512 0.205805 0.209868 0.248120 0.264284 0.270285 0.293749 0.304234 0.318037 0.348169 0.370286 0.376967 0.427985 0.444148 0.457428 0.471479 0.507902 0.515736 0.575718 0.587468 0.655815 0.660945 0.696885 0.734577 0.802583 0.812010 0.846489 0.883200 0.945210 0.954213 0.982211 1.001152 1.031787 1.080954 1.107787 1.112327 1.167834 1.197850 1.338874 1.396021 1.590304 1.686629 22.384688 22.555063 22.613754 22.656480 31.465917 41.450419 41.523535 29.116217 29.117263 22.049451 15.956837 15.959124 15.958184 15.957489 2.511351 2.852578 1.775621 1.505491 1.595520 1.701791 1.480108 1.343196 1.415765 2.012890 1.567705 1.547535 1.226206 1.775711 1.601020 1.526447 1.273232 1.136006 2.316532 2.407522 1.754021 2.311033 1.554509 1.270365 1.058449 1.187385 1.335610 1.887742 1.121139 1.837305 1.327834 1.047276 1.364382 1.472138 1.412577 1.581210 1.647028 1.410605 2.117361 1.298935 1.409861 1.254368 1.733656 1.935651 2.432291 2.006775 2.089926 2.752430 2.363924 2.125427 2.242759 2.735474 2.541268 2.307850 2.209064 2.555442 2.745518 2.857659 2.775675 3.096996 3.069646 3.005074 2.680183 3.005855 2.830017 2.542429 2.731416 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-0.11396 0.05903 -0.05230 -0.01496 0.00156 0.00516 -0.00425 0.03807 -0.00018 0.19131 0.04688 -0.04693 0.03133 0.03510 -0.04521 -0.00799 0.02974 -0.00583 -0.04039 -0.01998 0.05386 -0.04544 0.06719 0.04013 0.01582 -0.02749 0.03245 -0.01373 0.00476 -0.03803 -0.00150 0.04743 0.17218 0.06836 -0.00254 -0.05702 -0.00257 -0.20771 0.13394 0.05633 0.09677 0.12787 -0.37735 0.24848 -0.35098 0.22996 0.45756 -0.39307 0.63382 -0.06351 0.44857 -0.49128 0.12675 -0.13927 0.15028 0.03484 -0.32522 -0.24024 -0.19285 -0.42595 -0.46015 -0.01347 0.00484 0.00055 0.00436 -0.00495 -0.02729 0.01186 0.00044 -0.00007 0.00040 -0.00037 0.00169 0.00009 0.00011 0.00891 0.00409 -0.01004 -0.01660 0.04536 0.07513 0.05643 -0.03632 -0.05637 -0.01929 -0.03820 0.02314 -0.02045 -0.07823 0.03830 -0.04251 -0.01553 -0.00169 0.00267 0.01833 0.05985 -0.01337 1.29681 0.22524 -0.41446 0.22420 0.41793 -0.31258 0.12558 0.45969 -0.12813 -0.22409 -0.03570 0.15179 -0.12964 0.55073 0.30476 0.03111 0.10515 0.17788 -0.26098 -0.16277 -0.30849 -0.74985 0.02100 0.36090 0.05545 0.01922 -0.20645 0.30602 -0.18321 -0.10357 0.04357 0.01433 -0.14818 0.71585 -0.92652 1.28970 -0.29167 -0.89924 0.42089 -0.31259 -0.16647 -0.55147 -0.07375 -0.12950 0.65520 -0.25212 0.06695 -0.57519 -0.35373 0.02549 0.27858 0.32456 -0.00495 -0.04929 -0.06422 0.02071 -0.02020 -0.00828 0.00369 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13238 0.85936 0.95482 0.88600 1.10089 1.11242 1.22883 0.32127 0.34629 0.47432 1.13255 0.85916 0.97821 0.84535 1.17168 1.16842 1.03413 0.34131 0.38898 0.31443 1.15930 0.83118 0.83312 0.77036 1.22119 0.89919 0.95971 0.56364 0.16669 0.16349 1.17436 0.81414 0.73403 0.57076 0.84739 0.80798 0.93945 0.04821 0.01076 0.20441 1.17432 0.81423 0.72843 0.61122 0.85218 0.90430 0.89138 0.05668 0.16867 0.16402 1.17425 0.81438 0.72551 0.68228 0.85980 0.93775 0.90808 0.13646 0.23656 0.20495 1.17476 0.81380 0.81571 0.26161 0.89818 0.75446 0.74790 0.12600 0.12320 0.13926 0.51179 0.24976 0.51240 0.28246 0.51261 0.26568 0.51080 0.28547 0.51078 0.27595 0.50663 0.24133 0.49795 0.22261 0.50205 0.21827 0.47303 0.14992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.416573 -0.234220 -0.567874 -0.151481 -0.365444 -0.680024 0.145114 0.238447 0.205144 0.221705 0.203730 0.213270 0.252032 0.279448 0.279681 0.377045 0.00000 -7.59510398e-02 2.79787315e-01 2.78691126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1930 0.7111 0.7084 1.0221 -44.1321 -40.5822 -43.0110 -2.1854 -3.4826 -2.1166 -1.5570 1.9929 -0.4359 -2.1854 -3.4826 -2.1166 -27.6361 -10.1874 6.2149 -15.8701 19.8892 7.7976 0.0866 -5.1546 0.0232 4.4200 -709.6863 -254.7534 -114.0921 -34.5198 -27.6278 3.7529 -11.5673 -3.6876 -8.3708 -155.0199 -149.2058 -62.0745 -5.0809 -3.8503 4.4393 0 -362.5807242 6.65E-9 1.846E-5 -1.1575944,1.4817024,-0.324108,-1.6247844,-2.5891996,-1.5736387 C01 [X(C4H9N1O2)] -0.075951 0.2797873 0.2786911 @ -0.000031341 0.000032679 0.000017354 0.000022700 0.000018217 0.000031268 0.000005466 -0.000024345 0.000010968 -0.000033105 0.000036511 0.000000757 -0.000007789 -0.000015793 -0.000003567 -0.000009422 0.000009043 0.000010648 0.000027390 -0.000071600 -0.000039702 0.000000711 0.000000878 -0.000007222 -0.000000024 0.000004137 0.000003944 0.000002457 0.000002792 -0.000009036 -0.000003849 0.000006376 -0.000007031 0.000003438 0.000004912 -0.000001338 0.000006595 0.000008915 -0.000002882 0.000020183 -0.000005731 0.000000325 0.000000591 -0.000002712 -0.000001469 -0.000004002 -0.000004279 -0.000003017 94.0483 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000006657 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3634.inp" -scrdir="/scratch/" chk=000006657-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 000006657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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| 0.000149 0.000039 0.017630 0.003300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.704354e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 313.8875227681 88 204 88 28 28 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 94.0483 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.323941 0.000000 3.700443 2.911444 0.000000 2.436042 2.493794 1.466589 0.000000 3.109649 3.380966 2.494770 1.560496 0.000000 4.412047 4.796168 3.046818 2.567191 1.540630 0.000000 1.403360 1.251130 2.506375 1.540384 2.517616 3.896308 0.000000 2.517500 3.266979 2.104089 1.105538 2.170406 2.741788 2.149002 0.000000 3.623294 3.276544 2.710013 2.179980 1.108754 2.186524 2.796220 3.078134 0.000000 2.735401 3.613058 3.432580 2.184213 1.106185 2.188654 2.646944 2.537586 1.782581 0.000000 4.455317 5.274645 3.523506 2.875944 2.194964 1.106355 4.207420 2.602654 3.108850 2.514832 0.000000 5.150871 5.534461 4.008377 3.529950 2.193158 1.105229 4.704931 3.785158 2.499414 2.571275 1.787780 0.000000 4.988318 4.978436 2.669758 2.762878 2.181182 1.103122 4.225531 3.000968 2.570005 3.099414 1.788307 1.796166 0.000000 4.073317 2.711347 1.026810 2.090281 2.805069 3.517954 2.717971 2.982736 2.595729 3.756846 4.214999 4.308807 3.109394 0.000000 3.994606 3.204025 1.025015 2.104828 3.403898 3.873667 2.888529 2.372009 3.712533 4.249577 4.156437 4.897088 3.431491 1.692349 0.000000 0.996219 2.405601 4.447225 3.306048 3.944885 5.329040 1.974862 3.478705 4.286176 3.511101 5.425003 6.007606 5.903201 4.675798 4.687398 0.000000 C4H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s1s2s4;s4;s5;s5;s6;s6;s6;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 4.0623576 1.7274431 1.3942440 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= 1830 NPrTT= 9219 LenC2= 1791 LenP2D= 6704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.56D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.348259567634 -362.423341081164 -0.075081513530 -362.478724964038 -0.055383882873 -361.948094708620 0.530630255418 -362.530369990495 -0.582275281875 -362.576777461059 -0.046407470564 -362.580423576535 -0.003646115476 -362.580810873603 -0.000387297068 -362.580822831850 -0.000011958247 -362.580733978325 0.000088853524 -362.580733951134 0.000000027191 -362.580734031107 -0.000000079973 -362.580734035373 -0.000000004266 -362.580734042785 -0.000000007412 -362.580734043121 -0.000000000336 -362.580734043129 -0.000000000008 -362.580734043131 -0.000000000001 -362.580734043 17 3.608816600948e+02 -1.476402253504e+03 4.390523365977e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8618449. 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= 3916 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= 3.29D-15 1.96D-09 XBig12= 6.74D+01 4.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 1.34D+01 1.09D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 3.20D-02 3.09D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 1.00D-05 4.22D-04. 21 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 4.14D-10 3.48D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 4.05D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 216 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.795 0.813 58.453 -1.797 2.718 47.872 90.053 -2.471 102.513 -7.974 15.684 83.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245.900S 2017-04-14T11:29:52.000+02:00 -18.81408 -18.77098 -13.98118 -10.03485 -9.95032 -9.90167 -9.87786 -1.01864 -0.93932 -0.81680 -0.70082 -0.64025 -0.56154 -0.52707 -0.46653 -0.44321 -0.42155 -0.40369 -0.39321 -0.36713 -0.35273 -0.33851 -0.31534 -0.29829 -0.29464 -0.27848 -0.23739 -0.19024 -0.05447 0.03303 0.06397 0.10203 0.11572 0.12248 0.13366 0.14674 0.15734 0.17109 0.18588 0.19251 0.20580 0.20987 0.24813 0.26428 0.27030 0.29375 0.30423 0.31804 0.34819 0.37031 0.37697 0.42799 0.44416 0.45741 0.47148 0.50790 0.51573 0.57572 0.58747 0.65582 0.66093 0.69688 0.73458 0.80261 0.81204 0.84648 0.88320 0.94522 0.95422 0.98221 1.00116 1.03178 1.08096 1.10779 1.11232 1.16784 1.19785 1.33886 1.39602 1.59032 1.68662 22.38469 22.55506 22.61375 22.65648 31.46592 41.45042 41.52353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.416569 -0.234209 -0.567864 -0.151555 -0.365337 -0.680016 0.145134 0.238442 0.205124 0.221691 0.203713 0.213264 0.252025 0.279440 0.279679 0.377035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.039533 -0.234209 -0.008745 0.086887 0.061479 -0.011013 0.145134 0.00000 -9.03197031e-02 -3.03441304e-01 -2.47974080e-01 6.47945923e+01 8.12711474e-01 5.84530371e+01 -1.79688507e+00 2.71834565e+00 4.78717868e+01 -15.5199 0.0005 0.0007 0.0009 4.5685 12.3823 39.9617 93.3057 176.6845 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 39.7355 93.1346 176.6838 211.3435 212.7563 260.9756 313.5563 368.0802 489.9929 583.7447 605.2168 679.2597 694.7402 780.3208 825.0385 906.6814 1004.1213 1023.7123 1030.3960 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