Gaussian 09 GINC-KIMIK2025 CBGUSER 000223373 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15443.inp" -scrdir="/scratch/" chk=000223373.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 8 20 14 21 14 6 6 11 8 9 10 14 15 11 16 12 17 13 13 18 19 1.4166 0.9942 1.3711 0.9982 1.2034 1.2197 1.2191 1.483 1.5129 1.3979 1.4045 1.5355 1.1243 1.4021 1.0993 1.3972 1.096 1.4025 1.397 1.0915 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 8 14 4 4 5 8 8 9 1 1 1 7 7 14 7 7 11 7 7 12 6 6 9 10 10 13 11 11 12 2 2 3 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 5 11 11 9 10 10 7 14 15 14 15 15 11 16 16 12 17 17 9 13 13 13 18 18 12 19 19 3 8 8 111.2372 112.9524 125.0718 117.3919 117.5361 119.8476 119.9907 120.1202 112.8547 108.1686 103.0489 110.7663 110.8231 110.925 118.8783 120.8557 120.2626 120.2943 119.744 119.9616 119.2018 119.303 121.4951 120.2777 119.9499 119.7723 118.9283 119.9263 121.1453 121.6081 110.0098 128.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 20 20 20 21 21 4 4 5 5 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 7 7 15 15 7 7 16 16 7 7 17 17 6 6 9 9 10 10 18 18 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 14 14 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 15 3 8 9 13 9 13 1 14 15 1 14 15 11 16 11 16 12 17 12 17 2 3 2 3 2 3 6 13 6 13 13 18 13 18 12 19 12 19 11 19 11 19 -73.0633 49.8435 167.3539 1.514 -178.3133 -177.7801 2.105 2.3489 -177.766 -8.4139 -129.8612 106.5749 173.9241 52.4768 -71.0871 -178.6083 0.7235 -0.9494 178.3825 178.4031 -1.5697 0.7476 -179.2253 152.042 -27.7704 -83.7902 96.3974 39.715 -140.0973 -179.5392 0.5783 1.1249 -178.7576 -0.1493 179.9042 179.8235 -0.123 -179.8736 -0.01 0.0088 179.8723 -0.2255 179.9127 179.7211 -0.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4434 LenP2D= 15487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00593 0.00642 0.01016 0.01520 0.01647 0.02044 0.02061 0.02066 0.02085 0.02093 0.02109 0.02121 0.02127 0.04318 0.06188 0.06834 0.08106 0.09651 0.15220 0.15723 0.15998 0.16001 0.16003 0.16339 0.18669 0.20148 0.21703 0.21962 0.22581 0.23815 0.24832 0.25001 0.25022 0.26180 0.27255 0.30310 0.31390 0.31858 0.33810 0.34119 0.34242 0.34647 0.35702 0.41487 0.42018 0.43737 0.45011 0.45416 0.45805 0.46863 0.47931 0.49109 0.50904 0.67697 0.95620 1.01970 RFO step: Lambda=-4.01758750D-07. 1 2 3 0.00174026 0.00000109 0.00000000 0.00000094 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.73723 1.88417 2.61810 1.88188 2.36386 2.44045 2.43756 2.81167 2.91369 2.66327 2.68026 2.90789 2.08901 2.66476 2.06413 2.67019 2.06966 2.66566 2.66508 2.06846 2.06528 1.89190 1.92841 2.16523 2.05695 2.06101 2.08283 2.10977 2.09036 1.95918 1.89935 1.88283 1.93046 1.90335 1.88673 2.07142 2.10603 2.10545 2.10187 2.08905 2.09224 2.07134 2.07226 2.13957 2.10283 2.09098 2.08937 2.06025 2.08922 2.13371 2.16306 1.96690 2.15322 -1.82914 0.31360 2.35664 -0.03002 3.11542 -3.12530 0.01007 0.01889 -3.12893 0.15682 -1.96826 2.24227 -2.96161 1.19650 -0.87615 -3.13227 -0.01612 -0.01358 3.10257 3.12593 -0.02351 0.00761 3.14134 2.85863 -0.27914 -1.26464 1.88078 0.81807 -2.31970 -3.13662 0.01146 0.03041 -3.10470 0.00110 -3.13846 -3.13262 0.01100 -3.13799 -0.00032 -0.00289 3.13478 -0.00346 -3.14103 3.13610 -0.00146 0.00002 -0.00002 0.00018 0.00002 -0.00020 0.00000 0.00006 -0.00003 -0.00011 -0.00002 0.00002 0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00007 -0.00004 -0.00004 -0.00008 0.00009 -0.00001 -0.00015 -0.00002 0.00004 0.00014 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00009 0.00005 0.00004 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00013 0.00011 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00004 -0.00005 0.00015 0.00028 -0.00009 0.00002 -0.00006 -0.00003 -0.00011 0.00000 0.00000 -0.00002 0.00037 0.00023 0.00031 -0.00014 -0.00016 -0.00003 0.00004 -0.00002 -0.00047 -0.00022 0.00018 0.00017 0.00026 0.00009 -0.00008 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00006 -0.00009 0.00016 0.00004 -0.00002 -0.00002 -0.00011 0.00009 0.00002 -0.00022 0.00004 0.00019 -0.00093 -0.00118 -0.00109 0.00015 -0.00004 0.00023 0.00050 -0.00047 -0.00021 0.00106 0.00155 0.00117 0.00153 0.00201 0.00164 0.00004 0.00036 -0.00042 -0.00010 -0.00004 -0.00009 0.00043 0.00038 0.00041 0.00022 -0.00022 -0.00040 0.00026 0.00007 0.00039 0.00012 0.00007 -0.00020 -0.00012 -0.00011 -0.00008 -0.00006 -0.00009 -0.00024 0.00018 0.00003 -0.00018 -0.00002 -0.00019 -0.00004 0.00015 -0.00014 0.00038 -0.00003 -0.00020 -0.00004 0.00003 0.00008 -0.00044 -0.00004 0.00006 -0.00017 -0.00012 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00007 -0.00001 0.00002 0.00003 -0.00042 0.00001 -0.00001 0.00000 -0.00006 0.00008 -0.00002 -0.00029 -0.00003 0.00022 0.00023 0.00015 -0.00029 -0.00011 0.00022 -0.00012 0.00010 -0.00004 -0.00006 -0.00009 -0.00009 0.00019 -0.00007 0.00000 0.00007 -0.00009 -0.00004 0.00013 0.00003 -0.00008 0.00004 -0.00014 -0.00006 -0.00030 0.00009 0.00019 -0.00062 -0.00068 0.00023 0.00017 0.00054 0.00062 0.00074 0.00066 0.00073 0.00085 -0.00003 -0.00006 -0.00014 -0.00017 0.00006 0.00010 0.00018 0.00022 -0.00025 -0.00015 -0.00047 -0.00038 -0.00033 -0.00023 -0.00013 -0.00006 -0.00009 -0.00003 -0.00002 -0.00006 -0.00006 -0.00010 0.00028 0.00013 0.00021 0.00007 -0.00017 -0.00002 -0.00013 0.00002 0.00002 -0.00003 0.00036 0.00004 -0.00018 -0.00005 0.00002 0.00012 -0.00049 0.00000 0.00001 -0.00002 0.00016 -0.00006 0.00004 -0.00002 -0.00002 -0.00012 0.00007 -0.00002 0.00001 0.00040 -0.00019 0.00032 -0.00016 -0.00016 -0.00010 0.00012 -0.00004 -0.00075 -0.00024 0.00040 0.00040 0.00042 -0.00020 -0.00019 0.00027 -0.00008 0.00012 -0.00004 -0.00007 -0.00016 -0.00018 0.00034 -0.00003 -0.00002 0.00005 -0.00021 0.00005 0.00015 -0.00019 -0.00004 0.00023 -0.00107 -0.00124 -0.00139 0.00024 0.00014 -0.00038 -0.00018 -0.00024 -0.00004 0.00161 0.00216 0.00191 0.00219 0.00274 0.00250 0.00002 0.00030 -0.00056 -0.00028 0.00002 0.00002 0.00061 0.00060 0.00016 0.00007 -0.00069 -0.00078 -0.00007 -0.00016 0.00027 0.00006 -0.00002 -0.00023 -0.00014 -0.00016 -0.00014 -0.00016 0.00019 -0.00011 0.00040 0.00010 -0.00035 -0.00004 -0.00033 -0.00002 2.73725 1.88414 2.61845 1.88192 2.36367 2.44040 2.43758 2.81179 2.91320 2.66327 2.68027 2.90787 2.08918 2.66469 2.06417 2.67017 2.06964 2.66554 2.66515 2.06844 2.06528 1.89230 1.92822 2.16555 2.05679 2.06084 2.08273 2.10989 2.09032 1.95842 1.89911 1.88323 1.93086 1.90377 1.88653 2.07123 2.10631 2.10537 2.10199 2.08901 2.09217 2.07118 2.07207 2.13992 2.10280 2.09097 2.08942 2.06004 2.08927 2.13386 2.16287 1.96686 2.15345 -1.83021 0.31236 2.35524 -0.02979 3.11556 -3.12568 0.00988 0.01866 -3.12896 0.15842 -1.96610 2.24419 -2.95942 1.19925 -0.87366 -3.13225 -0.01582 -0.01414 3.10229 3.12595 -0.02350 0.00821 -3.14124 2.85879 -0.27907 -1.26533 1.88000 0.81800 -2.31986 -3.13635 0.01152 0.03038 -3.10493 0.00096 -3.13863 -3.13276 0.01084 -3.13780 -0.00043 -0.00249 3.13488 -0.00382 -3.14107 3.13578 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000047 0.007060 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.678565e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 8 20 14 21 14 6 6 11 8 9 10 14 15 11 16 12 17 13 13 18 19 1.4485 0.9971 1.3854 0.9958 1.2509 1.2914 1.2899 1.4879 1.5419 1.4093 1.4183 1.5388 1.1055 1.4101 1.0923 1.413 1.0952 1.4106 1.4103 1.0946 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A32 8 14 4 4 5 8 8 9 1 1 1 7 7 14 7 7 11 7 7 12 6 6 9 10 10 13 11 11 12 2 2 3 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 5 11 11 9 10 10 7 14 15 14 15 15 11 16 16 12 17 17 9 13 13 13 18 18 12 19 19 3 8 8 108.3976 110.4895 124.0585 117.8544 118.0869 119.3374 120.8808 119.7686 112.2525 108.8249 107.8782 110.6073 109.0539 108.1017 118.6837 120.6669 120.6332 120.4283 119.6936 119.8766 118.6789 118.7316 122.5885 120.4831 119.8045 119.7123 118.0436 119.7033 122.2527 123.9342 112.6948 123.3706 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-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 = -0.0001|-DE/DX = 0.0001|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 20 20 20 21 21 4 4 5 5 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 7 7 15 15 7 7 16 16 7 7 17 17 6 6 9 9 10 10 18 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 14 14 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 15 3 8 9 13 9 13 1 14 15 1 14 15 11 16 11 16 12 17 12 17 2 3 2 3 2 3 6 13 6 13 13 18 13 18 12 19 12 19 11 19 11 -104.8019 17.9677 135.0254 -1.7202 178.5002 -179.0662 0.5767 1.0826 -179.2745 8.9848 -112.7729 128.4728 -169.6878 68.5545 -50.1998 -179.4658 -0.9234 -0.7782 177.7642 179.1028 -1.3473 0.4359 -180.0142 163.7874 -15.9937 -72.4585 107.7605 46.8722 -132.9089 -179.715 0.6566 1.7421 -177.8863 0.0631 -179.8206 -179.4859 0.6303 -179.7939 -0.0186 -0.1656 179.6096 -0.1984 -179.9676 179.6855 -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 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-0.51582 0.15198 -0.13877 0.02177 -0.07730 0.01554 0.35255 0.34768 -0.16851 -0.01203 -0.02507 0.01596 -0.04165 0.00122 -0.06243 0.02535 0.00423 0.00643 0.00078 -0.00133 -0.00137 -0.00001 -0.00573 0.00115 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85950 0.94486 0.89601 1.35299 0.95927 1.15114 0.52679 0.18852 0.40647 1.13231 0.85943 0.94985 0.87834 1.16900 1.14450 1.15320 0.40884 0.34921 0.37430 1.13247 0.85920 0.97785 0.82423 1.10586 1.16417 1.13773 0.36262 0.28231 0.33055 1.13260 0.85893 0.98234 0.90654 0.99285 1.23654 1.12030 0.20469 0.38651 0.35984 1.13260 0.85893 0.98281 0.90517 1.35669 0.98525 1.00766 0.41796 0.23764 0.29192 1.15949 0.83052 0.90136 0.56036 1.00628 0.99309 0.98459 0.13166 0.17253 0.22935 1.17436 0.81391 0.75822 0.38643 0.89772 0.87860 0.83303 -0.15395 -0.05962 0.05792 1.17434 0.81401 0.74203 0.60089 0.90871 0.81258 0.87244 0.06788 0.12167 0.14092 1.17433 0.81396 0.74937 0.59242 0.90688 0.89474 0.83081 0.13865 0.23934 0.20955 1.17437 0.81400 0.75454 0.56454 0.94970 0.86735 0.80761 0.11235 0.14969 0.17277 1.17437 0.81391 0.76879 0.35193 0.85696 0.86442 0.86522 -0.10202 -0.03365 0.07485 1.17438 0.81410 0.75590 0.52118 0.91806 0.88173 0.82387 -0.07597 0.16461 0.20261 1.17437 0.81403 0.75520 0.56944 0.96831 0.85127 0.80382 0.15423 0.12180 0.16994 1.17460 0.81388 0.81219 0.22701 0.79912 0.80888 0.85524 0.14366 0.08742 0.14046 0.49988 0.21638 0.50017 0.18382 0.51101 0.20896 0.51562 0.24132 0.50621 0.20662 0.47734 0.16017 0.46716 0.14538 3.3237 -4.0254 -2.9893 6.0156 -89.0635 -78.0868 -81.3008 -0.3225 0.1322 2.4415 -6.2465 4.7302 1.5162 -0.3225 0.1322 2.4415 77.6821 22.3442 -34.2780 1.8802 -45.2142 -46.9579 2.0615 -12.4621 -21.3835 17.5960 -2937.7598 -623.2462 -451.2921 36.9461 138.3269 129.7603 -135.9250 147.6681 -158.2796 -592.2221 -514.0683 -177.1074 -15.3724 86.1936 1.3844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651567 0.000000 2.734283 2.327894 0.000000 6.318920 7.612533 7.475593 0.000000 4.803808 6.990752 6.261980 2.279799 0.000000 5.064735 6.652398 6.337652 1.291430 1.289901 0.000000 2.483327 3.073767 3.429899 4.807260 4.182428 3.782029 0.000000 1.448479 2.435649 2.459712 6.179992 5.143405 5.040459 1.541859 0.000000 2.790397 4.336978 4.122605 3.649754 2.773754 2.493184 1.409339 2.548117 0.000000 3.799085 3.103594 4.253818 5.014833 5.014976 4.278287 1.418332 2.575623 2.445979 0.000000 4.197031 5.297730 5.324207 2.382663 2.384275 1.487871 2.425376 3.838896 1.410128 2.790420 0.000000 4.932337 4.376919 5.441981 4.180281 4.802224 3.778531 2.457284 3.875201 2.833715 1.413004 2.418543 0.000000 5.110269 5.347646 5.912945 2.771009 3.651169 2.494272 2.846766 4.388527 2.474061 2.450984 1.410608 1.410301 0.000000 2.429898 1.385438 1.250898 7.038887 6.060464 5.943124 2.532850 1.538791 3.556513 3.190346 4.736350 4.489415 5.147355 0.000000 2.074433 2.596616 3.208832 6.831150 5.921087 5.747863 2.170769 1.105459 3.305078 2.804609 4.488396 4.153687 4.858892 2.155684 0.000000 2.399110 4.814165 4.082856 3.987064 2.446690 2.705733 2.179375 2.751858 1.092291 3.441304 2.179729 3.925564 3.458613 3.772558 3.579717 0.000000 4.177279 2.576169 4.278252 6.086426 6.086642 5.373493 2.179483 2.777363 3.436330 1.095219 3.885624 2.176662 3.440569 3.100177 2.705100 4.345777 0.000000 5.913271 4.851124 6.224905 4.842574 5.774607 4.662679 3.446537 4.749550 3.928250 2.175359 3.415320 1.094582 2.171936 5.225411 4.891111 5.020045 2.502644 0.000000 6.162339 6.355354 6.939564 2.425186 3.971804 2.690949 3.939218 5.480863 3.452752 3.454543 2.170723 2.197370 1.092897 6.208452 5.933749 4.344392 4.361203 2.536193 0.000000 0.997059 3.712251 2.165887 6.640218 5.000110 5.371829 3.021586 2.000959 3.222914 4.332702 4.605851 5.446194 5.575238 2.345445 2.798373 2.713881 4.697722 6.431489 6.609687 0.000000 4.381918 0.995846 2.434766 8.274284 7.657695 7.339058 3.938656 3.309320 5.112052 3.931626 6.029585 5.097210 6.055364 1.969016 3.540808 5.546600 3.388655 5.492444 7.018135 4.254439 0.000000 1.2874320 0.3933161 0.3271432 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= 150 150 150 150 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4431 LenP2D= 15439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.22D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.556080639718 -738.686403312940 -0.130322673222 -738.864920462820 -0.178517149880 -738.240030995409 0.624889467411 -738.873183027151 -0.633152031742 -738.939256823984 -0.066073796833 -738.940391604999 -0.001134781015 -738.940625981109 -0.000234376109 -738.940792776828 -0.000166795719 -738.940799524150 -0.000006747322 -738.940800955972 -0.000001431822 -738.940809584932 -0.000008628960 -738.940809753877 -0.000000168945 -738.940809726739 0.000000027138 -738.940809761586 -0.000000034847 -738.940809764211 -0.000000002624 -738.940809764439 -0.000000000229 -738.940809764580 -0.000000000141 -738.940809764601 -0.000000000020 -738.940809764596 0.000000000005 -738.940809765 20 7.366757975617e+02 -3.462956914259e+03 1.121610075597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30764327e+00 -1.58372753e+00 -1.17607204e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000495239 0.025381275 0.015203805 0.007705938 -0.027834932 -0.003424071 0.013064105 0.064130698 -0.026337552 -0.088521443 -0.027969145 -0.026520118 0.022956897 0.076578873 0.054844690 0.053640040 -0.039917586 -0.023185194 0.001038967 -0.005673780 -0.000373741 0.010832741 -0.006703535 0.008052407 -0.002210353 0.011906432 0.007409428 0.006784858 -0.007786964 -0.005089437 0.008516407 -0.006846674 -0.004497281 -0.001974133 -0.007286927 -0.005385294 -0.015753857 -0.000049548 -0.001634289 -0.011858241 -0.049839548 0.025149705 -0.002675888 0.003654460 -0.013941075 -0.000823446 -0.003484217 -0.002116354 -0.000618356 0.000557287 0.000771919 -0.000590531 -0.001637303 -0.001238442 0.001166189 0.001329561 0.001141397 0.001640680 -0.001570229 -0.000560059 -0.002815811 0.003061802 0.001729556 0.088521443 0.023578370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.961516267564 -738.961738547110 -0.000222279547 -738.961731841981 0.000006705129 -738.961741163681 -0.000009321700 -738.961685289728 0.000055873953 -738.961683988638 0.000001301090 -738.961685697042 -0.000001708405 -738.961685621624 0.000000075418 -738.961685684209 -0.000000062585 -738.961685742977 -0.000000058768 -738.961685743037 -0.000000000060 -738.961685743081 -0.000000000044 -738.961685743070 0.000000000011 -738.961685743 13 7.357629248817e+02 -3.440024445963e+03 1.110827580681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.854560 -18.811213 -18.803546 -18.803263 -18.787480 -14.213945 -10.078068 -10.005383 -9.982445 -9.956127 -9.944963 -9.943965 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85947 0.94511 0.91489 1.32677 0.98147 1.13675 0.51320 0.21865 0.41685 1.13235 0.85939 0.95406 0.88321 1.20337 1.16145 1.08649 0.43539 0.38689 0.29960 1.13256 0.85914 0.97905 0.85467 1.08676 1.08065 1.20217 0.37418 0.24634 0.41182 1.13276 0.85882 0.99143 0.93055 0.93941 1.26460 1.08135 0.21990 0.41671 0.37046 1.13277 0.85882 0.99230 0.92941 1.34033 0.94821 0.99618 0.43338 0.24446 0.32247 1.15967 0.83046 0.89549 0.64822 0.97712 0.97099 0.95800 0.12402 0.16077 0.25531 1.17441 0.81395 0.75657 0.41114 0.88167 0.88687 0.81437 -0.15652 -0.11912 0.12425 1.17437 0.81402 0.73957 0.63171 0.90183 0.85096 0.82601 0.09379 0.13493 0.09895 1.17436 0.81395 0.75281 0.59148 0.89815 0.91850 0.80397 0.10548 0.23574 0.20190 1.17440 0.81403 0.75553 0.57006 0.93805 0.88394 0.78479 0.11560 0.13501 0.18454 1.17441 0.81396 0.76893 0.35890 0.85412 0.85685 0.85976 -0.11661 -0.07774 0.11664 1.17441 0.81413 0.75615 0.52756 0.90713 0.90016 0.80061 -0.06253 0.15107 0.21635 1.17439 0.81405 0.75618 0.57582 0.96571 0.86444 0.78235 0.15169 0.10423 0.18282 1.17468 0.81394 0.81230 0.24175 0.77403 0.81101 0.83885 0.14937 0.08061 0.13829 0.50802 0.21497 0.50093 0.17611 0.51199 0.22186 0.51383 0.24494 0.50629 0.20331 0.47153 0.15561 0.46801 0.13638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.445494 -0.402228 -0.227331 -0.205995 -0.198329 0.019953 0.412409 -0.266128 -0.496343 -0.355949 0.390789 -0.185037 -0.371693 0.165152 0.277008 0.322953 0.266148 0.241227 0.290402 0.372867 0.395616 0.00000 1.68944218e+00 -1.77943424e+00 -1.31062518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2941 -4.5229 -3.3313 7.0706 -87.5954 -79.6738 -80.1983 2.8240 -2.0897 1.7347 -5.1062 2.8154 2.2909 2.8240 -2.0897 1.7347 83.4467 4.7781 -42.1818 1.5003 -42.7904 -43.1445 8.9093 -5.7446 -14.4956 12.6749 -2949.7994 -708.9462 -407.6437 80.1011 67.8057 112.5375 -119.9427 51.9713 -143.4504 -627.3322 -467.6442 -188.6350 -21.3706 92.2977 4.4640 0 -738.9616857 5.443E-9 7.329E-5 -3.7963554,2.0931596,1.7031958,2.0995975,-1.5536088,1.2897419 C01 [X(C8H7N1O5)] 1.6894422 -1.7794342 -1.3106252 @ -0.000054447 0.000034061 -0.000050681 0.000056524 -0.000129643 -0.000112653 -0.000055354 -0.000191258 0.000000700 0.000017696 -0.000040399 -0.000023786 0.000055752 0.000029691 0.000032052 -0.000059431 -0.000042598 0.000007563 0.000086561 0.000096959 0.000017684 -0.000098312 -0.000124449 -0.000102206 0.000034613 -0.000004015 0.000054705 -0.000032992 -0.000025130 0.000000143 0.000032380 -0.000062809 -0.000012634 0.000023564 -0.000012133 -0.000002740 -0.000048519 0.000048034 -0.000014212 0.000033979 0.000373478 0.000166163 0.000039549 -0.000035941 0.000010171 -0.000016516 0.000024645 0.000009277 -0.000017391 0.000011770 0.000004609 0.000010951 0.000009842 -0.000010182 -0.000009434 0.000008481 -0.000002723 -0.000017198 0.000000473 0.000044623 0.000018024 0.000030941 -0.000015872 190.08929999999992 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223373 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10240.inp" -scrdir="/scratch/" chk=000223373-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 000223373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000296 0.000065 0.032703 0.011485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.4722160451 154 364 154 51 51 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651567 0.000000 2.734283 2.327895 0.000000 6.318921 7.612533 7.475594 0.000000 4.803809 6.990752 6.261979 2.279799 0.000000 5.064735 6.652398 6.337652 1.291431 1.289901 0.000000 2.483327 3.073768 3.429899 4.807260 4.182428 3.782029 0.000000 1.448479 2.435649 2.459711 6.179993 5.143405 5.040459 1.541859 0.000000 2.790397 4.336978 4.122605 3.649755 2.773754 2.493185 1.409339 2.548117 0.000000 3.799085 3.103594 4.253817 5.014833 5.014976 4.278288 1.418333 2.575623 2.445980 0.000000 4.197031 5.297729 5.324207 2.382664 2.384276 1.487871 2.425376 3.838896 1.410128 2.790420 0.000000 4.932337 4.376919 5.441981 4.180281 4.802223 3.778531 2.457284 3.875202 2.833715 1.413004 2.418543 0.000000 5.110270 5.347646 5.912945 2.771010 3.651169 2.494272 2.846766 4.388527 2.474062 2.450984 1.410608 1.410301 0.000000 2.429898 1.385438 1.250899 7.038887 6.060464 5.943124 2.532850 1.538790 3.556512 3.190346 4.736349 4.489414 5.147354 0.000000 2.074432 2.596616 3.208833 6.831151 5.921087 5.747863 2.170769 1.105459 3.305078 2.804609 4.488396 4.153688 4.858892 2.155684 0.000000 2.399110 4.814166 4.082856 3.987064 2.446690 2.705733 2.179374 2.751858 1.092290 3.441304 2.179728 3.925564 3.458613 3.772558 3.579717 0.000000 4.177279 2.576169 4.278252 6.086426 6.086642 5.373493 2.179484 2.777363 3.436331 1.095220 3.885624 2.176663 3.440569 3.100177 2.705100 4.345777 0.000000 5.913272 4.851125 6.224906 4.842574 5.774607 4.662680 3.446538 4.749551 3.928251 2.175360 3.415321 1.094583 2.171936 5.225412 4.891112 5.020045 2.502645 0.000000 6.162340 6.355354 6.939564 2.425186 3.971804 2.690950 3.939218 5.480863 3.452752 3.454544 2.170724 2.197369 1.092898 6.208452 5.933749 4.344392 4.361204 2.536193 0.000000 0.997060 3.712251 2.165887 6.640218 5.000110 5.371829 3.021586 2.000960 3.222913 4.332702 4.605851 5.446194 5.575238 2.345444 2.798374 2.713881 4.697723 6.431490 6.609688 0.000000 4.381918 0.995846 2.434766 8.274284 7.657695 7.339058 3.938656 3.309319 5.112051 3.931625 6.029584 5.097210 6.055363 1.969016 3.540809 5.546599 3.388655 5.492444 7.018135 4.254439 0.000000 C8H7NO5 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 0 0 190.08929999999992 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,6,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1,13.1,14.1/rA:21OOO1O1O1NC3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s7;s6s9;s10;s11s12;s2s3s8;s8;s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2874319 0.3933161 0.3271432 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= 4851 NPrTT= 25515 LenC2= 4431 LenP2D= 15439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.22D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.556267589032 -738.574192209144 -0.017924620112 -736.406179791663 2.168012417481 -738.533094349855 -2.126914558192 -738.708495537807 -0.175401187952 -738.761697797200 -0.053202259393 -738.876826262543 -0.115128465342 -738.946884358495 -0.070058095952 -738.958213199080 -0.011328840585 -738.961078901873 -0.002865702792 -738.961483004549 -0.000404102677 -738.961555685653 -0.000072681104 -738.961596613166 -0.000040927512 -738.961632532278 -0.000035919112 -738.961637618278 -0.000005086000 -738.961638780903 -0.000001162625 -738.961690211081 -0.000051430178 -738.961690218514 -0.000000007433 -738.961690150329 0.000000068185 -738.961690318665 -0.000000168336 -738.961690407999 -0.000000089334 -738.961690410430 -0.000000002432 -738.961690410533 -0.000000000103 -738.961690410568 -0.000000000035 -738.961690410561 0.000000000007 -738.961690411 25 7.357629514205e+02 -3.440024388294e+03 1.110827530418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 3.66D+02 9.87D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 2.73D+02 5.00D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 8.69D-01 1.05D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.26D-03 3.20D-03. 56 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.39D-07 4.64D-05. 11 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 1.86D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.86D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.753 -3.360 126.228 -5.130 2.129 59.373 280.733 12.162 316.573 -24.099 7.589 100.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT849.800S Sun Dec 3 14:10:01 2017 -18.85455 -18.81121 -18.80355 -18.80327 -18.78750 -14.21395 -10.07807 -10.00539 -9.98244 -9.95612 -9.94496 -9.94396 -9.94282 -9.94194 -1.11280 -1.06242 -0.98711 -0.95997 -0.95742 -0.82645 -0.75866 -0.72978 -0.69024 -0.64878 -0.60583 -0.57384 -0.54511 -0.51410 -0.50635 -0.47456 -0.47128 -0.46317 -0.45401 -0.45282 -0.43763 -0.42349 -0.41435 -0.39787 -0.38305 -0.35895 -0.35508 -0.34362 -0.31873 -0.31433 -0.28685 -0.27237 -0.26516 -0.26035 -0.25838 -0.25057 -0.24085 -0.14175 -0.09438 -0.06775 -0.05564 0.00096 0.02992 0.05165 0.06693 0.09348 0.10294 0.10516 0.11744 0.12711 0.13933 0.15359 0.15771 0.16636 0.17923 0.19182 0.20458 0.21723 0.23166 0.24047 0.24573 0.26377 0.28394 0.29478 0.30175 0.30442 0.31199 0.32958 0.33788 0.35810 0.36412 0.36514 0.38077 0.38205 0.38926 0.40600 0.42247 0.43311 0.44424 0.46589 0.48167 0.49648 0.50188 0.53572 0.54903 0.55339 0.55912 0.58403 0.58995 0.61084 0.63268 0.64873 0.66355 0.67253 0.69016 0.69481 0.73137 0.73756 0.74165 0.76853 0.79446 0.80916 0.82019 0.84044 0.87716 0.90288 0.90824 0.92459 0.94621 0.95413 0.97825 1.02449 1.02986 1.07552 1.09175 1.15933 1.22051 1.25929 1.28971 1.36542 1.43940 1.54002 1.55549 1.63319 1.69592 1.74214 22.22931 22.39028 22.52336 22.52660 22.57515 22.62276 22.66806 22.74718 31.33872 41.40998 41.44528 41.47396 41.50149 41.55132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.445458 -0.402222 -0.227323 -0.205985 -0.198319 0.019959 0.412187 -0.266241 -0.496254 -0.355796 0.390690 -0.185046 -0.371680 0.165218 0.277069 0.322978 0.266143 0.241226 0.290381 0.372876 0.395597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.072582 -0.006626 -0.227323 -0.205985 -0.198319 0.019959 0.412187 0.010828 -0.173276 -0.089653 0.390690 0.056181 -0.081299 0.165218 0.00000 -1.99478862e+00 1.93352327e+00 -1.42954418e-01 1.46752613e+02 -3.35986160e+00 1.26227826e+02 -5.12966007e+00 2.12857594e+00 5.93734001e+01 -2.7960 -0.0014 -0.0012 -0.0008 3.9472 6.8326 20.1533 50.4535 58.2968 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 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