Gaussian 09 GINC-KIMIK2125 CBGUSER 000028495 EM64L-G09RevD.01 3-May-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 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32597.inp" -scrdir="/scratch/" chk=000028495.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 000028495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 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 (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 3 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 7 8 8 19 5 20 9 6 9 7 10 11 9 14 12 15 13 16 13 17 18 1.3659 1.4129 1.4248 0.9725 1.4025 0.9726 1.2302 1.3964 1.3648 1.3958 1.4002 1.3972 1.5253 1.0961 1.3961 1.0866 1.3938 1.087 1.3931 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 7 8 5 3 3 6 5 5 7 1 1 6 1 1 1 2 2 9 4 4 5 6 6 12 7 7 13 10 10 13 11 11 12 1 2 3 5 5 5 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 8 19 20 6 9 9 7 10 10 6 11 11 2 9 14 9 14 14 5 8 8 12 15 15 13 16 16 13 17 17 12 18 18 116.2104 107.5003 100.5066 118.2605 116.8227 124.7114 118.351 122.0669 119.5736 123.5165 116.2889 120.1645 110.6732 121.32 105.5904 106.4635 106.2121 105.5662 125.1401 121.437 113.375 120.1141 121.3924 118.4935 120.1009 120.4246 119.4745 120.1182 119.922 119.9595 119.9261 120.0331 120.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 8 8 7 7 7 19 19 19 20 20 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 1 1 6 6 1 1 2 2 14 14 6 6 15 15 7 7 16 16 10 10 17 17 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 8 8 8 8 8 8 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 6 11 2 9 14 1 9 14 6 9 7 10 7 10 4 8 4 8 1 11 1 11 12 15 12 15 13 16 13 16 4 5 4 5 4 5 13 17 13 17 12 18 12 18 11 18 11 18 13.1418 -168.8539 106.6036 -19.1415 -138.8712 -78.2284 55.4694 167.6382 -100.4089 84.5497 178.9852 0.0499 -6.3991 174.6656 -2.3111 175.1907 -176.9971 0.5048 -0.7614 -178.692 178.2011 0.2706 179.1131 -0.8701 0.1905 -179.7927 -178.6571 1.3323 -0.5814 179.4079 -169.7696 12.6247 62.587 -115.0188 -50.0281 132.3662 -0.3433 179.8877 179.6404 -0.1286 0.4283 -179.8096 -179.5611 0.201 0.0333 -179.7288 179.8022 0.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4040 LenP2D= 14456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.32D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00630 0.01080 0.01354 0.01662 0.01851 0.01911 0.02101 0.02119 0.02137 0.02148 0.02160 0.02166 0.02175 0.02294 0.03279 0.06211 0.07574 0.09455 0.15263 0.15998 0.16000 0.16057 0.16297 0.17341 0.20539 0.21965 0.22001 0.22312 0.23864 0.24164 0.24554 0.25092 0.25778 0.28778 0.31163 0.34226 0.35184 0.35215 0.35255 0.35311 0.40704 0.42038 0.42106 0.44678 0.45223 0.46095 0.46611 0.47142 0.47616 0.49611 0.51824 0.52834 0.55470 0.87467 RFO step: Lambda=-2.22239153D-07. 1 2 3 0.00122425 0.00000110 0.00000000 0.00000639 0.00000633 0.00000633 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 A33 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 D46 D47 D48 2.67140 2.80287 2.72180 1.87620 2.71654 1.91415 2.40899 2.66999 2.60956 2.68985 2.66767 2.65507 2.90257 2.07271 2.66712 2.06486 2.67131 2.06698 2.67563 2.06818 2.06831 2.02571 1.94400 1.76554 2.04093 2.03598 2.20351 2.02701 2.15024 2.10548 2.10307 2.08207 2.09673 1.96035 1.94084 1.82761 1.95767 1.84298 1.92730 2.10067 2.18834 1.99260 2.07556 2.08327 2.12421 2.08366 2.07296 2.12654 2.10351 2.08416 2.09551 2.10143 2.08534 2.09641 0.51727 -2.67943 1.40371 -0.80648 -2.88811 -1.34818 0.85294 2.95307 -3.04252 0.02436 2.90377 -0.20525 -0.15500 3.01916 -0.03031 3.05420 3.02867 -0.17001 -0.02035 -3.10638 3.08957 0.00354 3.10376 -0.01938 -0.00385 -3.12699 -3.08656 0.04958 0.00014 3.13627 -2.57341 0.62860 1.49810 -1.58307 -0.55237 2.64965 0.00055 -3.13686 3.12324 -0.01418 -0.00343 3.14074 -3.13939 0.00478 0.00310 -3.14108 3.14049 -0.00369 0.00009 0.00004 0.00006 -0.00001 0.00002 0.00010 -0.00002 -0.00009 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00006 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00007 0.00001 0.00006 -0.00007 0.00009 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00005 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00055 -0.00037 0.00005 0.00013 -0.00008 -0.00005 0.00009 -0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00048 -0.00001 -0.00008 -0.00001 -0.00001 0.00002 -0.00010 0.00007 0.00001 -0.00012 0.00008 0.00001 -0.00022 -0.00053 0.00019 0.00003 0.00019 0.00040 -0.00007 0.00028 -0.00021 -0.00006 -0.00009 0.00015 -0.00003 -0.00008 0.00012 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00101 0.00044 -0.00231 -0.00176 -0.00208 0.00057 -0.00029 0.00034 -0.00027 -0.00042 -0.00065 -0.00010 -0.00048 0.00007 -0.00036 -0.00025 -0.00054 -0.00042 0.00009 0.00065 -0.00044 0.00012 -0.00045 -0.00072 0.00012 -0.00015 0.00032 0.00042 -0.00025 -0.00014 0.00156 0.00145 0.00224 0.00213 0.00172 0.00160 -0.00024 -0.00017 0.00003 0.00010 0.00013 0.00006 0.00002 -0.00004 0.00011 0.00018 0.00004 0.00011 0.00011 -0.00023 0.00048 -0.00006 -0.00002 0.00025 0.00008 -0.00024 -0.00002 -0.00006 -0.00003 0.00000 0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00009 -0.00029 -0.00015 0.00008 -0.00012 0.00007 0.00007 -0.00008 0.00001 -0.00006 0.00004 0.00003 -0.00005 0.00022 0.00008 -0.00050 -0.00013 0.00043 -0.00015 0.00025 -0.00008 -0.00003 0.00013 -0.00011 -0.00004 0.00008 -0.00005 0.00003 0.00004 -0.00007 0.00000 0.00009 -0.00008 0.00014 0.00034 -0.00042 0.00012 -0.00055 0.00109 0.00094 0.00109 -0.00057 -0.00010 -0.00003 -0.00014 -0.00054 -0.00065 0.00003 0.00036 0.00055 0.00088 -0.00001 -0.00021 0.00010 -0.00011 0.00017 0.00011 0.00006 0.00000 -0.00009 -0.00003 0.00011 0.00016 -0.00024 -0.00057 0.00005 -0.00028 0.00026 -0.00007 -0.00002 0.00000 0.00004 0.00006 -0.00007 -0.00005 -0.00013 -0.00010 0.00003 0.00000 0.00001 -0.00001 0.00024 0.00033 0.00012 -0.00001 0.00011 0.00017 0.00003 -0.00016 -0.00003 -0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00009 0.00000 -0.00001 -0.00053 -0.00030 -0.00023 0.00006 -0.00014 0.00010 -0.00003 -0.00001 0.00002 -0.00017 0.00011 0.00004 -0.00028 -0.00028 0.00027 -0.00048 0.00007 0.00082 -0.00023 0.00052 -0.00026 -0.00008 0.00004 0.00004 -0.00007 0.00000 0.00007 0.00007 0.00004 -0.00011 0.00002 0.00009 -0.00011 0.00115 0.00080 -0.00273 -0.00165 -0.00263 0.00165 0.00066 0.00143 -0.00084 -0.00053 -0.00068 -0.00024 -0.00102 -0.00058 -0.00033 0.00011 0.00001 0.00046 0.00008 0.00044 -0.00034 0.00002 -0.00028 -0.00061 0.00018 -0.00015 0.00023 0.00039 -0.00014 0.00002 0.00132 0.00088 0.00229 0.00185 0.00198 0.00154 -0.00026 -0.00017 0.00008 0.00017 0.00006 0.00001 -0.00010 -0.00015 0.00014 0.00019 0.00005 0.00009 2.67164 2.80320 2.72191 1.87619 2.71665 1.91432 2.40902 2.66983 2.60953 2.68982 2.66767 2.65505 2.90263 2.07272 2.66711 2.06486 2.67132 2.06697 2.67554 2.06818 2.06830 2.02518 1.94369 1.76531 2.04099 2.03584 2.20361 2.02698 2.15023 2.10550 2.10290 2.08218 2.09677 1.96008 1.94056 1.82788 1.95719 1.84305 1.92812 2.10044 2.18886 1.99234 2.07547 2.08331 2.12425 2.08360 2.07296 2.12662 2.10358 2.08419 2.09541 2.10145 2.08543 2.09630 0.51842 -2.67863 1.40098 -0.80813 -2.89075 -1.34653 0.85359 2.95450 -3.04336 0.02384 2.90309 -0.20550 -0.15602 3.01858 -0.03064 3.05431 3.02869 -0.16955 -0.02027 -3.10594 3.08923 0.00356 3.10348 -0.01999 -0.00368 -3.12714 -3.08633 0.04996 0.00000 3.13629 -2.57209 0.62948 1.50039 -1.58122 -0.55039 2.65119 0.00030 -3.13703 3.12332 -0.01401 -0.00337 3.14075 -3.13949 0.00463 0.00325 -3.14089 3.14055 -0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000029 0.007764 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.393613e-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 3 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 7 8 8 19 5 20 9 6 9 7 10 11 9 14 12 15 13 16 13 17 18 1.4136 1.4832 1.4403 0.9928 1.4375 1.0129 1.2748 1.4129 1.3809 1.4234 1.4117 1.405 1.536 1.0968 1.4114 1.0927 1.4136 1.0938 1.4159 1.0944 1.0945 -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 = 0.0|-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|-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 A33 7 8 5 3 3 6 5 5 7 1 1 6 1 1 1 2 2 9 4 4 5 6 6 12 7 7 13 10 10 13 11 11 12 1 2 3 5 5 5 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 8 19 20 6 9 9 7 10 10 6 11 11 2 9 14 9 14 14 5 8 8 12 15 15 13 16 16 13 17 17 12 18 18 116.0649 111.3828 101.1583 116.9367 116.6531 126.2521 116.1392 123.1994 120.6348 120.4971 119.2937 120.1336 112.32 111.2021 104.7144 112.166 105.5949 110.4262 120.3593 125.3828 114.1677 118.9205 119.3626 121.7081 119.3851 118.7721 121.842 120.5223 119.4133 120.0639 120.403 119.4814 120.1155 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D46 D47 8 8 7 7 7 19 19 19 20 20 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 1 1 6 6 1 1 2 2 14 14 6 6 15 15 7 7 16 16 10 10 17 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 8 8 8 8 8 8 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 6 11 2 9 14 1 9 14 6 9 7 10 7 10 4 8 4 8 1 11 1 11 12 15 12 15 13 16 13 16 4 5 4 5 4 5 13 17 13 17 12 18 12 18 11 18 11 29.6373 -153.5198 80.4268 -46.2081 -165.4767 -77.245 48.8696 169.1987 -174.3236 1.3959 166.374 -11.7601 -8.881 172.985 -1.7366 174.9925 173.5303 -9.7406 -1.1662 -177.9825 177.0192 0.2029 177.8323 -1.1104 -0.2209 -179.1635 -176.8467 2.8406 0.0079 179.6952 -147.4458 36.0162 85.8348 -90.7032 -31.6485 151.8135 0.0318 -179.7291 178.9486 -0.8123 -0.1964 179.9512 -179.8737 0.2738 0.1778 -179.9707 179.9371 -DE/DX = 0.0|-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|-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 0 174.08989999999994 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334065 0.000000 4.216305 4.461753 0.000000 3.670119 2.873414 2.717166 0.000000 2.814582 3.314800 1.402456 2.304044 0.000000 2.432975 3.688513 2.402320 3.586230 1.396352 0.000000 1.365899 3.249433 3.672195 4.070728 2.397726 1.395789 0.000000 1.412909 1.424822 3.713919 2.407700 2.416777 2.776565 2.359394 0.000000 2.561879 2.363971 2.357294 1.230175 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0.30432 -0.05349 -0.34342 0.37114 -0.06942 0.31140 -0.15794 0.01184 -0.25383 -0.45223 -0.06295 0.15578 0.04773 -0.10561 -0.27486 -0.26342 0.01407 -0.14715 0.11244 0.07670 0.12582 -0.01351 -0.01024 0.01238 -0.03895 -0.00159 0.02103 0.01759 -0.00363 0.01542 -0.02735 -0.00996 0.00709 0.00391 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13227 0.85931 0.94744 0.88392 0.98659 1.18461 1.29669 0.10079 0.35771 0.43407 1.13236 0.85940 0.95513 0.88442 1.25134 1.23415 0.96544 0.44766 0.45496 0.17106 1.13250 0.85919 0.96764 0.93938 1.39965 0.87566 1.12268 0.49871 0.20858 0.33359 1.13251 0.85916 0.97871 0.83789 1.08120 1.28414 1.02235 0.22430 0.38917 0.35410 1.15920 0.83089 0.83716 0.68628 1.01781 0.84057 1.20952 0.06880 0.08789 0.42938 1.17422 0.81405 0.76264 0.23331 0.84435 0.92362 0.87690 -0.07270 -0.07321 0.21109 1.17428 0.81396 0.77352 0.23930 0.86939 0.87712 0.85546 -0.06042 0.05544 0.19334 1.17440 0.81401 0.76265 0.52689 0.78313 0.89473 0.87191 0.12094 0.12355 0.15226 1.17437 0.81414 0.78737 0.21603 0.86494 0.90947 0.78124 0.07048 0.13842 0.17692 1.17431 0.81410 0.74943 0.53183 0.90757 0.94942 0.78788 0.04235 0.17825 0.23860 1.17431 0.81409 0.75118 0.53619 0.90745 0.95143 0.78883 0.01881 0.16391 0.23463 1.17436 0.81415 0.75397 0.51679 0.93026 0.92676 0.77474 0.07710 0.01327 0.23912 1.17437 0.81415 0.75596 0.51188 0.94154 0.92098 0.76585 0.11799 -0.01462 0.23317 0.51636 0.22556 0.51352 0.21193 0.51354 0.22262 0.51870 0.24179 0.51893 0.23912 0.49741 0.14856 0.49183 0.13234 4.3832 -1.5702 -1.1394 4.7934 -83.3881 -73.8433 -71.2013 0.3424 3.1470 3.4937 -7.2439 2.3010 4.9430 0.3424 3.1470 3.4937 84.8218 -25.7126 4.2008 18.9786 6.6494 -2.9862 -18.6537 -0.8490 -18.3029 -2.3691 -1839.7160 -804.3140 -118.6434 -7.0278 23.8276 41.9224 24.7905 -14.4846 12.3181 -431.8974 -323.7706 -154.0378 -22.1240 30.1906 0.3047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.428386 0.000000 4.178383 4.461734 0.000000 3.648876 3.255234 2.676711 0.000000 2.763852 3.225287 1.437529 2.304663 0.000000 2.463090 3.524517 2.429599 3.630777 1.412896 0.000000 1.413642 3.139228 3.701465 4.128835 2.407151 1.423405 0.000000 1.483212 1.440314 3.774721 2.500367 2.450084 2.865339 2.457817 0.000000 2.491381 2.470440 2.398839 1.274783 1.380920 2.492134 2.867247 1.535974 0.000000 3.754283 4.760284 2.850018 4.787836 2.484621 1.411673 2.463072 4.260232 3.776425 0.000000 2.432287 4.183727 4.866710 5.533553 3.706081 2.451135 1.405000 3.711759 4.271806 2.848082 0.000000 4.232175 5.497673 4.252934 6.038028 3.750659 2.431431 2.819553 5.079611 4.922794 1.411381 2.455362 0.000000 3.722283 5.261421 5.082631 6.348382 4.223367 2.813195 2.433384 4.862609 5.121599 2.454901 1.413598 1.415882 0.000000 2.056550 2.031489 4.545852 2.716079 3.331302 3.848297 3.320339 1.096833 2.176738 5.258767 4.477440 6.048587 5.728988 0.000000 4.627910 5.369235 2.515502 4.903444 2.730867 2.167823 3.447172 4.896376 4.106348 1.092679 3.940491 2.192503 3.454674 5.887881 0.000000 2.637986 4.433551 5.816946 6.134724 4.562755 3.434646 2.156345 4.027849 4.888396 3.941653 1.093801 3.457324 2.196848 4.604823 5.033884 0.000000 5.326453 6.514321 4.910210 6.950758 4.646223 3.422959 3.913973 6.145871 5.895725 2.169554 3.445763 1.094432 2.180616 7.127625 2.523315 4.364473 0.000000 4.601113 6.156938 6.153061 7.425210 5.317610 3.907697 3.423114 5.825426 6.188766 3.445143 2.172340 2.181227 1.094503 6.642056 4.361182 2.529427 2.513319 0.000000 2.788050 0.992840 4.119089 3.470327 2.983469 3.168480 3.038880 2.025582 2.611719 4.223402 4.026309 4.973854 4.894093 2.878833 4.764005 4.444763 5.921770 5.800967 0.000000 4.480884 4.490817 1.012923 2.036482 1.912087 3.199174 4.302543 3.789712 2.265965 3.825420 5.581708 5.221570 5.957393 4.382608 3.524370 6.451602 5.915134 7.042056 4.283191 0.000000 1.3607748 0.7068518 0.5072339 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4037 LenP2D= 14404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.501563548017 -663.219796186917 0.281767361099 -663.742046480091 -0.522250293174 -663.788987238084 -0.046940757993 -663.809163235522 -0.020175997438 -663.812341322098 -0.003178086575 -663.812599822290 -0.000258500192 -663.812614184028 -0.000014361738 -663.812618391017 -0.000004206990 -663.812711090201 -0.000092699183 -663.812711021371 0.000000068830 -663.812711339246 -0.000000317875 -663.812711449890 -0.000000110644 -663.812711496416 -0.000000046527 -663.812711497669 -0.000000001253 -663.812711497704 -0.000000000034 -663.812711497725 -0.000000000021 -663.812711497717 0.000000000008 -663.812711498 18 6.619132755112e+02 -3.163430321804e+03 1.033026197843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72449806e+00 -6.17751499e-01 -4.48256227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003436574 0.011086590 -0.011862815 -0.009475470 0.016635677 0.000764837 0.005824234 -0.013673288 0.014572322 -0.036211281 -0.014422461 -0.005467099 -0.000888196 0.005586693 0.003248622 0.009787400 -0.008818858 0.002444878 0.028362755 0.008964002 0.001769109 -0.040706564 0.008780987 -0.011714819 0.023403463 0.011555687 0.000125289 0.004096583 -0.011341452 0.001875269 0.005292286 0.006650907 0.000258745 0.005879210 -0.008577409 0.001349093 0.009724920 0.006642993 -0.000390058 -0.004787222 0.005786415 0.000836634 -0.005430156 -0.003608547 0.000983573 -0.004188259 0.004988260 -0.000976509 0.003715883 -0.004153522 0.000973392 0.004922435 0.003077741 0.000012249 0.003302858 -0.004904892 0.020055693 -0.006061453 -0.020255523 -0.018858407 0.040706564 0.011695578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.840345621099 -663.840378484254 -0.000032863155 -663.840376992382 0.000001491872 -663.840379340095 -0.000002347712 -663.840379320177 0.000000019918 -663.840379440326 -0.000000120149 -663.840379443748 -0.000000003422 -663.840379443799 -0.000000000051 -663.840379443832 -0.000000000034 -663.840379443845 -0.000000000013 -663.840379444 10 6.609342338942e+02 -3.142451035519e+03 1.023145175428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.840552 -18.822167 -18.805172 -18.777733 -14.127227 -10.043797 -10.035373 -9.992048 -9.984056 -9.932702 -9.928939 -9.927638 -9.926511 -1.054084 -1.016521 -0.968628 -0.959527 -0.861353 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85925 0.95124 0.90988 0.95852 1.21185 1.24186 0.14463 0.40059 0.42275 1.13238 0.85939 0.95384 0.89569 1.25222 1.21788 0.96423 0.45489 0.44538 0.19527 1.13254 0.85916 0.96653 0.94808 1.13582 0.85852 1.37538 0.32125 0.24836 0.53389 1.13256 0.85916 0.97486 0.87201 1.08708 1.22528 1.05223 0.28832 0.40564 0.38167 1.15928 0.83087 0.83949 0.70971 1.01490 0.83522 1.18229 0.10853 0.08503 0.39611 1.17428 0.81409 0.76195 0.27494 0.82913 0.91148 0.87445 -0.05988 -0.09841 0.19841 1.17438 0.81398 0.77045 0.29760 0.84839 0.87082 0.83705 -0.04925 0.03599 0.19988 1.17457 0.81395 0.76415 0.57550 0.80076 0.89767 0.78828 0.14304 0.13076 0.11079 1.17443 0.81421 0.78871 0.21337 0.83183 0.89997 0.79088 0.06088 0.06609 0.18056 1.17435 0.81411 0.75109 0.54958 0.89752 0.94643 0.78129 0.04234 0.16296 0.23080 1.17435 0.81412 0.75186 0.55120 0.89726 0.94381 0.78666 0.02312 0.15667 0.23275 1.17440 0.81418 0.75399 0.53477 0.92241 0.91292 0.77318 0.08308 0.00596 0.23751 1.17441 0.81418 0.75566 0.52881 0.92987 0.90701 0.76721 0.11842 -0.00637 0.22991 0.51098 0.21578 0.50967 0.21274 0.50970 0.22956 0.51449 0.24867 0.51455 0.24776 0.48286 0.15209 0.45867 0.15467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C H H H H H H H -0.232967 -0.371181 -0.379526 -0.278817 -0.161416 0.319572 0.200718 -0.199480 0.179064 -0.350465 -0.331801 -0.212406 -0.219106 0.273239 0.277589 0.260745 0.236839 0.237688 0.365048 0.386661 0.00000 1.27347532e+00 -2.73570880e-01 4.37802037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2369 -0.6953 1.1128 3.4927 -76.5095 -74.8462 -75.1650 1.9627 1.1801 -2.4365 -1.0026 0.6607 0.3419 1.9627 1.1801 -2.4365 62.0194 -8.9293 22.0454 3.6865 5.4930 8.8545 -12.8714 1.3878 -0.4100 3.4394 -1767.8952 -816.8742 -170.3280 -37.3872 -26.0225 29.2891 -25.7125 -57.0797 -4.5708 -382.8698 -346.5718 -180.3175 -41.2641 8.8249 -8.4596 0 -663.8403794 4.648E-9 5.209E-5 -0.7453957,0.4912228,0.254173,1.459251,0.8773842,-1.8114419 C01 [X(C8H7N1O4)] 1.2734753 -0.2735709 0.437802 @ -0.000030956 0.000031429 -0.000065960 -0.000021851 -0.000034460 0.000111043 0.000094894 -0.000031070 0.000007533 0.000055318 -0.000056651 -0.000005476 0.000105686 0.000041097 -0.000014293 -0.000100225 0.000029742 0.000006675 0.000079944 -0.000057764 0.000089211 -0.000016749 -0.000004752 -0.000206208 -0.000085231 -0.000018209 0.000123715 -0.000006185 -0.000010766 -0.000026838 -0.000007890 -0.000000405 -0.000022588 -0.000008072 0.000033606 0.000000296 -0.000001288 -0.000005967 -0.000005802 -0.000020932 0.000045863 0.000040731 0.000022240 0.000008896 0.000014628 -0.000006413 -0.000001002 -0.000002611 0.000010326 0.000021710 -0.000004890 0.000000541 -0.000002354 -0.000011947 0.000027513 0.000008339 -0.000033397 -0.000090669 0.000002717 0.000006180 174.08989999999994 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000028495 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19527.inp" -scrdir="/scratch/" chk=000028495-Freq.chk nprocshared=8 mem=31GB #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 000028495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 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 (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| 0.000224 0.000057 0.008135 0.002257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.568023e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.5312325465 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.428386 0.000000 4.178384 4.461733 0.000000 3.648877 3.255234 2.676711 0.000000 2.763852 3.225287 1.437529 2.304663 0.000000 2.463091 3.524517 2.429598 3.630777 1.412895 0.000000 1.413642 3.139227 3.701465 4.128836 2.407150 1.423406 0.000000 1.483213 1.440313 3.774721 2.500367 2.450084 2.865339 2.457817 0.000000 2.491382 2.470440 2.398838 1.274784 1.380919 2.492134 2.867246 1.535974 0.000000 3.754284 4.760284 2.850018 4.787836 2.484621 1.411673 2.463073 4.260232 3.776425 0.000000 2.432287 4.183726 4.866710 5.533553 3.706081 2.451136 1.405000 3.711759 4.271806 2.848083 0.000000 4.232175 5.497673 4.252934 6.038029 3.750659 2.431432 2.819553 5.079612 4.922794 1.411381 2.455362 0.000000 3.722283 5.261421 5.082630 6.348382 4.223367 2.813196 2.433385 4.862609 5.121599 2.454901 1.413598 1.415882 0.000000 2.056549 2.031489 4.545851 2.716078 3.331302 3.848297 3.320338 1.096833 2.176738 5.258767 4.477440 6.048586 5.728987 0.000000 4.627910 5.369235 2.515502 4.903443 2.730866 2.167823 3.447172 4.896376 4.106347 1.092679 3.940491 2.192503 3.454674 5.887880 0.000000 2.637985 4.433551 5.816945 6.134725 4.562754 3.434646 2.156345 4.027850 4.888396 3.941653 1.093801 3.457323 2.196847 4.604823 5.033884 0.000000 5.326453 6.514321 4.910209 6.950758 4.646223 3.422959 3.913974 6.145871 5.895724 2.169553 3.445764 1.094432 2.180616 7.127624 2.523315 4.364473 0.000000 4.601113 6.156938 6.153061 7.425211 5.317610 3.907698 3.423114 5.825427 6.188766 3.445143 2.172340 2.181227 1.094503 6.642055 4.361182 2.529427 2.513319 0.000000 2.788051 0.992841 4.119088 3.470327 2.983469 3.168481 3.038880 2.025583 2.611719 4.223402 4.026309 4.973854 4.894093 2.878833 4.764005 4.444763 5.921770 5.800967 0.000000 4.480885 4.490817 1.012924 2.036482 1.912087 3.199174 4.302543 3.789712 2.265965 3.825421 5.581708 5.221570 5.957393 4.382607 3.524370 6.451602 5.915134 7.042056 4.283191 0.000000 C8H7NO4 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 0 174.08989999999994 AuxInfo=1/0/N:12,13,10,11,6,7,9,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:20OOOO1NC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s1s6;s1s2;s4s5s8;s6;s7;s10;s11s12;s8;s10;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.3607747 0.7068518 0.5072339 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= 4278 NPrTT= 22449 LenC2= 4037 LenP2D= 14404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.549200015847 -663.234917727562 0.314282288284 -663.628446840574 -0.393529113012 -663.822851227370 -0.194404386796 -663.833683134584 -0.010831907214 -663.839871692363 -0.006188557778 -663.840285627320 -0.000413934957 -663.840319463370 -0.000033836050 -663.840332408055 -0.000012944685 -663.840364703998 -0.000032295943 -663.840364000769 0.000000703229 -663.840364996610 -0.000000995841 -663.840365015873 -0.000000019263 -663.840365066906 -0.000000051033 -663.840365072400 -0.000000005494 -663.840365072498 -0.000000000098 -663.840365072519 -0.000000000021 -663.840365072524 -0.000000000005 -663.840365073 18 6.609341901700e+02 -3.142450729994e+03 1.023144942205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 4.75D+02 1.66D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.56D+02 2.11D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.00D+00 1.50D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.20D-03 3.42D-03. 49 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.51D-07 4.92D-05. 11 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 1.83D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 4.15D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.786 0.399 109.735 -6.165 7.436 54.553 348.002 -3.196 228.555 -20.264 26.102 91.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.400S Wed May 3 22:08:45 2017 -18.84055 -18.82217 -18.80518 -18.77773 -14.12723 -10.04380 -10.03537 -9.99206 -9.98406 -9.93271 -9.92895 -9.92764 -9.92652 -1.05408 -1.01652 -0.96863 -0.95953 -0.86135 -0.79675 -0.71602 -0.70892 -0.65934 -0.62708 -0.58906 -0.55072 -0.53663 -0.51198 -0.49708 -0.46442 -0.44973 -0.43539 -0.42047 -0.41177 -0.39827 -0.38065 -0.37549 -0.35309 -0.34850 -0.33525 -0.32632 -0.32113 -0.30408 -0.28217 -0.26911 -0.24706 -0.23299 -0.20678 -0.08540 -0.05601 -0.04212 -0.02551 0.02315 0.04837 0.06331 0.07715 0.08837 0.11968 0.12611 0.12916 0.13344 0.14344 0.14968 0.15606 0.16877 0.21140 0.21509 0.21956 0.24880 0.25595 0.25634 0.27378 0.29575 0.30011 0.31215 0.31936 0.32900 0.34197 0.34630 0.35028 0.35664 0.37070 0.38602 0.39076 0.39491 0.40242 0.41363 0.43347 0.44533 0.46325 0.47542 0.48796 0.54204 0.55602 0.56657 0.58254 0.59256 0.59777 0.61392 0.62410 0.64626 0.67727 0.67823 0.68955 0.75664 0.79946 0.82539 0.84975 0.86465 0.87294 0.88158 0.88902 0.90502 0.90901 0.94634 0.96781 0.99105 1.01512 1.01919 1.03070 1.06788 1.12016 1.12580 1.19680 1.23647 1.27975 1.40088 1.44500 1.55831 1.63774 1.68225 1.79436 22.23559 22.36550 22.50550 22.52221 22.56301 22.61367 22.64449 22.74719 31.44069 41.42884 41.46472 41.51395 41.53876 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 O O O O N C C C C C C C C H H H H H H H -0.232959 -0.371196 -0.379517 -0.278830 -0.161413 0.319527 0.200567 -0.199419 0.179078 -0.350512 -0.331658 -0.212387 -0.219085 0.273206 0.277619 0.260730 0.236838 0.237689 0.365057 0.386664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.232959 -0.006138 0.007146 -0.278830 -0.161413 0.319527 0.200567 0.073787 0.179078 -0.072893 -0.070928 0.024452 0.018603 0.00000 -1.27515393e+00 3.38621930e-01 3.83718286e-01 1.61786229e+02 3.99277227e-01 1.09735403e+02 -6.16524633e+00 7.43629341e+00 5.45528531e+01 -11.5844 -0.0002 0.0002 0.0007 4.3362 8.4385 78.9925 85.4109 141.1467 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 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