Gaussian 09 GINC-KIMIK2125 CBGUSER 000023228 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23885.inp" -scrdir="/scratch/" chk=000023228.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 000023228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 7 5 8 13 11 12 14 15 16 17 18 19 10 20 21 22 23 24 1.3659 1.4319 1.2267 1.4651 1.4659 1.4646 1.4511 1.3791 1.0151 1.0969 1.096 1.0962 1.0963 1.0951 1.0959 1.0958 1.0961 1.5137 1.0957 1.0958 1.0937 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 5 5 8 3 3 3 4 4 11 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 7 8 13 13 4 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 2 4 4 10 20 21 20 21 21 22 23 24 23 24 24 115.8088 111.4678 109.994 109.679 122.9334 118.4576 118.545 110.2135 112.2915 110.5 109.5262 105.9876 108.1053 110.3839 112.0991 111.5512 108.1413 105.9843 108.4335 110.6015 110.5331 112.2327 106.5322 108.3895 108.3492 124.7321 109.7898 125.478 109.0193 109.4494 109.4454 109.7469 109.7484 109.4169 110.9574 110.6037 110.6056 108.8419 108.846 106.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 13 13 13 5 5 13 13 1 1 1 20 20 20 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 2 4 10 20 21 4 11 12 4 11 12 14 15 16 14 15 16 17 18 19 17 18 19 3 11 12 3 11 12 1 2 1 2 22 23 24 22 23 24 22 23 24 0.0045 179.8903 -179.9971 -59.949 59.9554 62.8328 -59.5714 179.6415 -175.2866 62.3092 -58.4779 178.9511 58.3289 -63.4937 56.8884 -63.7338 174.4436 177.2436 59.5069 -61.5749 -59.8182 -177.5549 61.3634 -154.6475 -30.6295 85.7684 28.3066 152.3247 -91.2775 179.9987 -0.1165 -2.9578 176.9269 -179.9979 -59.1032 59.1011 60.1379 -178.9674 -60.7632 -60.1375 60.7572 178.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3638 LenP2D= 12426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.93D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00418 0.00581 0.00753 0.00881 0.00979 0.01296 0.01814 0.01925 0.02114 0.05440 0.05503 0.05626 0.05693 0.05815 0.06718 0.07036 0.07112 0.07521 0.07533 0.07862 0.09840 0.11111 0.13145 0.13585 0.15400 0.15771 0.15930 0.15964 0.16000 0.16010 0.16026 0.16046 0.16107 0.16305 0.18192 0.18675 0.21694 0.22223 0.22478 0.24969 0.25083 0.26147 0.30913 0.33812 0.33900 0.34083 0.34107 0.34132 0.34143 0.34151 0.34163 0.34201 0.34231 0.34239 0.34281 0.34478 0.34971 0.36426 0.36898 0.37472 0.39421 0.45115 0.49019 0.51501 0.89333 RFO step: Lambda=-9.71416470D-08. 1 2 3 0.00260920 0.00000372 0.00000000 0.00000714 0.00000667 0.00000667 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 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 2.66538 2.81337 2.37993 2.79186 2.79240 2.78895 2.76485 2.60428 1.92990 2.10547 2.09293 2.08711 2.11253 2.08454 2.08722 2.08830 2.11399 2.88357 2.08886 2.08874 2.08886 2.08546 2.08541 2.00760 1.97464 1.97282 1.97118 2.14828 2.06478 2.06712 1.93221 1.98959 1.87275 1.85532 1.92475 1.88904 1.91238 1.97262 1.91222 1.89162 1.88684 1.88612 1.90794 1.91823 1.98487 1.88330 1.87953 1.88704 2.16784 1.90409 2.21125 1.86067 1.89682 1.89733 1.96086 1.96122 1.88521 1.91624 1.93580 1.93580 1.89144 1.89138 1.89199 -0.00950 3.13156 3.13517 -1.03070 1.01716 1.23852 -0.85212 -2.94349 -2.77639 1.41615 -0.67523 -2.96922 1.20248 -0.90188 1.04486 -1.06662 3.11221 3.01727 0.95330 -1.16486 -0.99589 -3.05986 1.10516 -2.14486 0.02457 2.06844 0.91218 3.08161 -1.15770 3.10017 -0.04197 0.04323 -3.09890 3.14154 -1.05174 1.05170 1.06552 -3.12776 -1.02431 -1.06481 1.02510 3.12854 0.00002 0.00013 -0.00011 -0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00053 -0.00022 0.00009 0.00026 0.00008 0.00005 -0.00004 -0.00007 -0.00005 -0.00001 0.00004 -0.00017 0.00000 -0.00002 0.00002 -0.00010 -0.00010 -0.00009 -0.00006 -0.00002 0.00002 0.00002 -0.00019 -0.00006 -0.00036 -0.00005 0.00016 0.00000 0.00012 0.00009 0.00001 -0.00017 0.00009 -0.00025 0.00022 0.00013 -0.00011 -0.00001 0.00011 -0.00031 0.00018 -0.00003 -0.00003 -0.00003 -0.00011 0.00006 0.00013 0.00002 -0.00005 0.00003 -0.00016 -0.00021 -0.00023 0.00014 0.00007 0.00036 0.00010 0.00007 0.00001 -0.00002 -0.00002 -0.00014 0.00091 0.00086 0.00087 0.00083 0.00101 -0.00070 -0.00090 -0.00106 -0.00112 -0.00132 -0.00148 -0.00042 -0.00058 -0.00073 0.00016 0.00000 -0.00015 0.00097 0.00114 0.00101 0.00054 0.00071 0.00058 -0.00094 -0.00081 -0.00063 0.00148 0.00161 0.00179 0.00199 0.00194 -0.00039 -0.00045 -0.00034 -0.00025 -0.00038 -0.00005 0.00003 -0.00010 -0.00068 -0.00059 -0.00073 0.00005 0.00018 0.00001 -0.00008 -0.00026 -0.00010 -0.00006 0.00007 0.00003 0.00004 0.00004 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00009 -0.00003 0.00018 -0.00010 0.00016 -0.00006 -0.00002 -0.00012 0.00010 -0.00007 -0.00023 0.00016 -0.00014 0.00001 0.00019 0.00003 0.00009 -0.00005 0.00004 -0.00001 0.00000 -0.00007 0.00004 -0.00005 0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00007 0.00000 0.00000 0.00004 0.00065 0.00069 0.00110 0.00117 0.00114 -0.00056 -0.00049 -0.00035 -0.00072 -0.00065 -0.00051 0.00046 0.00051 0.00046 0.00057 0.00062 0.00057 0.00011 0.00009 0.00019 -0.00003 -0.00005 0.00006 0.00042 0.00037 0.00027 0.00118 0.00113 0.00103 0.00046 0.00049 -0.00032 -0.00029 -0.00001 0.00002 0.00000 -0.00009 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 0.00012 0.00071 -0.00020 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 0.00002 0.00002 -0.00012 -0.00001 0.00000 0.00001 -0.00006 -0.00011 -0.00012 -0.00006 0.00000 0.00000 0.00000 -0.00021 -0.00009 -0.00034 -0.00013 0.00010 0.00014 -0.00002 0.00026 -0.00004 -0.00019 -0.00003 -0.00015 0.00014 -0.00010 0.00005 -0.00015 0.00012 -0.00013 0.00021 0.00006 -0.00008 0.00001 -0.00012 0.00005 0.00006 0.00006 -0.00010 0.00004 -0.00015 -0.00017 -0.00029 0.00018 0.00006 0.00033 0.00015 0.00005 -0.00007 -0.00001 -0.00002 -0.00011 0.00156 0.00154 0.00197 0.00200 0.00215 -0.00126 -0.00139 -0.00141 -0.00185 -0.00197 -0.00199 0.00004 -0.00008 -0.00027 0.00073 0.00061 0.00042 0.00108 0.00122 0.00120 0.00051 0.00066 0.00063 -0.00052 -0.00043 -0.00035 0.00265 0.00274 0.00282 0.00246 0.00244 -0.00072 -0.00074 -0.00034 -0.00023 -0.00037 -0.00014 -0.00003 -0.00018 -0.00076 -0.00064 -0.00079 2.66550 2.81408 2.37972 2.79187 2.79240 2.78893 2.76484 2.60431 1.92986 2.10546 2.09295 2.08712 2.11241 2.08453 2.08722 2.08831 2.11394 2.88346 2.08874 2.08868 2.08885 2.08546 2.08542 2.00739 1.97455 1.97248 1.97104 2.14838 2.06492 2.06711 1.93246 1.98955 1.87257 1.85530 1.92461 1.88918 1.91228 1.97267 1.91206 1.89174 1.88671 1.88632 1.90800 1.91815 1.98488 1.88319 1.87959 1.88710 2.16790 1.90399 2.21130 1.86052 1.89666 1.89704 1.96104 1.96127 1.88555 1.91639 1.93585 1.93573 1.89143 1.89136 1.89188 -0.00794 3.13311 3.13714 -1.02870 1.01931 1.23726 -0.85350 -2.94490 -2.77824 1.41418 -0.67722 -2.96919 1.20240 -0.90214 1.04559 -1.06601 3.11263 3.01835 0.95453 -1.16366 -0.99538 -3.05920 1.10580 -2.14538 0.02414 2.06809 0.91483 3.08435 -1.15488 3.10263 -0.03953 0.04251 -3.09964 3.14119 -1.05197 1.05133 1.06538 -3.12779 -1.02449 -1.06557 1.02446 3.12775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.009470 0.002610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.778991e-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 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 7 5 8 13 11 12 14 15 16 17 18 19 10 20 21 22 23 24 1.4105 1.4888 1.2594 1.4774 1.4777 1.4759 1.4631 1.3781 1.0213 1.1142 1.1075 1.1044 1.1179 1.1031 1.1045 1.1051 1.1187 1.5259 1.1054 1.1053 1.1054 1.1036 1.1036 -DE/DX = 0.0|-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|-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 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 5 5 8 3 3 3 4 4 11 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 7 8 13 13 4 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 2 4 4 10 20 21 20 21 21 22 23 24 23 24 24 115.0268 113.1387 113.0342 112.94 123.0874 118.3033 118.4374 110.7074 113.9954 107.3008 106.3023 110.2802 108.2343 109.5712 113.0227 109.5621 108.382 108.1077 108.0664 109.317 109.9066 113.7248 107.9052 107.6893 108.1192 124.2081 109.0963 126.6956 106.6084 108.68 108.7091 112.3492 112.3694 108.0148 109.7925 110.9132 110.9132 108.3718 108.3683 108.4028 -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 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 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 13 13 13 5 5 13 13 1 1 1 20 20 20 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 2 4 10 20 21 4 11 12 4 11 12 14 15 16 14 15 16 17 18 19 17 18 19 3 11 12 3 11 12 1 2 1 2 22 23 24 22 23 24 22 23 -0.5446 179.4254 179.6321 -59.0549 58.2788 70.9622 -48.8227 -168.6497 -159.0757 81.1394 -38.6876 -170.1241 68.8968 -51.6737 59.8662 -61.113 178.3166 172.8768 54.6201 -66.7416 -57.0605 -175.3171 63.3211 -122.8915 1.4078 118.513 52.264 176.5632 -66.3315 177.6264 -2.4045 2.4771 -177.5538 179.9968 -60.2602 60.2581 61.0498 -179.2072 -58.6889 -61.0091 58.7339 -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 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297803 0.000000 4.583794 4.239462 0.000000 2.245742 2.317457 2.391913 0.000000 3.631188 2.888331 1.465055 1.451115 0.000000 4.704549 4.571564 1.465864 2.878113 2.422203 0.000000 5.917073 5.186565 1.464607 3.683964 2.399751 2.395784 0.000000 1.365932 1.226710 3.665321 1.379128 2.486719 3.962160 4.855755 0.000000 1.431920 2.702892 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-0.69629 1.58414 -0.47610 -0.73024 0.58074 0.41538 -0.46114 0.68948 -0.03367 -0.03763 0.19436 0.07358 -0.31331 -0.36210 0.06271 -0.12382 0.14837 0.06659 0.41733 -0.12080 0.17690 -0.12977 -0.01802 -0.01302 -0.07146 -0.30239 0.01864 -0.69901 -0.62737 0.05526 -0.19719 -0.23504 -0.12367 0.02770 0.02230 -0.24057 0.02099 -0.04509 -0.03130 -0.45139 0.13651 0.20902 0.99588 0.07034 0.59906 0.49758 0.33179 -0.79054 0.62681 -0.05174 0.48903 -1.81998 0.61511 -0.93899 -0.60047 0.07876 0.02688 0.00414 0.13750 -0.00562 0.24490 0.08729 0.00610 0.01249 -0.02664 0.12191 -0.03326 -0.08444 0.03896 0.00239 -0.00158 -0.14054 -0.01110 -0.00657 0.00052 -0.00486 0.00007 0.00001 -0.00005 0.00000 -0.00002 -0.00004 -0.00020 -0.00002 -0.00001 -0.00038 0.00226 -0.00423 -0.00067 -0.00354 0.06682 -0.04594 0.01969 -0.08832 -0.03198 0.05810 0.03482 0.02214 0.04007 0.05813 0.00787 -0.03129 -0.09990 0.04781 -0.04618 0.01835 0.14195 -0.02450 -0.03693 -0.01305 0.18330 0.06136 0.03600 -0.00895 -0.01382 -0.00311 0.00486 0.02989 0.01188 0.02485 -0.04012 0.00013 -0.00894 -0.00591 -0.00337 0.01079 0.00232 -0.02834 -0.01040 -0.13001 0.04374 -0.06239 -0.00298 -0.00963 -0.03931 0.04468 0.00125 -0.00162 -0.00698 -0.03731 -0.00109 -0.05931 -0.08587 -0.01159 -0.01145 -0.00837 0.02074 -0.01175 -0.00386 0.00260 0.00890 0.00658 0.01062 -0.01489 0.00234 -0.05113 -0.06112 0.01299 -0.05534 -0.02740 -0.03037 0.01186 0.02534 -0.02615 0.07693 -0.15101 0.02445 -0.09357 -0.10690 0.01803 -0.17419 -0.10030 -0.01923 -0.05474 -0.01271 0.24876 -0.52604 0.09783 -0.16351 -0.97318 0.01457 0.60254 -0.23787 0.02920 0.05319 0.05437 -0.00704 -0.04472 -0.63892 0.14902 0.00978 0.00370 -0.01164 -0.12374 0.00125 0.01684 -0.00719 -0.00048 -0.00009 0.01132 0.00278 0.00113 -0.00429 0.00077 0.00009 0.00006 0.00023 0.00004 0.00078 0.00025 0.00033 0.00013 0.00002 0.00387 -0.00416 -0.00241 -0.00153 0.00029 0.00236 -0.00592 0.00300 -0.02271 -0.01031 0.02290 0.00513 0.01289 0.02492 0.03206 -0.00042 -0.01575 -0.05026 0.02752 -0.01562 0.01066 0.10297 -0.00984 -0.02268 -0.00715 0.14122 0.06150 0.07136 -0.00063 -0.03965 -0.00425 -0.05818 0.04348 0.00127 -0.18679 -0.79146 -0.29869 0.03772 -0.30218 -0.08094 -0.09582 -0.05186 -0.45802 -0.30722 -1.59571 0.53947 -0.97513 -0.24536 -0.59185 -0.37708 0.64730 -0.05134 -0.10860 0.11459 -0.11614 -0.29182 -0.36323 -0.10853 -0.03882 0.18310 0.03296 0.28127 -0.27869 0.25058 0.10415 -0.08941 -0.03715 -0.04922 -0.08598 0.37565 -0.64669 -0.62041 0.10911 -0.32112 -0.19970 -0.05084 0.03616 0.02566 -0.03661 -0.21628 -0.20557 -0.10195 -0.41760 0.04272 0.15752 0.98825 0.07346 0.60832 0.50222 0.22829 -0.76644 0.78567 0.05662 0.32957 1.83294 0.10385 -1.22361 0.22273 0.06258 0.08517 -0.11353 0.15243 -0.03300 0.24313 0.05079 0.02859 0.01533 -0.03282 0.12220 -0.03315 -0.08398 0.04026 0.00282 0.00053 -0.14059 -0.01075 -0.00569 0.00046 -0.00509 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13225 0.85944 0.94322 0.86232 0.99245 1.20706 1.27362 0.14424 0.40012 0.45476 1.13244 0.85927 0.96970 0.83595 1.28751 1.05530 1.07094 0.43796 0.25893 0.36309 1.15940 0.83090 0.83739 0.72014 0.90054 0.98838 1.13029 0.06611 0.15807 0.30327 1.15907 0.83125 0.82097 0.68324 0.95191 1.03625 1.15454 0.10310 0.24722 0.40602 1.17432 0.81424 0.74127 0.60921 0.76506 0.86999 0.99280 0.02214 0.08489 0.23684 1.17424 0.81431 0.73458 0.67669 0.95929 0.89354 0.84748 0.22826 0.16507 0.13541 1.17424 0.81431 0.73491 0.67769 0.82907 0.92087 0.95066 0.11350 0.19958 0.21457 1.17442 0.81438 0.79950 0.10758 0.84807 0.84913 0.81532 0.07230 0.10729 0.14265 1.17433 0.81427 0.74934 0.56984 0.72441 0.93420 0.95840 0.01377 0.11148 0.17446 1.17419 0.81433 0.72717 0.67061 0.90191 0.90226 0.93241 0.16812 0.17152 0.22217 0.51632 0.25755 0.52130 0.23693 0.49018 0.18114 0.51591 0.25531 0.51698 0.28344 0.51641 0.24686 0.51579 0.25212 0.51626 0.25059 0.51752 0.28481 0.51842 0.25933 0.51843 0.25962 0.51192 0.27385 0.51285 0.26028 0.51288 0.25955 -0.8060 1.6285 0.1535 1.8236 -48.2812 -65.7639 -62.4563 2.8101 1.9728 -3.7516 10.5526 -6.9301 -3.6225 2.8101 1.9728 -3.7516 20.5529 6.1439 3.7366 -5.6545 -5.3602 -6.0936 4.9693 -2.6771 5.4700 1.4804 -2514.4513 -352.7258 -162.5185 -29.6407 -17.9953 -11.5511 -3.4755 -9.6390 7.1829 -516.7821 -494.2442 -84.6512 -16.2969 3.3557 4.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360679 0.000000 4.530450 4.034635 0.000000 2.271667 2.357882 2.419084 0.000000 3.674868 2.937754 1.477388 1.463097 0.000000 4.652426 4.034548 1.477673 3.023050 2.466155 0.000000 5.928020 5.218840 1.475851 3.715684 2.463151 2.462049 0.000000 1.410458 1.259404 3.531542 1.378125 2.498276 3.718962 4.855343 0.000000 1.488769 2.765474 5.837367 3.637970 4.931801 5.762408 7.235595 2.445909 0.000000 2.417338 4.258589 6.876986 4.679693 6.091878 6.815811 8.305942 3.723922 1.525919 0.000000 3.905021 2.447244 2.182389 2.072968 1.114168 2.714225 2.957139 2.529777 4.917398 6.252672 0.000000 4.288432 3.669322 2.093442 2.119102 1.107530 3.388466 2.530866 3.211566 5.573367 6.670187 1.800061 0.000000 2.366655 3.238370 2.701253 1.021261 2.144889 3.381928 3.975854 2.069451 3.852355 4.592274 2.996599 2.563642 0.000000 5.472811 5.092080 2.120543 3.922651 3.407387 1.104449 2.716693 4.692464 6.599818 7.522529 3.773446 4.203714 4.071742 0.000000 5.160446 4.028775 2.173780 3.605790 2.850412 1.117901 2.784858 4.061688 6.101057 7.299510 2.655602 3.761562 4.188266 1.802280 0.000000 3.814620 3.484599 2.119405 2.649959 2.658521 1.103092 3.408690 3.074131 4.843061 5.834322 2.898611 3.706952 2.966238 1.787158 1.797599 0.000000 6.609815 6.076787 2.115781 4.491205 3.405927 2.690429 1.104510 5.646789 7.935296 8.917198 3.943529 3.549906 4.597858 2.473732 3.101981 3.690570 0.000000 6.157439 5.596178 2.123667 3.895604 2.682923 3.412534 1.105079 5.140053 7.524743 8.540674 3.320996 2.277814 4.043148 3.699364 3.809319 4.229868 1.786520 0.000000 6.413297 5.291035 2.181309 4.241161 2.840386 2.812232 1.118676 5.191614 7.603466 8.804654 2.914719 2.928423 4.712754 3.173437 2.673313 3.817396 1.795065 1.800433 0.000000 2.119536 2.714088 6.233682 3.956939 5.124412 6.294073 7.540965 2.702706 1.105376 2.198416 4.971462 5.636141 4.314132 7.226524 6.521929 5.482098 8.349144 7.750428 7.811410 0.000000 2.119863 2.697333 5.879629 3.959829 5.107573 5.538167 7.288226 2.697400 1.105314 2.198619 4.945162 5.904992 4.306484 6.352364 5.746489 4.568863 7.937697 7.727957 7.564822 1.788654 0.000000 3.390263 4.896011 7.849111 5.659682 7.029708 7.702071 9.279969 4.581699 2.166235 1.105375 7.079251 7.627284 5.654157 8.422429 8.097042 6.697570 9.907007 9.547204 9.715643 2.546063 2.546069 0.000000 2.672029 4.679159 6.768577 4.786478 6.206249 6.585691 8.227428 4.004643 2.179109 1.103580 6.472770 6.863059 4.557597 7.157374 7.160155 5.552969 8.715951 8.526307 8.803047 3.113180 2.547873 1.791285 0.000000 2.672001 4.688717 7.078756 4.784296 6.220269 7.233589 8.452504 4.008286 2.179089 1.103552 6.492919 6.633134 4.565198 7.944241 7.796779 6.326434 9.092783 8.546927 9.016114 2.547311 3.113278 1.791223 1.790156 0.000000 3.5023193 0.4867446 0.4786633 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3641 LenP2D= 12414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.82D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.087316233406 -496.063458913018 0.023857320388 -496.263428017736 -0.199969104718 -496.238755982994 0.024672034742 -496.315823225958 -0.077067242965 -496.345009105064 -0.029185879105 -496.345412781849 -0.000403676785 -496.345460571530 -0.000047789682 -496.345463663085 -0.000003091555 -496.345513872042 -0.000050208956 -496.345513840626 0.000000031416 -496.345513986393 -0.000000145767 -496.345514013834 -0.000000027442 -496.345514020165 -0.000000006331 -496.345514020336 -0.000000000171 -496.345514020345 -0.000000000009 -496.345514020347 -0.000000000002 -496.345514020 17 4.946261765551e+02 -2.276446874760e+03 7.271263485013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17124436e-01 6.40719779e-01 6.03756890e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000012402 0.028258076 0.014290678 0.004283516 -0.044144098 -0.023414633 0.000024980 0.004443691 0.004270614 0.009564351 0.007529681 -0.006032144 0.006040244 -0.000371066 0.011208634 0.001666285 0.011585289 0.001394527 -0.004091395 0.001093122 0.011959283 -0.030398425 0.022920385 0.015125084 0.023990727 -0.006147262 -0.006469827 -0.004240339 0.007702815 0.004423130 0.003833293 -0.007002390 -0.010128426 -0.011852823 -0.006833440 0.004587433 -0.000538996 0.003254596 0.004252411 -0.005662633 0.001541911 0.001601817 0.000216162 -0.005508291 -0.013044551 0.005799833 0.000123607 -0.000097243 -0.002550783 0.004693192 -0.000997731 0.000802362 -0.004389758 0.004490882 -0.003385201 -0.008047344 -0.011286847 0.000115649 -0.008210600 -0.000315950 -0.000743379 -0.005142831 -0.006181484 0.005452821 -0.002705580 -0.002167802 0.000065713 0.005289008 -0.004001482 0.001620439 0.000067287 0.006533626 0.044144098 0.010438141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.357357378810 -496.357376460448 -0.000019081638 -496.357375730142 0.000000730306 -496.357376706708 -0.000000976567 -496.357376735214 -0.000000028506 -496.357376740785 -0.000000005570 -496.357376741590 -0.000000000805 -496.357376741629 -0.000000000039 -496.357376741622 0.000000000007 -496.357376742 9 4.939959890270e+02 -2.266245453023e+03 7.225562985992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -18.789628 -18.736848 -14.022371 -13.995773 -10.036354 -9.958052 -9.948839 -9.916178 -9.909335 -9.890819 -0.996074 -0.915402 -0.866162 -0.818429 -0.696530 -0.645844 -0.639629 -0.572404 -0.539049 -0.529113 -0.487530 -0.441328 -0.436021 -0.423422 -0.412024 -0.386244 -0.373844 -0.368316 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5.285463 57.394280 57.395736 57.394970 57.397073 57.397630 57.381858 80.074469 80.073232 105.847809 105.845537 4.939959890270D+02 PT846.700S 2017-04-28T02:28:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C H H H H H H H H H H H H H H -0.269474 -0.271083 -0.094492 -0.393572 -0.310761 -0.628873 -0.629401 0.269371 -0.224489 -0.684682 0.226133 0.241778 0.328688 0.228787 0.199577 0.236729 0.232085 0.233143 0.197671 0.222248 0.221949 0.214231 0.226868 0.227569 0.00000 -9.95805 -9.94884 -9.91618 -9.90933 -9.89082 -0.99607 -0.91540 -0.86616 -0.81843 -0.69653 -0.64584 -0.63963 -0.57240 -0.53905 -0.52911 -0.48753 -0.44133 -0.43602 -0.42342 -0.41202 -0.38624 -0.37384 -0.36832 -0.35580 -0.34770 -0.34416 -0.33566 -0.33245 -0.32366 -0.31311 -0.29728 -0.24000 -0.22140 -0.21828 -0.16842 0.00040 0.05622 0.07560 0.08653 0.09444 0.10654 0.10977 0.11237 0.12569 0.13059 0.14624 0.16045 0.16207 0.16561 0.16833 0.18011 0.18872 0.19478 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13239 0.85933 0.94907 0.89109 0.98003 1.22263 1.21642 0.18566 0.43449 0.43468 1.13252 0.85921 0.97267 0.85177 1.27387 1.06353 1.04714 0.44798 0.33997 0.30396 1.15939 0.83097 0.83400 0.70511 0.90257 1.04485 1.06727 0.06890 0.24275 0.23733 1.15911 0.83121 0.82280 0.68971 0.95946 1.09970 1.06911 0.09642 0.34583 0.28848 1.17436 0.81428 0.73694 0.63901 0.77161 0.85916 0.97646 0.03181 0.10200 0.22749 1.17429 0.81436 0.73339 0.69035 0.95361 0.90463 0.81861 0.22274 0.18766 0.11514 1.17429 0.81438 0.73373 0.68501 0.80636 0.93127 0.93734 0.09733 0.21711 0.21539 1.17453 0.81437 0.80170 0.13380 0.82995 0.80696 0.82921 0.06713 0.13583 0.11177 1.17444 0.81424 0.75015 0.59550 0.71799 0.95412 0.90129 0.02813 0.14684 0.13407 1.17422 0.81436 0.72631 0.68081 0.89403 0.90727 0.91750 0.16739 0.18952 0.20339 0.50751 0.25610 0.51634 0.26213 0.48760 0.18626 0.51313 0.26197 0.50855 0.29384 0.51240 0.24686 0.51264 0.26067 0.51310 0.26280 0.50923 0.29541 0.51362 0.26081 0.51360 0.26135 0.50754 0.28260 0.50897 0.26310 0.50896 0.26259 Mulliken charges: 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.305789 -0.292624 -0.093133 -0.361829 -0.333115 -0.614788 -0.612210 0.294736 -0.216775 -0.674793 0.236393 0.221529 0.326144 0.224903 0.197601 0.240741 0.226693 0.224094 0.195357 0.225572 0.225050 0.209863 0.227927 0.228454 0.00000 -2.87461230e-01 4.37715989e-01 4.05136456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7307 1.1126 1.0298 1.6829 -48.1887 -64.3628 -62.9339 2.9307 0.1995 -4.3986 10.3064 -5.8676 -4.4388 2.9307 0.1995 -4.3986 25.1451 -3.6114 14.4664 -0.7624 -3.6500 -3.5190 -0.0222 0.8096 5.7485 0.3547 -2508.8605 -283.8299 -238.5843 -49.7264 -33.3187 -41.2169 -5.0949 -12.7038 0.1105 -497.1965 -494.9796 -91.9483 -15.6027 3.8102 -4.7017 0 -496.3573767 3.267E-9 3.633E-5 7.6625704,-4.3624426,-3.3001278,2.1789207,0.1483423,-3.2702757 C01 [X(C6H14N2O2)] -0.2874612 0.437716 0.4051365 @ -0.000101470 0.000030461 0.000072620 -0.000006973 0.000070026 0.000089291 -0.000022408 -0.000023742 -0.000007612 -0.000038665 0.000049536 -0.000024301 -0.000014226 0.000024743 -0.000009784 -0.000007528 -0.000042642 0.000005697 0.000046017 0.000003151 -0.000044408 0.000030480 -0.000106899 -0.000094494 0.000139505 -0.000049392 -0.000073474 -0.000005481 -0.000015919 -0.000020616 -0.000002369 -0.000009175 0.000002479 0.000003386 0.000010735 0.000012580 0.000015522 -0.000022587 0.000008560 0.000004630 0.000010731 0.000005335 -0.000003772 0.000012678 0.000013983 -0.000003681 0.000004521 0.000009485 -0.000010971 -0.000001879 0.000005526 -0.000003561 0.000006765 0.000001871 0.000003048 0.000002519 0.000006390 -0.000013037 0.000018610 0.000004629 -0.000008294 0.000021368 0.000017804 0.000002925 0.000004103 0.000008769 0.000002269 -0.000001085 0.000007107 -0.000005345 0.000003374 0.000002562 132.07639999999998 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023228 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17170.inp" -scrdir="/scratch/" chk=000023228-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 000023228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000039 0.058732 0.017901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.647973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.3357732135 128 296 128 40 40 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 24 24 24 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 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360679 0.000000 4.530450 4.034635 0.000000 2.271666 2.357882 2.419084 0.000000 3.674868 2.937754 1.477388 1.463098 0.000000 4.652427 4.034549 1.477673 3.023050 2.466156 0.000000 5.928020 5.218840 1.475851 3.715684 2.463151 2.462049 0.000000 1.410458 1.259403 3.531542 1.378126 2.498277 3.718963 4.855344 0.000000 1.488770 2.765474 5.837367 3.637970 4.931801 5.762409 7.235596 2.445909 0.000000 2.417338 4.258588 6.876986 4.679693 6.091878 6.815811 8.305943 3.723922 1.525919 0.000000 3.905021 2.447244 2.182389 2.072968 1.114167 2.714225 2.957140 2.529777 4.917398 6.252671 0.000000 4.288431 3.669322 2.093442 2.119102 1.107529 3.388466 2.530867 3.211566 5.573367 6.670186 1.800061 0.000000 2.366654 3.238370 2.701253 1.021261 2.144890 3.381929 3.975855 2.069452 3.852355 4.592274 2.996599 2.563642 0.000000 5.472811 5.092080 2.120543 3.922651 3.407387 1.104449 2.716693 4.692465 6.599819 7.522529 3.773446 4.203714 4.071742 0.000000 5.160446 4.028776 2.173780 3.605790 2.850412 1.117901 2.784859 4.061688 6.101057 7.299510 2.655602 3.761563 4.188266 1.802281 0.000000 3.814620 3.484599 2.119405 2.649958 2.658521 1.103093 3.408690 3.074131 4.843060 5.834322 2.898610 3.706951 2.966237 1.787158 1.797599 0.000000 6.609815 6.076788 2.115781 4.491204 3.405927 2.690429 1.104509 5.646790 7.935296 8.917197 3.943530 3.549906 4.597858 2.473732 3.101981 3.690570 0.000000 6.157439 5.596179 2.123667 3.895604 2.682923 3.412534 1.105080 5.140054 7.524743 8.540675 3.320996 2.277815 4.043149 3.699365 3.809320 4.229869 1.786520 0.000000 6.413297 5.291035 2.181309 4.241161 2.840386 2.812232 1.118677 5.191614 7.603466 8.804654 2.914720 2.928423 4.712754 3.173438 2.673314 3.817397 1.795066 1.800433 0.000000 2.119537 2.714087 6.233682 3.956939 5.124412 6.294073 7.540966 2.702705 1.105376 2.198417 4.971461 5.636140 4.314132 7.226523 6.521928 5.482097 8.349144 7.750429 7.811410 0.000000 2.119863 2.697333 5.879630 3.959829 5.107573 5.538167 7.288227 2.697400 1.105314 2.198618 4.945162 5.904991 4.306483 6.352364 5.746489 4.568862 7.937697 7.727958 7.564823 1.788654 0.000000 3.390264 4.896011 7.849112 5.659683 7.029709 7.702072 9.279970 4.581699 2.166235 1.105375 7.079251 7.627283 5.654156 8.422430 8.097042 6.697570 9.907007 9.547204 9.715643 2.546063 2.546069 0.000000 2.672029 4.679159 6.768578 4.786478 6.206250 6.585691 8.227429 4.004643 2.179109 1.103579 6.472770 6.863058 4.557597 7.157374 7.160155 5.552969 8.715951 8.526307 8.803047 3.113181 2.547873 1.791285 0.000000 2.672001 4.688716 7.078756 4.784296 6.220269 7.233590 8.452505 4.008286 2.179089 1.103552 6.492918 6.633134 4.565198 7.944241 7.796778 6.326433 9.092783 8.546927 9.016114 2.547312 3.113278 1.791223 1.790156 0.000000 C6H14N2O2 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 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,7,9,5,8,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:24OO1NNCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s1s2s4;s1;s9;s5;s5;s4;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.5023195 0.4867445 0.4786633 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= 3916 NPrTT= 19558 LenC2= 3641 LenP2D= 12414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.82D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.105332527038 -496.180762931548 -0.075430404510 -496.235256417627 -0.054493486079 -495.840750690495 0.394505727132 -496.327723476626 -0.486972786131 -496.355906686562 -0.028183209935 -496.357390887300 -0.001484200738 -496.357423124990 -0.000032237690 -496.357427294202 -0.000004169212 -496.357382261577 0.000045032626 -496.357382267928 -0.000000006351 -496.357382394020 -0.000000126092 -496.357382440322 -0.000000046303 -496.357382448539 -0.000000008216 -496.357382448847 -0.000000000308 -496.357382448887 -0.000000000040 -496.357382448883 0.000000000003 -496.357382449 17 4.939959437540e+02 -2.266245386331e+03 7.225562869143e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165257. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 9.89D+01 4.64D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 2.99D+01 2.06D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 1.27D-01 4.12D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 3.41D-05 7.06D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.32D-09 3.96D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 4.11D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.273 -1.615 73.917 4.155 2.979 74.392 151.192 0.025 124.159 9.585 19.101 129.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.300S 2017-04-28T02:30:04.000+02:00 -18.78963 -18.73685 -14.02237 -13.99577 -10.03636 -9.95806 -9.94884 -9.91618 -9.90934 -9.89082 -0.99607 -0.91540 -0.86616 -0.81843 -0.69653 -0.64584 -0.63963 -0.57240 -0.53905 -0.52911 -0.48753 -0.44133 -0.43602 -0.42342 -0.41202 -0.38624 -0.37384 -0.36832 -0.35580 -0.34770 -0.34416 -0.33566 -0.33245 -0.32366 -0.31311 -0.29728 -0.24000 -0.22141 -0.21828 -0.16842 0.00040 0.05622 0.07560 0.08654 0.09444 0.10654 0.10977 0.11238 0.12569 0.13059 0.14623 0.16045 0.16207 0.16561 0.16833 0.18011 0.18872 0.19478 0.19612 0.19984 0.20313 0.22936 0.23763 0.25378 0.26401 0.27296 0.27569 0.28411 0.29705 0.30923 0.31390 0.32969 0.33107 0.35410 0.36918 0.37576 0.37931 0.39579 0.43721 0.45288 0.47329 0.52346 0.55238 0.57743 0.61490 0.62587 0.65585 0.71227 0.75020 0.78986 0.79819 0.82230 0.83338 0.85792 0.86841 0.88657 0.91959 0.92418 0.95080 0.96318 1.01164 1.02797 1.06337 1.06964 1.07406 1.08385 1.09431 1.11492 1.12215 1.14421 1.17550 1.23246 1.26766 1.31231 1.43108 1.48252 1.66645 1.71516 22.36656 22.48829 22.50652 22.57691 22.59849 22.62240 31.49014 31.50698 41.52124 41.54337 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 22 23 24 O O N N C C C C C C H H H H H H H H H H H H H H -0.305804 -0.292611 -0.093123 -0.361775 -0.333231 -0.614786 -0.612186 0.294703 -0.216763 -0.674783 0.236431 0.221545 0.326144 0.224902 0.197611 0.240752 0.226686 0.224091 0.195352 0.225563 0.225051 0.209860 0.227924 0.228447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.305804 -0.292611 -0.093123 -0.035631 0.124745 0.048479 0.033943 0.294703 0.233851 -0.008552 0.00000 -2.70340069e-01 -4.63821392e-01 -3.87513682e-01 1.18273455e+02 -1.61547888e+00 7.39172622e+01 4.15487185e+00 2.97909638e+00 7.43917233e+01 -10.6467 -6.9674 0.0008 0.0009 0.0010 3.4707 29.4154 36.9111 62.8358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3146 36.9033 62.8244 70.4303 117.3852 151.2512 221.7567 227.2150 247.9876 259.1235 281.1827 308.4619 345.7170 368.3771 430.6898 531.8056 617.9356 676.5635 698.6426 800.1690 800.5608 842.2500 930.7950 1017.9135 1030.3960 1038.7982 1053.6521 1090.2163 1107.7107 1123.4372 1138.4798 1143.5715 1192.9748 1198.6316 1247.5614 1269.8507 1287.7436 1354.5960 1381.4784 1398.8839 1418.2803 1441.4964 1460.2476 1462.6569 1468.3342 1473.4144 1477.5244 1480.5120 1485.8180 1490.7881 1495.5752 1662.9981 2868.4382 2882.5101 2925.7532 2994.4513 3005.6942 3007.5194 3020.0940 3033.8918 3062.6219 3077.9290 3091.3818 3091.5325 3104.8392 3564.6347 2.3297 3.3872 2.9814 3.7446 3.1948 3.0467 1.0888 1.1943 1.2035 2.9245 3.3316 3.3813 2.6905 2.6979 2.4385 2.4272 1.3387 5.7789 11.5602 1.2442 2.8914 3.3264 3.6643 2.1977 2.3112 1.5429 2.0483 1.2915 2.6633 2.6463 1.4593 1.8161 1.8701 2.2569 1.1349 2.6620 1.5204 1.3125 1.2713 1.2626 1.1396 1.1664 1.0590 1.0408 1.0580 1.2184 1.0515 1.1050 1.2017 1.0548 1.2954 9.4592 1.0557 1.0551 1.0639 1.0357 1.0582 1.0968 1.0740 1.0756 1.1068 1.1008 1.1003 1.0987 1.1024 1.0771 0.0012 0.0027 0.0069 0.0109 0.0259 0.0411 0.0315 0.0363 0.0436 0.1157 0.1552 0.1896 0.1895 0.2157 0.2665 0.4044 0.3012 1.5585 3.3245 0.4693 1.0918 1.3903 1.8705 1.3416 1.4457 0.9810 1.3398 0.9045 1.9254 1.9678 1.1144 1.3993 1.5681 1.9104 1.0407 2.5291 1.4855 1.4190 1.4295 1.4558 1.3505 1.4279 1.3304 1.3119 1.3439 1.5585 1.3525 1.4270 1.5630 1.3812 1.7071 15.4130 5.1178 5.1650 5.3655 5.4716 5.6327 5.8450 5.7714 5.8333 6.1165 6.1445 6.1952 6.1870 6.2614 8.0634 0.1502 0.8432 1.9820 8.2193 4.5990 3.8274 1.0625 2.3476 0.6803 4.2393 6.3678 9.6009 6.6995 4.7239 1.9702 32.1413 109.8869 11.2919 20.1512 7.7474 4.5141 9.9111 71.4009 91.5561 120.2318 3.3549 85.5772 6.5607 35.9840 36.0425 4.4331 32.5791 154.8989 147.7312 0.0626 8.3477 66.2729 5.9785 11.3859 31.1510 7.2272 7.6164 32.7376 11.3656 3.3338 153.2611 4.4784 3.8013 103.8105 13.8269 124.1995 281.1612 90.4463 133.6901 54.2418 22.9906 29.4387 39.2947 42.9943 40.4661 11.3320 32.0482 45.1178 20.3499 48.9878 35.3638 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.07 -0.05 0.01 0.04 0.00 0.02 -0.01 -0.01 -0.01 0.07 -0.01 -0.02 0.03 0.04 0.06 -0.11 -0.07 0.00 -0.03 0.05 0.00 0.06 -0.02 0.01 0.08 -0.08 -0.07 -0.18 0.14 -0.02 -0.02 0.09 -0.04 0.08 0.09 -0.01 0.09 -0.04 0.08 -0.13 -0.12 0.07 -0.18 -0.01 0.07 -0.09 -0.12 0.02 -0.05 0.00 -0.03 0.05 0.09 0.00 -0.09 0.12 0.14 0.02 -0.33 -0.03 0.35 -0.04 -0.06 -0.17 0.11 -0.19 -0.12 0.39 -0.04 -0.45 0.10 -0.02 0.05 -0.06 -0.10 -0.11 0.06 0.05 0.00 0.01 0.01 0.10 -0.17 -0.01 0.03 -0.14 0.20 0.09 0.03 0.02 -0.05 0.13 -0.04 0.00 -0.05 -0.07 -0.08 0.10 -0.04 -0.02 0.07 -0.01 0.10 -0.21 -0.09 -0.07 -0.17 0.05 0.14 -0.21 0.22 0.09 0.16 0.29 0.15 0.02 0.22 0.11 -0.06 0.05 -0.07 0.25 -0.10 -0.12 0.12 0.07 -0.02 0.12 -0.04 -0.07 0.27 -0.17 -0.23 0.06 -0.08 -0.11 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