Gaussian 09 GINC-KIMIK2028 CBGUSER 000037167 EM64L-G09RevD.01 4-May-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 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13841.inp" -scrdir="/scratch/" chk=000037167.chk nprocshared=4 mem=7GB #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 000037167 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 16 16 14 14 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 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 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 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 R24 R25 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 5 7 17 6 8 18 11 25 12 26 9 13 14 10 15 16 19 20 21 22 23 24 12 1.2209 1.2209 1.3842 1.4567 1.0195 1.3842 1.4566 1.0196 1.3745 1.0156 1.3743 1.0157 1.5148 1.0967 1.0971 1.5147 1.0967 1.097 1.0952 1.0952 1.0947 1.0953 1.0952 1.0948 1.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 5 5 7 6 6 8 3 3 11 4 4 12 3 3 3 9 9 13 4 4 4 10 10 15 7 7 7 19 19 20 8 8 8 22 22 23 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 17 17 8 18 18 11 25 25 12 26 26 9 13 14 13 14 14 10 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 5 12 12 6 11 11 110.1922 106.9637 109.6839 110.2071 106.9522 109.6922 118.8486 118.554 122.5816 118.8434 118.5548 122.5859 111.4821 109.8709 110.4226 108.7631 108.6851 107.5133 111.4884 109.8668 110.4227 108.7574 108.6932 107.5083 111.2386 111.186 110.284 108.1867 107.902 107.9141 111.2414 111.1807 110.2875 108.1853 107.9043 107.912 129.4965 117.9389 112.5593 129.4911 117.9393 112.564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 7 7 17 17 5 5 5 17 17 17 8 8 18 18 6 6 6 18 18 18 3 3 25 25 4 4 26 26 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 11 25 11 25 9 13 14 9 13 14 12 26 12 26 10 15 16 10 15 16 1 12 1 12 2 11 2 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 6 2 6 121.3445 -60.0637 -119.4858 59.106 177.1742 -62.176 56.2494 59.6754 -179.6748 -61.2495 121.3264 -60.086 -119.4924 59.0951 177.1836 -62.1723 56.2444 59.685 -179.671 -61.2542 -0.0046 179.1263 -178.5367 0.5943 -0.007 179.1038 -178.5346 0.5762 -60.8046 59.8439 179.5102 177.8986 -61.4529 58.2134 61.1301 -178.2214 -58.5551 -60.8031 59.8419 179.5046 177.905 -61.45 58.2127 61.1411 -178.2139 -58.5512 60.0084 -119.2148 -119.2325 61.5442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4557 LenP2D= 15247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00402 0.00571 0.00581 0.00642 0.00942 0.01327 0.01504 0.01759 0.02026 0.02030 0.02713 0.02824 0.04489 0.04588 0.04618 0.04680 0.05470 0.05657 0.05661 0.05674 0.05756 0.05765 0.09018 0.09084 0.12387 0.12560 0.12574 0.12854 0.14251 0.15910 0.15979 0.16000 0.16000 0.16000 0.16072 0.16236 0.20526 0.21893 0.22009 0.22137 0.23060 0.23497 0.23971 0.25002 0.25006 0.25602 0.30878 0.31835 0.33823 0.34007 0.34048 0.34065 0.34183 0.34214 0.34215 0.34265 0.34274 0.34445 0.35779 0.36351 0.37389 0.44032 0.44414 0.44644 0.45044 0.45160 0.48355 0.50143 0.50292 0.89467 0.94995 RFO step: Lambda=-2.98122098D-09. 1 2 0.00070139 0.00000033 0.00000015 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A41 A42 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 D49 D50 2.39317 2.39317 2.66850 2.80300 1.94738 2.66849 2.80299 1.94737 2.59771 1.95534 2.59772 1.95534 2.90528 2.08727 2.11274 2.90528 2.08728 2.11274 2.09187 2.08516 2.08599 2.09187 2.08517 2.08599 2.94458 1.98752 1.94024 1.97966 1.98754 1.94026 1.97968 2.14282 2.12502 2.01310 2.14283 2.12502 2.01310 1.90993 1.88185 1.95900 1.92356 1.91613 1.87279 1.90994 1.88186 1.95900 1.92356 1.91612 1.87279 1.94552 1.92602 1.92508 1.89132 1.87872 1.89571 1.94552 1.92602 1.92508 1.89132 1.87872 1.89571 2.23312 2.12947 1.92059 2.23312 2.12946 1.92059 2.15789 -0.90839 -1.86308 1.35383 3.06601 -1.12481 0.93416 0.82372 2.91609 -1.30813 2.15795 -0.90836 -1.86295 1.35392 3.06598 -1.12483 0.93413 0.82363 2.91600 -1.30822 0.05897 -3.08703 3.12972 -0.01629 0.05896 -3.08706 3.12974 -0.01628 -1.10066 1.00183 3.09651 3.11594 -1.06475 1.02993 1.05668 -3.12401 -1.02934 -1.10064 1.00186 3.09653 3.11595 -1.06474 1.02994 1.05670 -3.12399 -1.02932 3.14110 0.00362 0.00361 -3.13387 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 0.00004 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00064 -0.00048 -0.00054 -0.00039 0.00050 0.00048 0.00047 0.00040 0.00037 0.00037 -0.00064 -0.00048 -0.00057 -0.00040 0.00050 0.00048 0.00047 0.00042 0.00039 0.00039 0.00021 0.00016 0.00006 0.00001 0.00022 0.00015 0.00006 0.00000 0.00015 0.00014 0.00017 0.00018 0.00017 0.00020 0.00019 0.00018 0.00021 0.00015 0.00013 0.00016 0.00018 0.00016 0.00019 0.00018 0.00017 0.00020 0.00004 0.00011 0.00009 0.00016 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00006 0.00003 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00010 0.00002 0.00026 0.00026 0.00025 0.00020 0.00020 0.00020 0.00001 -0.00007 0.00009 0.00001 0.00026 0.00026 0.00025 0.00022 0.00022 0.00021 -0.00015 -0.00014 -0.00007 -0.00006 -0.00016 -0.00011 -0.00009 -0.00004 0.00011 0.00011 0.00013 0.00011 0.00011 0.00013 0.00014 0.00014 0.00015 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 0.00014 0.00014 0.00015 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00007 0.00001 0.00009 0.00006 0.00000 0.00007 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00064 -0.00056 -0.00044 -0.00037 0.00076 0.00074 0.00073 0.00060 0.00058 0.00056 -0.00063 -0.00054 -0.00047 -0.00039 0.00076 0.00074 0.00072 0.00063 0.00061 0.00060 0.00006 0.00002 -0.00001 -0.00005 0.00006 0.00004 -0.00002 -0.00004 0.00027 0.00025 0.00029 0.00029 0.00028 0.00032 0.00033 0.00032 0.00036 0.00026 0.00024 0.00028 0.00029 0.00027 0.00032 0.00032 0.00031 0.00035 0.00004 0.00006 0.00008 0.00009 2.39315 2.39315 2.66848 2.80298 1.94736 2.66848 2.80298 1.94736 2.59772 1.95534 2.59772 1.95534 2.90528 2.08727 2.11275 2.90528 2.08728 2.11275 2.09187 2.08516 2.08599 2.09187 2.08516 2.08599 2.94465 1.98760 1.94025 1.97974 1.98760 1.94026 1.97975 2.14281 2.12501 2.01312 2.14281 2.12501 2.01312 1.90996 1.88182 1.95905 1.92355 1.91612 1.87277 1.90996 1.88182 1.95905 1.92355 1.91611 1.87277 1.94553 1.92602 1.92508 1.89129 1.87869 1.89574 1.94553 1.92602 1.92508 1.89129 1.87869 1.89574 2.23313 2.12947 1.92057 2.23313 2.12947 1.92057 2.15725 -0.90896 -1.86352 1.35346 3.06677 -1.12407 0.93488 0.82432 2.91666 -1.30757 2.15733 -0.90890 -1.86342 1.35353 3.06674 -1.12410 0.93485 0.82426 2.91661 -1.30762 0.05904 -3.08701 3.12971 -0.01634 0.05902 -3.08702 3.12972 -0.01632 -1.10039 1.00208 3.09680 3.11624 -1.06447 1.03025 1.05701 -3.12370 -1.02898 -1.10038 1.00209 3.09681 3.11624 -1.06446 1.03026 1.05702 -3.12369 -1.02897 3.14114 0.00368 0.00369 -3.13377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002079 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018461e-08 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 R24 R25 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 5 7 17 6 8 18 11 25 12 26 9 13 14 10 15 16 19 20 21 22 23 24 12 1.2664 1.2664 1.4121 1.4833 1.0305 1.4121 1.4833 1.0305 1.3747 1.0347 1.3747 1.0347 1.5374 1.1045 1.118 1.5374 1.1045 1.118 1.107 1.1034 1.1039 1.107 1.1034 1.1039 1.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 5 5 7 6 6 8 3 3 11 4 4 12 3 3 3 9 9 13 4 4 4 10 10 15 7 7 7 19 19 20 8 8 8 22 22 23 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 7 7 17 17 5 5 5 17 17 17 8 8 18 18 6 6 6 18 18 18 3 3 25 25 4 4 26 26 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 11 25 11 25 9 13 14 9 13 14 12 26 12 26 10 15 16 10 15 16 1 12 1 12 2 11 2 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 6 2 123.6378 -52.0472 -106.7465 77.5685 175.6694 -64.4469 53.5233 47.1958 167.0795 -74.9503 123.6416 -52.0454 -106.7391 77.5739 175.6678 -64.4483 53.5219 47.1905 167.0744 -74.9554 3.379 -176.874 179.3197 -0.9333 3.3783 -176.8753 179.3208 -0.9328 -63.0632 57.4008 177.4168 178.5305 -61.0055 59.0105 60.5432 -178.9929 -58.9768 -63.062 57.4021 177.4181 178.5311 -61.0048 59.0112 60.5443 -178.9916 -58.9756 179.9716 0.2075 0.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 160.08979999999997 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0.34234 -0.14844 0.56449 -0.05907 -0.26421 0.76146 -0.20487 -0.25164 -0.02997 -0.11162 0.00468 -0.00300 -0.00021 0.00174 0.01129 -0.04611 0.01195 -0.02791 -0.00413 -0.01363 -0.00512 -0.00720 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|25 H 1S|2S|26 H 1S|2S 1.13249 0.85918 0.97971 0.83017 1.28986 1.07359 1.03115 0.38093 0.26572 0.32217 1.13249 0.85918 0.97970 0.83016 1.28980 1.07366 1.03117 0.38087 0.26577 0.32219 1.15944 0.83078 0.85467 0.77462 0.85172 1.13118 1.03903 0.09292 0.27917 0.16662 1.15944 0.83078 0.85466 0.77458 0.85173 1.13135 1.03890 0.09295 0.27927 0.16652 1.15915 0.83114 0.83171 0.67331 0.90391 1.05408 1.15628 0.10249 0.25238 0.42534 1.15915 0.83114 0.83172 0.67323 0.90393 1.05410 1.15629 0.10252 0.25232 0.42531 1.17429 0.81426 0.73776 0.58464 0.90574 0.82412 0.92534 0.09186 0.08489 0.21324 1.17429 0.81426 0.73777 0.58454 0.90578 0.82423 0.92533 0.09179 0.08497 0.21319 1.17419 0.81436 0.72647 0.67289 0.86742 0.93800 0.92854 0.11489 0.22995 0.21482 1.17419 0.81436 0.72647 0.67289 0.86745 0.93799 0.92851 0.11486 0.22994 0.21484 1.17442 0.81405 0.79588 0.22024 0.92699 0.83263 0.78236 0.12199 0.08139 0.12938 1.17442 0.81405 0.79588 0.22019 0.92703 0.83267 0.78239 0.12197 0.08139 0.12941 0.51814 0.24261 0.52308 0.29968 0.51814 0.24262 0.52311 0.29962 0.51178 0.22191 0.51175 0.22195 0.51455 0.28012 0.51068 0.23962 0.51263 0.26867 0.51452 0.28018 0.51069 0.23961 0.51259 0.26873 0.49801 0.20655 0.49798 0.20656 0.0013 -9.1409 -0.0004 9.1409 -66.0019 -83.8499 -67.3490 0.0012 -9.2525 -0.0018 6.3984 -11.4496 5.0512 0.0012 -9.2525 -0.0018 0.0178 -1.1410 0.0019 0.0038 -34.5238 -0.0124 -0.0006 3.1183 -0.0022 -7.5103 -3323.2829 -887.6178 -168.0364 -0.0034 -40.5217 -0.0122 -0.0070 -25.2613 -0.0012 -723.2424 -557.5620 -171.9254 -0.0001 -7.3153 0.0072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609312 0.000000 2.924659 4.110983 0.000000 4.110978 2.924660 6.153586 0.000000 2.373727 2.709326 1.412111 4.838257 0.000000 2.709330 2.373727 4.838263 1.412103 3.594837 0.000000 4.062921 4.809181 1.483286 7.041488 2.426898 5.806557 0.000000 4.809194 4.062958 7.041524 1.483278 5.806590 2.426895 7.784392 0.000000 5.080538 6.288338 2.465975 8.452360 3.753526 7.157848 1.537408 9.185959 0.000000 6.288343 5.080574 8.452392 2.465970 7.157876 3.753519 9.185965 1.537408 10.623638 0.000000 1.266413 2.474625 2.446500 3.764146 1.374652 2.405372 3.537161 4.671559 4.800675 6.083427 0.000000 2.474625 1.266413 3.764150 2.446497 2.405370 1.374652 4.671534 3.537185 6.083409 4.800694 1.558206 0.000000 3.929849 4.817924 2.103095 6.794069 2.706989 5.596109 1.104538 7.344003 2.181059 8.768432 3.512972 4.584028 0.000000 4.751000 4.649444 2.169229 7.185204 2.700051 6.072045 1.118014 7.989010 2.185696 9.297938 3.968058 4.810719 1.790121 0.000000 4.817973 3.929936 6.794157 2.103095 5.596198 2.707009 7.344049 1.104538 8.768467 2.181057 4.584101 3.513039 6.796024 7.507843 0.000000 4.649447 4.751027 7.185228 2.169221 6.072068 2.700043 7.988999 1.118015 9.297918 2.185694 4.810734 3.968072 7.507787 8.339695 1.790120 0.000000 3.479005 4.588029 1.030507 6.687204 2.026555 5.383158 2.116003 7.703026 2.629520 9.072556 3.048297 4.308448 2.985897 2.611802 7.557879 7.848626 0.000000 4.588043 3.478935 6.687181 1.030504 5.383118 2.026559 7.702970 2.116008 9.072513 2.629499 4.308430 3.048261 7.557778 7.848570 2.985897 2.611841 7.097374 0.000000 5.554034 6.590326 2.765235 8.889232 4.063258 7.597426 2.198820 9.757993 1.106968 11.162927 5.211504 6.466852 3.110030 2.547399 9.420309 9.904861 2.502993 9.420187 0.000000 4.855595 6.694399 2.701489 8.559305 4.053451 7.206250 2.182012 9.220249 1.103422 10.708567 4.858455 6.283826 2.531386 3.105100 8.846327 9.198668 2.882925 9.162763 1.792368 0.000000 5.968707 6.956003 3.427592 9.177643 4.590204 7.932616 2.181657 9.826216 1.103857 11.248225 5.649184 6.840799 2.517985 2.518030 9.308128 9.970030 3.678057 9.863350 1.784536 1.792675 0.000000 6.590304 5.554027 8.889221 2.765222 7.597410 4.063234 9.757962 2.198819 11.162892 1.106968 6.466834 5.211488 9.420239 9.904844 3.110029 2.547402 9.420190 2.502968 11.636510 11.209748 11.861822 0.000000 6.694421 4.855651 8.559356 2.701500 7.206297 4.053460 9.220273 2.182015 10.708587 1.103422 6.283863 4.858492 8.846307 9.198706 2.531382 3.105101 9.162818 2.882892 11.209804 10.905074 11.293861 1.792368 0.000000 6.956012 5.968765 9.177695 3.427584 7.932666 4.590197 9.826245 2.181654 11.248243 1.103856 6.840831 5.649215 9.308120 9.970076 2.517984 2.518016 9.863412 3.678039 11.861872 11.293857 11.817879 1.784536 1.792675 0.000000 3.237333 2.192446 2.145380 4.807219 1.034723 3.763582 2.772086 5.845953 4.186177 7.075160 2.044003 2.410317 3.098841 2.610736 5.590099 6.292604 2.599378 5.355585 4.410742 4.702069 4.898182 7.555099 6.964873 7.887982 0.000000 2.192450 3.237333 4.807224 2.145371 3.763583 1.034723 5.845917 2.772076 7.075126 4.186161 2.410319 2.044003 5.590006 6.292578 3.098850 2.610717 5.355641 2.599413 7.555112 6.964819 7.887923 4.410713 4.702069 4.898160 4.188907 0.000000 2.8431845 0.2889943 0.2798038 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4436 LenP2D= 14681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.19D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.268013204006 -604.738573486847 0.529439717159 -605.340454104464 -0.601880617618 -605.637515459678 -0.297061355214 -605.641390585503 -0.003875125826 -605.643165216384 -0.001774630881 -605.643366997348 -0.000201780964 -605.643390792120 -0.000023794772 -605.643392441201 -0.000001649082 -605.643385148828 0.000007292373 -605.643384710864 0.000000437964 -605.643385260293 -0.000000549428 -605.643385299404 -0.000000039111 -605.643385303963 -0.000000004559 -605.643385304346 -0.000000000383 -605.643385304339 0.000000000008 -605.643385304366 -0.000000000027 -605.643385304 17 6.039612656935e+02 -2.860491709897e+03 9.285561565756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09057629e-04 -3.59629708e+00 -1.73667261e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037531995 0.035620998 0.023424227 -0.037542917 0.035634998 -0.023443867 0.016907897 -0.001682315 -0.004808009 -0.016923375 -0.001616126 0.004932473 -0.001663797 0.009242947 0.004243958 0.001633398 0.009071887 -0.004187050 0.008369211 -0.008627994 0.011555709 -0.008300482 -0.008635915 -0.011613903 0.006748627 0.000673248 0.000378846 -0.006835423 0.000629280 -0.000349828 -0.026046023 -0.024597935 -0.009535847 0.026113421 -0.024481348 0.009492784 -0.003946573 0.002903836 0.003793203 -0.006927674 -0.013312282 -0.003695465 0.003950270 0.002902119 -0.003798180 0.006938978 -0.013358319 0.003712425 0.012884341 0.006237304 -0.009636520 -0.012882762 0.006227864 0.009581289 0.004006699 -0.000588099 -0.006603032 0.001703453 0.004645127 0.001941814 0.001801080 -0.005696531 0.002177834 -0.003991686 -0.000593351 0.006559210 -0.001715845 0.004651666 -0.001942226 -0.001786222 -0.005648477 -0.002148656 -0.013010995 -0.004819052 -0.004023413 0.012984403 -0.004783529 0.003992224 0.037542917 0.012662844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.686852108895 -605.686867877820 -0.000015768925 -605.686867116616 0.000000761204 -605.686868047723 -0.000000931107 -605.686868135817 -0.000000088094 -605.686868139991 -0.000000004174 -605.686868140571 -0.000000000580 -605.686868140593 -0.000000000022 -605.686868140589 0.000000000004 -605.686868141 9 6.028751994743e+02 -2.816211267281e+03 9.073758769577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744648 -18.744647 -14.055198 -14.055195 -14.028406 -14.028405 -10.006886 -10.006843 -9.934594 -9.934593 -9.896173 -9.896172 -0.972292 -0.945984 -0.912647 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|25 H 1S|2S|26 H 1S|2S 1.13253 0.85918 0.97550 0.85106 1.30962 1.03438 1.02984 0.45397 0.38605 0.21588 1.13253 0.85918 0.97550 0.85106 1.30962 1.03438 1.02984 0.45398 0.38605 0.21588 1.15939 0.83098 0.84199 0.76251 0.81194 0.95687 1.24870 0.05051 0.13266 0.44702 1.15939 0.83098 0.84198 0.76249 0.81195 0.95693 1.24865 0.05051 0.13272 0.44697 1.15916 0.83117 0.82790 0.70675 0.90008 1.18837 1.00217 0.07204 0.47786 0.19697 1.15916 0.83117 0.82790 0.70675 0.90008 1.18836 1.00217 0.07203 0.47787 0.19696 1.17436 0.81432 0.73676 0.60396 0.86294 0.84735 0.90999 0.07015 0.13089 0.17565 1.17436 0.81432 0.73676 0.60395 0.86294 0.84740 0.90994 0.07015 0.13094 0.17559 1.17423 0.81438 0.72517 0.68637 0.86406 0.91999 0.92838 0.12683 0.22288 0.21960 1.17423 0.81438 0.72517 0.68637 0.86406 0.91999 0.92838 0.12683 0.22287 0.21960 1.17455 0.81418 0.79558 0.25502 0.88496 0.73922 0.86313 0.09616 0.17479 0.05285 1.17455 0.81418 0.79558 0.25502 0.88495 0.73922 0.86314 0.09616 0.17480 0.05285 0.51466 0.24773 0.51307 0.30008 0.51466 0.24773 0.51307 0.30008 0.50018 0.21873 0.50018 0.21873 0.50994 0.28505 0.50787 0.24813 0.50872 0.26991 0.50994 0.28505 0.50787 0.24813 0.50872 0.26990 0.47807 0.18614 0.47807 0.18614 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 25 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.248006 -0.248007 -0.242570 -0.242577 -0.362468 -0.362461 -0.326356 -0.326350 -0.681883 -0.681885 0.149561 0.149558 0.237613 0.186849 0.237611 0.186847 0.281091 0.281095 0.205008 0.243994 0.221378 0.205009 0.243993 0.221379 0.335788 0.335788 0.00000 -2.58838793e-05 -3.57744449e-02 -2.90665225e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0909 -0.0001 0.0909 -45.9618 -68.1085 -83.1000 -0.0027 -13.8924 -0.0035 19.7617 -2.3851 -17.3766 -0.0027 -13.8924 -0.0035 -0.0047 112.1763 0.0147 -0.0005 28.1151 -0.0005 0.0014 40.0943 0.0042 2.8298 -4177.7655 -351.8579 -377.2770 -0.0269 -18.9301 -0.0156 -0.0177 33.4387 -0.0193 -762.2045 -853.2559 -121.4213 -0.0267 16.1049 -0.0098 0 -605.6868681 7.266E-9 5.04E-6 14.6923174,-1.7732338,-12.9190836,-0.0020176,-10.3286344,-0.0026032 C01 [X(C6H14N4O2)] -0.0000259 -0.0357744 -0.0000291 @ 0.000001460 0.000000366 -0.000001252 -0.000001735 0.000000069 0.000001381 0.000012189 -0.000004773 -0.000016731 -0.000012847 -0.000004742 0.000013113 0.000002723 0.000002934 0.000003020 0.000000237 0.000003369 -0.000001702 -0.000008136 0.000010301 0.000011605 0.000006673 0.000008725 -0.000010207 -0.000001042 -0.000004636 0.000005259 0.000001073 -0.000004695 -0.000005265 -0.000005677 -0.000002548 0.000008235 0.000005484 -0.000001374 -0.000008372 -0.000002884 -0.000000458 -0.000000825 0.000004261 -0.000002630 -0.000003472 0.000003019 -0.000000094 0.000000822 -0.000004180 -0.000002409 0.000003362 -0.000007906 -0.000000719 0.000001630 0.000007584 -0.000000004 -0.000000535 0.000001799 0.000001145 0.000002175 -0.000000060 0.000000580 -0.000000738 0.000001280 0.000000561 -0.000003155 -0.000001787 0.000001034 -0.000002177 0.000000087 0.000000652 0.000000792 -0.000001491 0.000000530 0.000003041 0.000003126 -0.000000496 0.000000940 -0.000003248 -0.000000688 -0.000000944 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000037167 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15048.inp" -scrdir="/scratch/" chk=000037167-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 000037167 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 16 16 14 14 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 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 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 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| 0.000055 0.000015 0.018765 0.009656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.324368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.2732966752 148 344 148 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 26 26 26 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 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609313 0.000000 2.924659 4.110983 0.000000 4.110978 2.924660 6.153586 0.000000 2.373727 2.709327 1.412111 4.838258 0.000000 2.709330 2.373728 4.838263 1.412102 3.594838 0.000000 4.062921 4.809182 1.483287 7.041488 2.426898 5.806557 0.000000 4.809195 4.062958 7.041524 1.483278 5.806591 2.426895 7.784392 0.000000 5.080538 6.288338 2.465975 8.452360 3.753525 7.157848 1.537408 9.185959 0.000000 6.288343 5.080573 8.452392 2.465970 7.157877 3.753519 9.185965 1.537408 10.623637 0.000000 1.266412 2.474625 2.446501 3.764145 1.374653 2.405372 3.537162 4.671559 4.800675 6.083427 0.000000 2.474625 1.266413 3.764150 2.446497 2.405370 1.374653 4.671534 3.537185 6.083408 4.800693 1.558206 0.000000 3.929849 4.817925 2.103096 6.794069 2.706989 5.596110 1.104538 7.344003 2.181058 8.768432 3.512973 4.584028 0.000000 4.751000 4.649444 2.169229 7.185203 2.700051 6.072045 1.118014 7.989010 2.185697 9.297937 3.968059 4.810718 1.790122 0.000000 4.817973 3.929936 6.794157 2.103096 5.596199 2.707009 7.344049 1.104539 8.768467 2.181058 4.584101 3.513039 6.796025 7.507843 0.000000 4.649447 4.751027 7.185228 2.169221 6.072069 2.700043 7.988999 1.118015 9.297918 2.185695 4.810734 3.968072 7.507788 8.339695 1.790121 0.000000 3.479005 4.588030 1.030507 6.687204 2.026554 5.383158 2.116003 7.703026 2.629520 9.072556 3.048298 4.308448 2.985897 2.611802 7.557880 7.848626 0.000000 4.588043 3.478935 6.687181 1.030505 5.383118 2.026560 7.702970 2.116009 9.072513 2.629498 4.308430 3.048262 7.557778 7.848570 2.985898 2.611841 7.097375 0.000000 5.554034 6.590327 2.765235 8.889232 4.063258 7.597426 2.198820 9.757993 1.106967 11.162927 5.211504 6.466852 3.110029 2.547399 9.420309 9.904861 2.502993 9.420188 0.000000 4.855595 6.694399 2.701489 8.559305 4.053450 7.206250 2.182013 9.220249 1.103422 10.708566 4.858455 6.283826 2.531386 3.105101 8.846327 9.198668 2.882924 9.162764 1.792367 0.000000 5.968707 6.956003 3.427592 9.177643 4.590204 7.932617 2.181657 9.826216 1.103857 11.248225 5.649184 6.840799 2.517984 2.518030 9.308128 9.970030 3.678058 9.863350 1.784536 1.792675 0.000000 6.590305 5.554027 8.889221 2.765222 7.597411 4.063234 9.757962 2.198820 11.162892 1.106968 6.466834 5.211489 9.420239 9.904844 3.110029 2.547403 9.420191 2.502969 11.636510 11.209748 11.861823 0.000000 6.694421 4.855651 8.559356 2.701500 7.206297 4.053460 9.220273 2.182014 10.708587 1.103421 6.283862 4.858492 8.846308 9.198706 2.531382 3.105101 9.162818 2.882891 11.209804 10.905074 11.293861 1.792368 0.000000 6.956011 5.968764 9.177695 3.427584 7.932666 4.590197 9.826245 2.181653 11.248242 1.103857 6.840830 5.649214 9.308120 9.970075 2.517984 2.518016 9.863412 3.678039 11.861872 11.293856 11.817879 1.784536 1.792675 0.000000 3.237334 2.192447 2.145380 4.807219 1.034723 3.763583 2.772086 5.845954 4.186177 7.075160 2.044004 2.410317 3.098841 2.610735 5.590100 6.292605 2.599378 5.355585 4.410742 4.702069 4.898182 7.555100 6.964873 7.887983 0.000000 2.192450 3.237334 4.807224 2.145371 3.763583 1.034723 5.845917 2.772076 7.075126 4.186161 2.410319 2.044004 5.590006 6.292578 3.098851 2.610717 5.355641 2.599414 7.555113 6.964819 7.887923 4.410714 4.702069 4.898160 4.188908 0.000000 C6H14N4O2 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 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s1s5;s2s6s11;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8431841 0.2889943 0.2798038 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= 5050 NPrTT= 25494 LenC2= 4436 LenP2D= 14681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.19D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.350637824391 -605.430775455185 -0.080137630794 -605.583190358308 -0.152414903123 -604.857840874011 0.725349484297 -605.620740487208 -0.762899613198 -605.682115616075 -0.061375128867 -605.686641934500 -0.004526318425 -605.686870051932 -0.000228117431 -605.686875608966 -0.000005557034 -605.686870364824 0.000005244142 -605.686870465448 -0.000000100624 -605.686870498755 -0.000000033307 -605.686870511690 -0.000000012935 -605.686870524255 -0.000000012565 -605.686870524524 -0.000000000269 -605.686870524524 0.000000000000 -605.686870524520 0.000000000004 -605.686870525 17 6.028751875852e+02 -2.816211111775e+03 9.073757569902e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453475. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.55D+02 5.98D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 6.67D+01 2.54D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 5.23D-01 9.72D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 1.54D-04 2.23D-03. 39 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.56D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 2.87D-12 2.01D-07. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 3.98D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.660 -7.786 94.470 0.000 0.000 73.350 192.808 -28.264 203.870 0.000 0.002 112.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.900S Thu May 4 14:34:09 2017 -18.74465 -18.74465 -14.05520 -14.05520 -14.02841 -14.02841 -10.00689 -10.00685 -9.93459 -9.93459 -9.89617 -9.89617 -0.97229 -0.94599 -0.91265 -0.90185 -0.77249 -0.77084 -0.68068 -0.67239 -0.58413 -0.56610 -0.56232 -0.52932 -0.52176 -0.49747 -0.44928 -0.43731 -0.43452 -0.40576 -0.40353 -0.38321 -0.37924 -0.35196 -0.35123 -0.34200 -0.33399 -0.33292 -0.32028 -0.31862 -0.31840 -0.25211 -0.24162 -0.23025 -0.20318 -0.19408 -0.18447 -0.07467 0.03835 0.05149 0.06151 0.06959 0.08259 0.09759 0.09825 0.10623 0.11048 0.12627 0.13340 0.14330 0.14759 0.16313 0.16549 0.16902 0.18035 0.18066 0.18838 0.19393 0.19992 0.20449 0.24298 0.24912 0.25092 0.26429 0.26864 0.27033 0.28958 0.29323 0.29363 0.29794 0.29956 0.30691 0.32878 0.35003 0.38112 0.38775 0.39704 0.41747 0.43917 0.44108 0.47102 0.48127 0.48369 0.54754 0.55438 0.55501 0.59088 0.60362 0.60587 0.63851 0.67392 0.69861 0.74135 0.75035 0.76596 0.78111 0.80875 0.83049 0.83104 0.86068 0.88986 0.89643 0.91003 0.92188 0.94015 0.95122 0.95448 0.96163 1.02372 1.03422 1.05461 1.06196 1.07534 1.07713 1.08692 1.09834 1.09845 1.11853 1.22825 1.24433 1.34303 1.38112 1.45166 1.47307 1.63547 1.71102 22.31856 22.51171 22.51207 22.52641 22.61754 22.61813 31.42536 31.43410 31.47984 31.49680 41.53134 41.55481 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 25 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.247962 -0.247964 -0.242544 -0.242551 -0.362428 -0.362420 -0.326349 -0.326343 -0.681879 -0.681881 0.149457 0.149454 0.237610 0.186845 0.237608 0.186843 0.281087 0.281091 0.205005 0.243992 0.221378 0.205005 0.243992 0.221379 0.335786 0.335786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.247962 -0.247964 0.038543 0.038541 -0.026642 -0.026634 0.098106 0.098109 -0.011503 -0.011505 0.149457 0.149454 0.00000 2.68942390e-05 3.25247541e-05 3.57731523e-02 1.51660170e+02 -7.78580612e+00 9.44696273e+01 -7.97735644e-05 2.39753693e-04 7.33504704e+01 -4.7204 -3.4531 0.0007 0.0007 0.0010 11.3629 24.8164 31.0765 44.8255 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 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|A|A|A|A|A|A 24.7835 30.9322 44.7982 57.2804 68.2871 84.4928 94.7761 183.2271 231.4148 240.2522 247.7869 253.3774 271.7993 316.4291 336.9300 448.0606 457.4702 492.9790 522.2918 601.3696 646.6002 728.8987 734.1753 775.1294 795.8378 814.1172 827.4218 898.7245 905.8909 921.0208 1012.6781 1047.7791 1082.2436 1115.7041 1124.7058 1164.6330 1164.7256 1172.9837 1219.3936 1226.8161 1255.2558 1255.3375 1349.4990 1349.6616 1390.4369 1390.7036 1429.0151 1435.4519 1471.1198 1471.3922 1481.8520 1481.8801 1493.8747 1495.6336 1519.5152 1526.2386 1645.7886 1653.9245 2881.9141 2881.9777 2984.6107 2984.6980 3038.5524 3038.6451 3080.2069 3080.2766 3102.2515 3102.2576 3355.0938 3355.3563 3416.7399 3416.7726 3.3887 4.3971 2.2469 1.8199 2.7582 4.6250 6.7947 3.9785 1.5906 1.1566 1.8583 3.7836 3.2979 4.8268 5.4122 2.9553 4.6262 8.8828 3.1527 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