Gaussian 09 GINC-KIMIK2081 CBGUSER 000004517 EM64L-G09RevD.01 14-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 160.08979999999997 -1 1 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30877.inp" -scrdir="/scratch/" chk=000004517.chk nprocshared=4 mem=3GB #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 000004517 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 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 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 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 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 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 R26 1 2 3 3 3 4 4 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 7 9 8 10 19 6 8 13 14 15 16 11 17 18 12 20 21 22 23 24 25 26 27 1.4277 1.2361 1.4943 1.4646 1.4641 1.4588 1.4559 1.0197 1.4742 1.5258 1.098 1.0975 1.0971 1.0954 1.5193 1.0968 1.0965 1.5193 1.0966 1.0963 1.0955 1.094 1.0954 1.0952 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 5 5 7 8 8 10 1 1 3 2 3 3 3 8 8 13 4 4 4 7 7 15 3 3 3 11 11 17 4 4 4 12 12 20 9 9 9 22 22 23 10 10 10 25 25 26 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 7 9 9 10 19 19 3 6 6 5 8 13 14 13 14 14 7 15 16 15 16 16 11 17 18 17 18 18 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 114.8407 117.1583 109.8879 110.8594 109.8424 109.7323 121.1087 117.784 121.1056 113.2002 110.1633 110.4358 109.7294 109.6334 109.2245 107.607 110.1615 109.593 108.2532 109.5261 111.0536 108.213 111.1823 111.0477 109.6668 108.8212 108.4016 107.6156 111.1883 110.494 110.1424 108.6758 108.4689 107.7774 111.3187 112.5394 109.6858 108.4938 107.4833 107.1076 111.1455 111.1997 110.2273 108.2379 107.9632 107.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 19 19 19 8 8 8 19 19 19 1 3 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 20 20 20 21 21 21 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 4 4 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 6 1 6 8 13 14 8 13 14 11 17 18 11 17 18 7 15 16 7 15 16 12 20 21 12 20 21 2 2 4 15 16 4 15 16 4 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 70.7154 -108.7895 -60.493 120.0021 46.9275 -74.3243 167.2145 -178.4563 60.2918 -58.1693 -46.5494 74.7728 -166.4186 -179.9963 -58.6741 60.1345 178.8773 -60.5503 57.2721 57.4364 178.0088 -64.1687 179.7028 -59.532 59.433 -58.7917 61.9735 -179.0615 -179.523 -0.0022 179.2455 58.6329 -60.8296 -59.025 -179.6376 60.8998 58.6546 -61.958 178.5794 -54.9643 67.0835 -173.7894 -177.5805 -55.5327 63.5944 65.6536 -172.2986 -53.1716 -59.85 60.8093 -179.5146 178.3207 -61.0199 58.6562 61.4047 -177.9359 -58.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4854 LenP2D= 16314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00498 0.00511 0.00574 0.00833 0.00883 0.00927 0.00943 0.01787 0.02755 0.03112 0.03658 0.04370 0.04459 0.04595 0.04737 0.05471 0.05612 0.05623 0.05634 0.05658 0.05707 0.05745 0.05838 0.09054 0.09122 0.09192 0.09254 0.11357 0.12423 0.12527 0.12725 0.12791 0.15477 0.15988 0.16001 0.16002 0.16069 0.16153 0.16920 0.17964 0.20213 0.21742 0.22089 0.22345 0.23831 0.24746 0.25615 0.26753 0.29407 0.30462 0.30672 0.31033 0.33600 0.33965 0.34001 0.34054 0.34084 0.34090 0.34097 0.34200 0.34215 0.34221 0.34244 0.34341 0.34364 0.34629 0.36337 0.37099 0.37708 0.40215 0.41004 0.44312 0.45382 0.68991 RFO step: Lambda=-2.99103103D-07. 1 2 3 0.00223741 0.00000251 0.00000000 0.00000144 0.00000090 0.00000090 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 R26 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 A43 A44 A45 A46 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 D51 D52 D53 D54 D55 D56 D57 2.55307 2.51914 2.90740 2.81320 2.81763 2.81984 2.79316 1.95227 2.60394 2.90564 2.11660 2.09368 2.08996 2.10167 2.90357 2.10800 2.09704 2.91044 2.11824 2.09528 2.08776 2.08526 2.09390 2.08830 2.09352 2.09113 1.86962 1.87213 1.95230 1.98270 1.91006 1.92332 2.03438 2.14280 2.10593 2.03931 1.93080 1.92443 1.89503 1.92347 1.91022 1.87888 1.91710 1.89509 1.97795 1.91004 1.90480 1.85723 1.93615 1.94191 1.85305 1.90934 1.92485 1.89767 1.93930 1.96779 1.88060 1.91021 1.91141 1.85172 1.92711 1.90813 1.93161 1.89319 1.90654 1.89659 1.92146 1.93524 1.93960 1.88335 1.90134 1.88134 1.29741 -1.85656 -0.80128 2.32794 1.34016 -0.79202 -2.84653 -2.89627 1.25473 -0.79978 -1.09006 1.03983 3.10170 -3.13530 -1.00542 1.05646 3.10658 -1.08852 0.97109 0.94893 3.03702 -1.18656 -3.11815 -0.96632 1.07108 -0.96775 1.18408 -3.06170 -3.09141 0.06335 -2.99050 1.21375 -0.81219 -0.85775 -2.93669 1.32056 1.20532 -0.87362 -2.89956 -0.95150 1.13003 -3.06469 -3.10027 -1.01874 1.06972 1.09652 -3.10514 -1.01667 -0.99692 1.08594 -3.10507 3.10178 -1.09855 0.99363 1.07864 -3.12169 -1.02951 0.00005 -0.00003 -0.00004 -0.00016 -0.00008 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00005 0.00008 -0.00003 0.00008 -0.00007 0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00015 0.00004 -0.00046 -0.00017 -0.00013 0.00002 0.00005 0.00008 -0.00033 0.00022 0.00004 -0.00002 0.00007 0.00006 0.00013 0.00019 0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00015 -0.00005 -0.00001 -0.00004 0.00035 -0.00004 0.00023 0.00016 -0.00010 -0.00003 -0.00010 0.00014 -0.00005 0.00029 -0.00035 0.00034 -0.00017 0.00010 0.00015 -0.00006 0.00016 -0.00004 0.00004 -0.00006 -0.00029 0.00019 -0.00013 0.00004 0.00019 0.00024 0.00001 -0.00037 -0.00025 0.00015 -0.00010 0.00018 0.00007 -0.00005 -0.00032 0.00014 -0.00014 -0.00040 0.00044 0.00027 -0.00024 -0.00013 0.00011 0.00002 0.00020 0.00004 0.00123 -0.00044 0.00080 -0.00087 -0.00184 -0.00195 -0.00197 -0.00154 -0.00165 -0.00168 0.00072 0.00096 0.00066 0.00019 0.00044 0.00013 -0.00007 -0.00007 0.00017 -0.00008 -0.00008 0.00016 -0.00090 -0.00073 -0.00077 -0.00093 -0.00076 -0.00080 0.00109 0.00287 0.00039 0.00038 0.00035 0.00065 0.00063 0.00060 0.00072 0.00071 0.00068 0.00051 -0.00009 0.00025 0.00038 -0.00021 0.00012 0.00067 0.00008 0.00041 0.00031 0.00010 0.00014 0.00015 -0.00006 -0.00002 0.00007 -0.00014 -0.00010 0.00022 -0.00026 0.00033 -0.00036 -0.00019 -0.00011 0.00001 -0.00004 0.00027 -0.00003 0.00004 0.00002 -0.00006 -0.00015 -0.00003 -0.00001 0.00007 0.00009 -0.00006 -0.00003 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00040 0.00015 0.00007 -0.00009 -0.00005 0.00006 -0.00006 0.00017 -0.00013 -0.00011 0.00002 0.00009 -0.00024 -0.00018 0.00028 0.00003 -0.00005 -0.00016 0.00008 0.00011 0.00001 0.00002 0.00023 0.00023 0.00005 -0.00005 -0.00035 -0.00013 -0.00003 -0.00010 0.00005 0.00001 0.00008 0.00000 -0.00020 -0.00004 0.00018 0.00001 0.00009 -0.00004 -0.00011 0.00000 0.00007 0.00000 0.00005 -0.00001 0.00015 -0.00153 0.00020 -0.00147 0.00001 0.00016 0.00022 -0.00001 0.00014 0.00020 -0.00023 0.00003 0.00003 0.00012 0.00038 0.00038 0.00005 0.00006 0.00002 0.00007 0.00008 0.00005 -0.00095 -0.00103 -0.00106 -0.00103 -0.00112 -0.00114 -0.00080 0.00099 0.00275 0.00291 0.00282 0.00276 0.00292 0.00283 0.00286 0.00302 0.00293 0.00104 0.00090 0.00094 0.00063 0.00049 0.00053 0.00103 0.00089 0.00093 -0.00013 -0.00020 -0.00017 0.00001 -0.00006 -0.00003 -0.00004 -0.00011 -0.00007 0.00007 -0.00022 -0.00013 -0.00053 -0.00032 -0.00009 0.00006 0.00004 -0.00006 0.00019 0.00007 0.00000 0.00001 -0.00010 0.00009 0.00018 0.00012 0.00013 -0.00008 0.00001 0.00004 -0.00001 -0.00014 -0.00003 0.00001 -0.00003 -0.00004 0.00012 0.00029 0.00007 -0.00015 0.00003 -0.00016 0.00031 -0.00019 0.00018 -0.00033 0.00043 -0.00041 -0.00008 0.00043 -0.00003 0.00010 -0.00020 0.00012 0.00005 -0.00029 0.00021 0.00010 0.00026 0.00024 0.00020 -0.00034 -0.00049 -0.00027 0.00005 -0.00005 0.00019 0.00015 -0.00005 -0.00052 0.00010 0.00005 -0.00039 0.00053 0.00023 -0.00035 -0.00013 0.00018 0.00002 0.00026 0.00003 0.00138 -0.00197 0.00100 -0.00235 -0.00183 -0.00179 -0.00175 -0.00155 -0.00151 -0.00148 0.00048 0.00099 0.00069 0.00031 0.00081 0.00051 -0.00003 -0.00002 0.00019 0.00000 0.00000 0.00021 -0.00184 -0.00176 -0.00183 -0.00196 -0.00188 -0.00195 0.00029 0.00386 0.00315 0.00329 0.00317 0.00341 0.00355 0.00343 0.00358 0.00373 0.00361 0.00155 0.00081 0.00119 0.00101 0.00028 0.00066 0.00170 0.00097 0.00134 0.00018 -0.00010 -0.00003 0.00017 -0.00011 -0.00004 0.00004 -0.00024 -0.00017 2.55313 2.51892 2.90727 2.81267 2.81731 2.81975 2.79322 1.95231 2.60388 2.90583 2.11668 2.09369 2.08997 2.10158 2.90366 2.10818 2.09716 2.91057 2.11816 2.09530 2.08780 2.08525 2.09376 2.08827 2.09353 2.09109 1.86958 1.87225 1.95259 1.98277 1.90991 1.92335 2.03422 2.14311 2.10574 2.03949 1.93047 1.92486 1.89462 1.92339 1.91066 1.87885 1.91720 1.89490 1.97807 1.91009 1.90451 1.85744 1.93625 1.94217 1.85329 1.90953 1.92451 1.89717 1.93903 1.96785 1.88055 1.91040 1.91156 1.85166 1.92660 1.90823 1.93165 1.89280 1.90707 1.89682 1.92111 1.93512 1.93978 1.88338 1.90159 1.88137 1.29878 -1.85853 -0.80028 2.32559 1.33834 -0.79381 -2.84829 -2.89782 1.25322 -0.80126 -1.08957 1.04082 3.10239 -3.13500 -1.00461 1.05696 3.10655 -1.08854 0.97128 0.94893 3.03702 -1.18635 -3.11999 -0.96809 1.06925 -0.96971 1.18220 -3.06365 -3.09112 0.06721 -2.98735 1.21704 -0.80902 -0.85434 -2.93314 1.32399 1.20890 -0.86989 -2.89595 -0.94995 1.13084 -3.06350 -3.09926 -1.01846 1.07038 1.09822 -3.10417 -1.01533 -0.99674 1.08584 -3.10510 3.10194 -1.09866 0.99359 1.07868 -3.12193 -1.02968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000029 0.007004 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.477302e-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 R24 R25 R26 1 2 3 3 3 4 4 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 7 9 8 10 19 6 8 13 14 15 16 11 17 18 12 20 21 22 23 24 25 26 27 1.351 1.3331 1.5385 1.4887 1.491 1.4922 1.4781 1.0331 1.3779 1.5376 1.1201 1.1079 1.106 1.1122 1.5365 1.1155 1.1097 1.5401 1.1209 1.1088 1.1048 1.1035 1.108 1.1051 1.1078 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 A44 A45 A46 5 5 7 8 8 10 1 1 3 2 3 3 3 8 8 13 4 4 4 7 7 15 3 3 3 11 11 17 4 4 4 12 12 20 9 9 9 22 22 23 10 10 10 25 25 26 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 7 9 9 10 19 19 3 6 6 5 8 13 14 13 14 14 7 15 16 15 16 16 11 17 18 17 18 18 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.1213 107.2652 111.8588 113.6002 109.4384 110.1982 116.5616 122.7737 120.6607 116.8439 110.6264 110.2619 108.5772 110.2067 109.4477 107.6517 109.8415 108.5807 113.3279 109.437 109.1372 106.4117 110.9329 111.2631 106.1721 109.397 110.2857 108.7282 111.114 112.7462 107.7506 109.447 109.5157 106.0955 110.4156 109.3277 110.6728 108.4719 109.2367 108.6663 110.0915 110.8813 111.1309 107.9082 108.9385 107.793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 19 19 19 8 8 8 19 19 19 1 3 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 20 20 20 21 21 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 4 4 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 6 1 6 8 13 14 8 13 14 11 17 18 11 17 18 7 15 16 7 15 16 12 20 21 12 20 21 2 2 4 15 16 4 15 16 4 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 74.3359 -106.3733 -45.9098 133.381 76.7855 -45.3796 -163.0944 -165.9439 71.8909 -45.8239 -62.4556 59.5777 177.7146 -179.6395 -57.6063 60.5306 177.9939 -62.3676 55.6393 54.3698 174.0083 -67.9848 -178.657 -55.3663 61.3682 -55.4479 67.8428 -175.4227 -177.1249 3.6296 -171.3428 69.5428 -46.535 -49.1453 -168.2597 75.6625 69.0597 -50.0548 -166.1325 -54.5168 64.7458 -175.5939 -177.6323 -58.3696 61.2906 62.8262 -177.9112 -58.2509 -57.119 62.2199 -177.9072 177.7188 -62.9422 56.9307 61.8015 -178.8595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557423 0.000000 2.544750 2.736925 0.000000 4.751060 4.880508 3.734877 0.000000 1.427662 2.266476 1.494334 4.230351 0.000000 2.484701 1.236057 2.585071 4.854236 1.474230 0.000000 3.208476 3.669445 1.464620 2.447580 2.493395 3.561535 0.000000 3.589440 3.477713 2.452301 1.458834 2.844845 3.430270 1.525801 0.000000 3.167638 3.825924 1.464087 4.844564 2.524650 3.672298 2.397412 3.752677 0.000000 5.554037 5.340794 4.852084 1.455879 5.056598 5.351041 3.750259 2.400064 6.109463 0.000000 3.501892 3.839257 2.461574 6.161347 2.906511 3.681102 3.756681 4.913619 1.519305 7.313499 0.000000 6.863546 6.843427 6.160822 2.454958 6.474897 6.858371 4.901811 3.755032 7.298923 1.519311 8.605302 0.000000 3.091052 4.521278 2.115084 2.689837 2.876258 4.164944 1.097958 2.158556 2.655925 4.039394 4.067977 5.017011 0.000000 4.237695 4.234483 2.105941 2.680471 3.421190 4.380024 1.097534 2.153010 2.627965 4.042116 4.044696 5.013921 1.771755 0.000000 4.146270 2.946983 2.688255 2.098868 3.098133 3.267856 2.156552 1.097107 4.038664 2.652567 5.025525 4.058553 3.064493 2.493110 0.000000 2.992198 3.369652 2.727945 2.080633 2.516628 2.999746 2.174558 1.095366 4.090891 2.605109 5.081957 4.021451 2.514377 3.072232 1.776141 0.000000 3.074732 4.664872 2.121338 4.997591 2.924521 4.281472 2.651539 4.077603 1.096836 6.322155 2.141628 7.406739 2.435331 2.975198 4.610750 4.314071 0.000000 4.210403 4.351221 2.103939 4.967494 3.439376 4.456922 2.642345 4.045486 1.096538 6.289832 2.136001 7.374609 3.013634 2.394708 4.217492 4.627974 1.770142 0.000000 4.669613 5.495974 3.990872 1.019685 4.437945 5.275403 2.631624 2.043968 4.942733 2.040044 6.322205 2.652940 2.435520 2.957102 2.948058 2.397217 4.868301 5.130513 0.000000 5.187035 5.280564 4.999015 2.107109 4.882121 5.092696 4.062569 2.656969 6.319896 1.096564 7.423664 2.139561 4.241107 4.602678 3.019653 2.384108 6.471752 6.676926 2.412459 0.000000 5.938402 5.023034 4.995924 2.102526 5.216286 5.257063 4.068348 2.650754 6.313167 1.096278 7.412466 2.136683 4.605421 4.258039 2.428613 2.958719 6.701101 6.429049 2.949273 1.771539 0.000000 4.019894 3.320964 2.700263 6.347216 3.110913 3.468026 4.068167 5.029688 2.172234 7.392764 1.095496 8.741501 4.624149 4.273578 4.900623 5.246158 3.065268 2.524490 6.672739 7.539957 7.329011 0.000000 2.940199 3.881863 2.810647 6.462364 2.687530 3.416866 4.148123 5.163414 2.186141 7.530347 1.093955 8.866394 4.324231 4.671521 5.360023 5.098210 2.483335 3.067138 6.552841 7.481095 7.686524 1.776832 0.000000 4.404262 4.890391 3.401506 6.985963 3.963392 4.769020 4.542721 5.829364 2.151593 8.215627 1.095375 9.440445 4.741603 4.670914 5.973017 6.066137 2.493273 2.419205 7.085931 8.379380 8.343469 1.766627 1.761130 0.000000 7.429805 7.181178 6.376029 2.729412 6.913373 7.337937 5.060144 4.083124 7.412441 2.169850 8.766329 1.095195 5.246164 4.930929 4.272653 4.597549 7.565748 7.324874 3.021463 3.062095 2.494607 8.867346 9.153486 9.535603 0.000000 6.848479 7.367956 6.384532 2.737600 6.669721 7.225119 5.061774 4.091982 7.424970 2.170519 8.782407 1.095186 4.935635 5.238358 4.638694 4.254068 7.370127 7.550653 2.504941 2.496168 3.060296 9.048962 8.987755 9.574036 1.774725 0.000000 7.561915 7.356941 7.000761 3.400360 7.177587 7.390937 5.830167 4.552240 8.217933 2.157979 9.461201 1.094736 5.993833 5.993297 4.723021 4.680550 8.367202 8.332089 3.655120 2.466158 2.460299 9.537797 9.676518 10.342454 1.771279 1.771061 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.56779 -18.52785 -13.89756 -13.89110 -13.85974 -13.85672 -9.80958 -9.79112 -9.78109 -9.77874 -9.77475 -9.74603 -0.85383 -0.73990 -0.71881 -0.65925 -0.58479 -0.54986 -0.52187 -0.48952 -0.44434 -0.42218 -0.41460 -0.33530 -0.32063 -0.31020 -0.28670 -0.28437 -0.27515 -0.26073 -0.24461 -0.22677 -0.22342 -0.21233 -0.20507 -0.19602 -0.18994 -0.18768 -0.18424 -0.16484 -0.16069 -0.13406 -0.08642 -0.05193 -0.02922 -0.00068 0.02105 0.05170 0.12525 0.17652 0.19073 0.20033 0.21051 0.22360 0.23425 0.24064 0.24958 0.26284 0.26827 0.28227 0.28570 0.29378 0.29825 0.30055 0.30368 0.31296 0.31538 0.32470 0.32850 0.33958 0.34844 0.35612 0.36281 0.36993 0.37089 0.38321 0.40396 0.40931 0.41543 0.42506 0.43697 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4.934862 5.025585 3.100174 2.547862 6.684474 7.554617 7.442246 0.000000 2.730893 3.866066 2.777182 6.489330 2.569092 3.229858 4.147922 5.200022 2.168132 7.632548 1.103471 8.925505 4.360057 4.616521 5.492047 5.034250 2.490994 3.092220 6.500314 7.595760 7.857669 1.791856 0.000000 4.061971 5.188631 3.456372 7.118601 3.930487 4.791072 4.648138 5.907803 2.188760 8.380899 1.108043 9.607683 4.953421 4.695681 6.039551 6.051033 2.532856 2.523846 7.205562 8.560047 8.500316 1.804158 1.796683 0.000000 7.457787 7.194415 6.461932 2.727233 7.000560 7.381976 5.077267 4.139543 7.495681 2.182329 8.881181 1.105080 5.123052 5.046241 4.354591 4.740799 7.601154 7.367130 2.979446 3.105493 2.527665 9.000263 9.184640 9.669161 0.000000 6.842390 6.889097 6.423665 2.780383 6.567546 6.852844 5.108024 4.167728 7.544840 2.194461 8.872698 1.107843 4.876061 5.413878 4.733585 4.423571 7.510808 7.672445 2.527753 2.553635 3.105086 9.099077 8.963578 9.722467 1.789250 0.000000 7.947492 7.195547 7.140596 3.452450 7.406215 7.472531 5.923538 4.672089 8.381896 2.196662 9.631798 1.106577 5.997132 6.159548 4.865488 4.899144 8.558674 8.412275 3.702075 2.517636 2.525788 9.663126 9.794965 10.537603 1.799855 1.789149 0.000000 1.5551837 0.4082374 0.3733652 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4835 LenP2D= 16256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -605.762972959713 -605.766758682297 -0.003785722584 -605.622637368571 0.144121313726 -604.440064905178 1.182572463393 -604.440075495155 -0.000010589977 -600.468179309708 3.971896185447 -603.621644171057 -3.153464861349 -605.575000744684 -1.953356573628 -605.363510898688 0.211489845996 -606.126702857154 -0.763191958465 -605.975138322744 0.151564534410 -606.092392955537 -0.117254632793 -606.159440383576 -0.067047428039 -606.178161538055 -0.018721154478 -606.180954141557 -0.002792603502 -606.181006109188 -0.000051967630 -606.181016656251 -0.000010547064 -606.181016940033 -0.000000283781 -606.181016966657 -0.000000026625 -606.181016978187 -0.000000011530 -606.181016978869 -0.000000000682 -606.181016978924 -0.000000000054 -606.181016978918 0.000000000006 -606.181016979 23 6.039579039315e+02 -2.924019640362e+03 9.684236172469e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44136071e+00 2.00220580e+00 5.37860703e-01 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 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 1 -0.006069144 0.009613084 0.035392850 -0.009135882 -0.014433395 0.087667118 -0.001587831 -0.008156167 0.009097575 -0.009642062 0.008880763 0.015077547 0.009253265 -0.004663041 -0.041306853 0.005108569 0.030985748 -0.072540978 -0.000886079 -0.020266344 -0.002869360 0.004511688 0.004162960 0.000616315 0.012401147 -0.017297710 -0.006428243 -0.009098184 0.006052393 -0.000104892 0.010315914 0.001698618 0.001963924 -0.006173004 -0.000614086 0.001294880 -0.003923905 0.007933933 -0.013767984 0.000317854 0.003334422 0.006423765 0.002023137 -0.002026818 0.004037893 0.011697270 -0.008724339 -0.005700601 -0.000554766 0.008888378 -0.012256104 -0.006640564 0.003490480 0.007426852 -0.000984834 0.007137502 -0.007932263 0.001168932 -0.014565375 -0.008339216 0.004322188 -0.003064497 0.005622315 -0.002140375 -0.004747025 0.004318558 -0.003142371 -0.005020822 -0.005268583 0.006471512 0.007668478 0.000781609 0.000252293 0.004743486 0.004416685 -0.001261972 0.004365362 -0.006685727 -0.006602793 -0.005375987 -0.000937085 0.087667118 0.016092578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.206461427958 -606.206885433198 -0.000424005240 -606.206815871018 0.000069562180 -606.206890208741 -0.000074337724 -606.206893664608 -0.000003455867 -606.206894631173 -0.000000966564 -606.206989355539 -0.000094724366 -606.206989434133 -0.000000078594 -606.206989223292 0.000000210842 -606.206989436999 -0.000000213707 -606.206989471046 -0.000000034047 -606.206989472691 -0.000000001645 -606.206989472743 -0.000000000052 -606.206989472767 -0.000000000024 -606.206989472754 0.000000000013 -606.206989473 15 6.034311645857e+02 -2.917695755613e+03 9.654984508442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.552522 -18.549366 -13.926073 -13.883499 -13.864893 -13.864253 -9.816448 -9.797188 -9.783521 -9.783401 -9.780595 -9.751978 -0.823240 -0.750251 -0.704999 -0.673426 -0.578548 -0.558798 -0.542551 -0.494908 -0.441654 -0.419452 -0.412217 -0.330721 -0.315403 -0.304150 -0.284052 -0.278909 -0.270214 -0.255090 -0.240970 -0.226661 -0.221632 -0.216102 -0.207921 -0.199720 -0.194053 -0.187489 -0.177546 -0.164995 -0.162439 -0.107292 -0.090473 -0.054081 -0.045569 -0.019047 0.023274 0.033728 0.127471 0.178132 0.191052 0.199443 0.206065 0.222224 0.231006 0.235765 0.241520 0.255479 0.263862 0.275740 0.277422 0.286034 0.288946 0.292747 0.297948 0.304325 0.309485 0.313019 0.324680 0.326212 0.341783 0.354937 0.362115 0.366171 0.367128 0.394743 0.399977 0.407962 0.414569 0.426038 0.434181 0.444163 0.451676 0.474414 0.483680 0.492408 0.509433 0.532324 0.560407 0.575710 0.600621 0.618190 0.623818 0.639162 0.663762 0.711155 0.716025 0.738405 0.764434 0.776446 0.806057 0.830493 0.842623 0.880486 0.900719 0.914325 0.934394 0.966442 0.969879 0.979395 0.996104 1.005975 1.047916 1.063193 1.083642 1.096397 1.100802 1.122636 1.151123 1.166636 1.173149 1.181442 1.204562 1.218374 1.232424 1.254219 1.260476 1.296828 1.328889 1.345906 1.402507 1.427676 1.468213 1.540917 1.641545 1.729334 1.759045 1.843077 22.616460 22.674951 22.705876 22.724530 22.769982 22.790131 31.458137 31.599776 31.628247 31.697765 41.671553 41.724381 29.120741 29.120152 22.048406 22.050337 22.048969 22.049441 15.959901 15.957379 15.957471 15.958731 15.958089 15.957078 2.255569 2.536394 1.740942 1.997376 1.423116 2.448719 1.588071 1.601104 1.398192 1.571556 1.441094 1.541096 1.156041 1.200819 1.155954 1.227047 1.521030 1.028436 1.815408 1.259844 1.541462 1.610040 1.678982 1.300691 1.337102 1.374435 1.244176 1.133263 1.549595 2.030715 2.058148 1.627375 1.963422 2.234432 2.475960 2.461279 2.515540 1.142420 1.112225 2.767206 1.167564 1.275586 1.166134 1.149868 1.146627 1.074210 0.985487 1.686430 1.347403 1.259902 2.135955 1.543876 1.070304 1.079590 1.390037 1.459586 1.319708 1.558034 1.405053 1.451217 1.475316 1.751517 1.347841 1.575654 1.301117 2.419695 1.618630 2.067993 1.657121 1.863153 1.988106 2.558823 1.743439 1.970678 2.109322 2.886354 1.486361 2.540709 2.551546 2.249012 2.311558 2.136798 2.550223 2.055291 2.120118 2.557804 2.282138 2.068606 2.309879 2.334196 2.506199 2.440751 2.446831 2.539005 2.675190 2.575051 2.856746 2.654830 2.659537 2.661052 2.928789 2.881231 2.844878 2.834235 2.763939 2.887168 2.572733 2.617404 2.656996 2.850283 2.740831 2.602037 2.644523 2.673652 2.744386 2.680291 2.743795 2.642512 2.813885 3.042310 3.276780 3.637553 3.900472 4.056650 4.729657 5.181584 57.405456 57.407887 57.409627 57.384464 57.380939 57.382955 80.106639 80.045568 80.072256 80.070455 105.852647 105.844806 6.034311645857D+02 PT1775.800S 2017-04-14T20:00:27.000+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 25 26 27 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 H -0.492754 -0.337651 -0.030539 -0.267323 -0.080471 -0.036824 -0.363991 -0.418717 -0.304839 -0.324113 -0.722489 -0.708961 0.169124 0.201460 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1.13269 0.85910 0.97379 0.93396 1.09484 1.24457 0.96401 0.44623 0.48529 0.28803 1.15974 0.83040 0.85828 0.82006 0.88991 0.93994 1.06784 0.04437 0.15259 0.28884 1.15942 0.83094 0.83758 0.76990 0.91377 1.10149 1.01036 0.11376 0.36846 0.18875 1.15980 0.83049 0.88830 0.64905 1.10291 0.89231 0.88276 0.37579 0.09906 0.14689 1.16043 0.82975 0.94437 0.85091 0.87912 0.84139 0.98084 0.28199 0.16033 0.12619 1.17435 0.81412 0.73386 0.62195 0.80262 0.88512 0.93657 0.04166 0.13825 0.20119 1.17434 0.81419 0.73422 0.62316 0.78384 0.91414 0.92763 0.03375 0.15015 0.24223 1.17436 0.81421 0.73597 0.59735 0.83753 0.84077 0.93947 0.04695 0.14739 0.17280 1.17435 0.81433 0.73316 0.59580 0.82590 0.86630 0.92727 0.02669 0.13677 0.20887 1.17426 0.81433 0.72636 0.68026 0.86504 0.90668 0.93232 0.14955 0.19163 0.26778 1.17427 0.81433 0.72617 0.67730 0.88066 0.91064 0.90678 0.16801 0.22153 0.22041 0.50811 0.30254 0.51584 0.29501 0.51615 0.27999 0.50792 0.24437 0.50828 0.29270 0.51642 0.31400 0.50762 0.26340 0.51239 0.30699 0.51680 0.28633 0.50926 0.27360 0.50637 0.23041 0.51218 0.32405 0.50958 0.26909 0.51118 0.28914 0.51124 0.29551 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 27 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 H -0.440036 -0.422504 -0.051985 -0.294442 -0.027359 -0.055329 -0.349690 -0.397664 -0.306787 -0.309446 -0.708194 -0.700111 0.189346 0.189149 0.203866 0.247715 0.199019 0.169584 0.228983 0.180626 0.196866 0.217140 0.263228 0.163776 0.221325 0.199677 0.193245 -1.00000 -2.36173929e+00 1.76517145e+00 1.00491398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0029 4.4866 2.5542 7.9176 -93.2621 -91.9325 -88.3820 9.8181 8.9945 1.0780 -2.0699 -0.7403 2.8102 9.8181 8.9945 1.0780 20.6994 6.1060 42.7373 -7.4627 -15.0617 15.1804 -21.0032 -5.9522 4.2337 5.1544 -3483.6384 -744.1233 -400.7290 -44.7098 49.7827 -33.6402 -15.2659 78.6324 -23.7109 -696.5848 -640.0730 -177.5807 -18.3046 14.3685 -28.4044 0 -606.2069895 3.917E-9 4.741E-5 -1.5389113,-0.5504026,2.0893139,7.2995035,6.6871822,0.801477 C01 [X(C6H15N4O2)] -2.4768914 1.931985 0.8191049 @ 0.000010714 0.000075656 -0.000023527 -0.000037054 -0.000021500 -0.000062262 -0.000014512 0.000137822 0.000020274 0.000008368 0.000002292 -0.000001015 -0.000109523 -0.000083135 -0.000036572 0.000054821 0.000040938 0.000130620 0.000131990 -0.000044291 -0.000036371 -0.000026409 -0.000068705 -0.000009478 -0.000085699 -0.000173889 0.000006347 0.000009172 -0.000043518 0.000014428 0.000094382 0.000083818 0.000004848 -0.000063287 0.000018207 0.000003912 -0.000027833 0.000022350 -0.000001610 0.000047510 -0.000010474 0.000022027 -0.000027493 0.000019892 0.000002146 0.000011970 0.000031905 -0.000002445 -0.000014523 0.000051257 -0.000013860 0.000026555 0.000045069 0.000009910 0.000024767 -0.000011787 -0.000007872 -0.000002850 0.000021106 0.000001675 0.000018174 -0.000015555 -0.000003307 -0.000045049 -0.000045001 -0.000016528 0.000003040 -0.000022852 0.000021627 -0.000030947 -0.000013459 -0.000009201 0.000028880 -0.000001918 0.000003136 0.000007615 0.000002853 -0.000002193 0.000007223 0.000002918 -0.000014709 160.08979999999997 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000004517 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H15N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 -1 1 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21886.inp" -scrdir="/scratch/" chk=000004517-Freq.chk nprocshared=4 mem=3GB #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 000004517 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 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 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 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 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 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| 0.000232 0.000059 0.025025 0.008107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.5591265785 150 348 150 48 48 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 27 27 27 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 0 160.08979999999997 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571396 0.000000 2.459934 2.768875 0.000000 4.847711 4.660395 3.791447 0.000000 1.351025 2.309710 1.538531 4.284527 0.000000 2.395723 1.333072 2.535354 4.738832 1.377945 0.000000 3.035974 3.587120 1.488679 2.479593 2.435528 3.399913 0.000000 3.922918 3.288925 2.488589 1.492196 3.071158 3.473638 1.537598 0.000000 2.788627 3.989035 1.491026 4.945523 2.439657 3.599051 2.468232 3.812344 0.000000 5.967091 5.142850 4.965172 1.478077 5.300793 5.427375 3.825221 2.485434 6.250300 0.000000 3.279141 4.086571 2.494194 6.258131 2.915658 3.717869 3.829367 4.970628 1.536502 7.454040 0.000000 7.057787 6.636795 6.259612 2.489338 6.582942 6.807402 4.964370 3.844535 7.431811 1.540139 8.739906 0.000000 2.639919 4.182861 2.150716 2.655997 2.553860 3.662380 1.120057 2.192820 2.833431 4.058303 4.217843 4.976528 0.000000 3.913848 4.450832 2.120042 2.799247 3.388926 4.396632 1.107929 2.173959 2.595567 4.174592 4.055032 5.171212 1.798506 0.000000 4.710179 3.351798 2.813943 2.121676 3.666768 3.907466 2.172353 1.105960 4.078849 2.748132 5.115519 4.167359 3.097541 2.439960 0.000000 3.597684 2.522898 2.630503 2.185840 2.660514 2.684345 2.173090 1.112159 4.094424 2.772807 5.020463 4.203162 2.627109 3.079703 1.776256 0.000000 2.473666 4.678644 2.161915 5.124183 2.687991 4.014567 2.729902 4.211663 1.115507 6.514295 2.177994 7.550197 2.640146 2.882336 4.703174 4.496095 0.000000 3.826499 4.639108 2.091962 5.012475 3.393612 4.484990 2.671903 3.984427 1.109708 6.329587 2.185083 7.454902 3.213329 2.327694 4.046858 4.511472 1.808515 0.000000 4.513780 4.995114 3.979639 1.033097 4.231970 4.799400 2.637981 2.078461 5.032320 2.075199 6.379707 2.670996 2.360809 3.081956 2.978015 2.535388 4.991866 5.227132 0.000000 5.819892 4.745552 5.104194 2.173106 5.137996 5.018088 4.176392 2.761557 6.497137 1.120923 7.563237 2.185873 4.357572 4.761788 3.115910 2.579303 6.770244 6.742711 2.529288 0.000000 6.528828 5.193846 5.155120 2.100806 5.683225 5.727479 4.136822 2.725091 6.439394 1.108776 7.575795 2.177695 4.624293 4.335883 2.519862 3.101631 6.865151 6.392671 2.969419 1.781849 0.000000 3.976070 3.760498 2.713390 6.402559 3.266704 3.744525 4.115643 5.010629 2.183046 7.469178 1.104796 8.844881 4.736511 4.314321 4.934862 5.025585 3.100174 2.547863 6.684474 7.554617 7.442246 0.000000 2.730893 3.866066 2.777182 6.489329 2.569092 3.229858 4.147922 5.200022 2.168132 7.632548 1.103470 8.925505 4.360057 4.616521 5.492046 5.034249 2.490994 3.092220 6.500314 7.595760 7.857668 1.791855 0.000000 4.061972 5.188632 3.456373 7.118602 3.930488 4.791072 4.648138 5.907803 2.188761 8.380899 1.108043 9.607683 4.953421 4.695682 6.039552 6.051033 2.532856 2.523847 7.205563 8.560048 8.500316 1.804158 1.796683 0.000000 7.457787 7.194415 6.461931 2.727234 7.000560 7.381977 5.077267 4.139543 7.495681 2.182329 8.881182 1.105080 5.123053 5.046241 4.354592 4.740800 7.601154 7.367130 2.979445 3.105494 2.527666 9.000263 9.184640 9.669162 0.000000 6.842391 6.889097 6.423664 2.780383 6.567547 6.852845 5.108024 4.167728 7.544840 2.194461 8.872699 1.107843 4.876061 5.413878 4.733586 4.423572 7.510809 7.672445 2.527753 2.553634 3.105086 9.099077 8.963578 9.722468 1.789250 0.000000 7.947491 7.195546 7.140596 3.452450 7.406215 7.472531 5.923538 4.672089 8.381895 2.196662 9.631798 1.106576 5.997132 6.159547 4.865488 4.899144 8.558673 8.412274 3.702074 2.517636 2.525788 9.663125 9.794964 10.537603 1.799855 1.789149 0.000000 C6H15N4O2(1-) 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 0 160.08979999999997 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,3,5,2,1/CRV:8.2,11.1,12.1/rA:27O1O1NNNN2CCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s5;s3;s4s7;s3;s4;s9;s10;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5551834 0.4082373 0.3733652 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= 5253 NPrTT= 26403 LenC2= 4835 LenP2D= 16256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -605.781076153185 -605.786681019475 -0.005604866290 -605.551456327921 0.235224691554 -604.862618648445 0.688837679475 -604.862654856975 -0.000036208529 -601.855143066190 3.007511790784 -604.055079042281 -2.199935976091 -604.370003614066 -0.314924571784 -606.043697275249 -1.673693661183 -606.134984758463 -0.091287483214 -606.189829560627 -0.054844802164 -606.198516061289 -0.008686500662 -606.206611819950 -0.008095758662 -606.206936005684 -0.000324185733 -606.206945569799 -0.000009564115 -606.206949518598 -0.000003948799 -606.206949994457 -0.000000475859 -606.206950044204 -0.000000049747 -606.206950049826 -0.000000005622 -606.206950050758 -0.000000000932 -606.206950050803 -0.000000000045 -606.206950050798 0.000000000005 -606.206950051 22 6.034313748348e+02 -2.917695948867e+03 9.654984974026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862852. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 3.16D+02 1.29D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 1.10D+02 2.95D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 9.41D-01 1.27D-01. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 4.84D-04 2.44D-03. 44 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 4.02D-08 2.98D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 4.10D-12 3.84D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 4.81D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.691 -6.255 112.306 4.057 -9.051 99.302 159.151 -25.554 261.897 34.571 -86.369 254.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.200S 2017-04-14T20:04:37.000+02:00 -18.55252 -18.54936 -13.92607 -13.88349 -13.86487 -13.86426 -9.81645 -9.79719 -9.78353 -9.78339 -9.78060 -9.75198 -0.82324 -0.75025 -0.70500 -0.67342 -0.57855 -0.55880 -0.54255 -0.49491 -0.44166 -0.41945 -0.41222 -0.33072 -0.31540 -0.30415 -0.28405 -0.27891 -0.27021 -0.25509 -0.24097 -0.22666 -0.22163 -0.21610 -0.20792 -0.19972 -0.19405 -0.18749 -0.17755 -0.16500 -0.16244 -0.10729 -0.09047 -0.05409 -0.04556 -0.01904 0.02328 0.03373 0.12747 0.17813 0.19105 0.19945 0.20606 0.22223 0.23101 0.23576 0.24152 0.25548 0.26386 0.27574 0.27742 0.28603 0.28895 0.29275 0.29795 0.30432 0.30948 0.31301 0.32468 0.32621 0.34178 0.35494 0.36211 0.36617 0.36712 0.39475 0.39997 0.40796 0.41456 0.42604 0.43418 0.44416 0.45168 0.47441 0.48368 0.49239 0.50945 0.53233 0.56040 0.57571 0.60063 0.61820 0.62382 0.63917 0.66381 0.71119 0.71602 0.73840 0.76444 0.77646 0.80608 0.83047 0.84261 0.88049 0.90072 0.91431 0.93437 0.96644 0.96987 0.97941 0.99612 1.00596 1.04792 1.06320 1.08364 1.09639 1.10080 1.12264 1.15112 1.16664 1.17315 1.18144 1.20456 1.21838 1.23242 1.25422 1.26048 1.29683 1.32889 1.34590 1.40251 1.42767 1.46821 1.54091 1.64155 1.72934 1.75909 1.84312 22.61646 22.67496 22.70587 22.72453 22.76999 22.79013 31.45814 31.59978 31.62824 31.69778 41.67156 41.72438 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 27 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 H -0.440078 -0.422516 -0.051896 -0.294396 -0.027414 -0.055314 -0.349785 -0.397749 -0.306609 -0.309409 -0.708276 -0.700117 0.189388 0.189154 0.203895 0.247742 0.198966 0.169554 0.228985 0.180607 0.196853 0.217148 0.263226 0.163791 0.221325 0.199676 0.193248 -1.00000 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 -0.440078 -0.422516 -0.051896 -0.065411 -0.027414 -0.055314 0.028757 0.053888 0.061911 0.068051 -0.064111 -0.085868 -1.00000 -2.38823270e+00 -2.15477351e+00 -4.38192216e-01 1.23690781e+02 -6.25549830e+00 1.12306078e+02 4.05714390e+00 -9.05050153e+00 9.93020439e+01 -11.1919 -3.3564 0.0002 0.0004 0.0006 4.4752 28.7915 40.4411 53.7682 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 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|A|A|A 28.3820 40.3931 53.6774 69.7766 88.5297 112.1166 129.8565 154.0489 186.6277 232.0444 247.2454 256.3515 266.7001 280.0322 312.9137 360.5853 413.1962 454.8573 478.5240 547.5354 584.0120 658.0460 719.2656 791.4261 803.7722 820.9319 859.1173 908.3102 928.3789 1010.6895 1022.9206 1037.3183 1069.6756 1090.1308 1106.5667 1120.6874 1132.4852 1141.4966 1161.2471 1174.9342 1210.7177 1218.2236 1255.7658 1267.2089 1278.9293 1296.9326 1334.2715 1361.0184 1371.9738 1378.0955 1396.3962 1438.4307 1441.9114 1454.8110 1457.6664 1467.8011 1478.6372 1481.7528 1487.8991 1496.8258 2844.8132 2857.4272 2902.7996 2950.3425 2967.4555 2971.8683 2986.0383 2988.5386 3001.0403 3037.3443 3058.5216 3067.3019 3077.7789 3095.7740 3388.5701 4.5930 3.5761 2.5969 2.3792 2.4894 3.6627 1.8764 4.4326 2.1976 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