Gaussian 09 GINC-KIMIK2125 CBGUSER 000071546 EM64L-G09RevD.01 8-Jun-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19105.inp" -scrdir="/scratch/" chk=000071546.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071546 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 20 9 25 5 12 18 5 6 13 14 15 7 8 9 16 10 17 11 11 19 21 22 23 24 1.4339 0.9726 1.3609 0.9727 1.4612 1.455 1.0196 1.5417 1.4912 1.0974 1.0966 1.0975 1.3949 1.3949 1.3949 1.0869 1.3947 1.0868 1.3948 1.3949 1.0861 1.0867 1.0948 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 5 5 12 1 1 1 5 5 6 3 3 3 4 4 14 4 4 7 6 6 9 6 6 10 2 2 7 8 8 11 9 9 10 3 3 3 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 25 12 18 18 5 6 13 6 13 13 4 14 15 14 15 15 7 8 8 9 16 16 10 17 17 7 11 11 11 19 19 10 21 21 22 23 24 23 24 24 107.2838 108.9013 110.7814 109.4902 109.3965 109.3195 109.0749 106.6801 112.2657 109.1667 110.1738 111.5766 107.7451 110.3226 109.9499 109.2882 107.8781 120.0128 119.9893 119.9979 119.9982 120.9426 119.0539 120.0076 120.9034 119.089 120.0142 119.9883 119.9975 119.9907 120.003 120.0063 120.0082 120.7218 119.27 111.3162 111.5964 109.4244 109.1091 107.4051 107.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 25 25 12 12 12 18 18 18 5 5 5 18 18 18 1 1 1 6 6 6 13 13 13 1 1 5 5 13 13 4 4 8 8 4 4 7 7 6 6 16 16 6 6 17 17 2 2 7 7 8 8 19 19 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 9 9 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 13 7 11 4 14 15 4 14 15 22 23 24 22 23 24 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 16 9 16 10 17 10 17 2 11 2 11 11 19 11 19 10 21 10 21 9 21 9 21 -55.3083 -178.4058 62.6116 -179.9947 -0.0183 178.9436 -60.2734 57.2584 58.2053 178.9883 -63.4798 61.0774 -61.0909 179.6371 -178.1287 59.703 -59.569 58.9683 -60.5181 -178.75 -179.8507 60.6629 -57.5691 -57.3821 -176.8684 64.8996 63.5804 -116.4038 -57.741 122.2749 -179.6375 0.3784 -179.9897 -0.84 -0.0055 179.1442 179.9896 -0.0128 0.0054 -179.997 179.9753 -0.0011 0.8095 -179.1668 0.0013 -179.9982 -179.9964 0.0041 -179.9686 0.0133 0.0078 179.9897 -0.0079 -179.99 179.9916 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4519 LenP2D= 15596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00262 0.00547 0.00953 0.01669 0.02002 0.02115 0.02155 0.02157 0.02157 0.02159 0.02164 0.02169 0.02182 0.02199 0.02511 0.05007 0.05339 0.05815 0.06156 0.07060 0.07654 0.07925 0.08874 0.12112 0.12717 0.15222 0.15807 0.15905 0.15999 0.16002 0.16028 0.16089 0.16144 0.16569 0.17981 0.20570 0.21953 0.22797 0.23146 0.23657 0.24790 0.24917 0.25958 0.33308 0.33619 0.33720 0.34125 0.34224 0.34287 0.34440 0.34970 0.35180 0.35192 0.35260 0.35988 0.37568 0.39814 0.41743 0.42462 0.42508 0.44458 0.46336 0.46506 0.46701 0.48490 0.51388 0.53029 0.53138 RFO step: Lambda=-8.93069600D-08. 1 2 0.00122866 0.00000097 0.00000058 0.00000013 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 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 2.75424 1.90803 2.66205 1.86985 2.80491 2.79578 1.94559 2.95260 2.87458 2.10820 2.08932 2.10178 2.66519 2.68346 2.66874 2.06465 2.66667 2.07255 2.67583 2.67086 2.07059 2.07509 2.08687 2.10457 2.08646 1.79670 1.93128 2.02316 1.94946 1.95288 1.87539 1.93522 1.91766 1.94390 1.89033 1.90075 1.88471 1.87834 1.99392 1.89230 1.92967 1.88205 2.09797 2.09164 2.09308 2.08753 2.09121 2.10413 2.09352 2.09651 2.09306 2.03608 2.13525 2.11186 2.10385 2.09536 2.08395 2.07648 2.10565 2.10101 1.90632 1.98994 1.91127 1.88242 1.88122 1.88959 -0.52093 -2.64901 1.53211 -3.11787 0.02202 -2.72465 -0.68519 1.40396 1.29386 -2.94986 -0.86071 1.06299 -1.04396 3.11939 -2.95717 1.21906 -0.90077 0.79340 -1.23700 2.98644 2.91606 0.88566 -1.17408 -1.27734 2.97545 0.91571 0.34910 -2.82651 -1.73841 1.36916 2.46117 -0.71444 3.10015 -0.06833 -0.00740 3.10731 -3.09781 0.05815 0.00986 -3.11736 3.13926 -0.00065 0.02476 -3.11515 -0.00426 -3.13832 3.12299 -0.01106 -3.13362 -0.00133 0.00620 3.13849 -0.00370 -3.13602 3.13040 -0.00192 0.00004 -0.00005 -0.00008 0.00000 -0.00005 -0.00001 0.00002 0.00003 0.00005 -0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00001 -0.00003 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00021 0.00015 0.00004 -0.00004 -0.00010 -0.00011 -0.00002 -0.00003 -0.00005 -0.00013 -0.00002 0.00004 0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00005 -0.00003 -0.00006 0.00007 0.00001 -0.00010 0.00011 -0.00018 -0.00035 0.00036 0.00017 0.00015 0.00009 -0.00005 -0.00006 -0.00010 -0.00002 -0.00005 0.00010 -0.00005 0.00005 0.00003 -0.00009 0.00005 -0.00001 -0.00004 0.00009 -0.00007 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00013 -0.00013 0.00010 -0.00001 0.00010 0.00004 -0.00010 -0.00013 0.00100 0.00143 0.00127 -0.00020 -0.00023 -0.00038 -0.00033 -0.00033 -0.00042 -0.00037 -0.00037 0.00026 0.00015 0.00025 0.00033 0.00022 0.00032 -0.00075 -0.00090 -0.00077 -0.00089 -0.00104 -0.00092 -0.00067 -0.00082 -0.00070 0.00106 0.00089 0.00135 0.00117 0.00102 0.00084 -0.00025 -0.00046 -0.00007 -0.00028 0.00021 0.00026 0.00003 0.00008 0.00004 0.00006 0.00025 0.00027 0.00003 0.00008 -0.00002 0.00003 0.00002 -0.00008 0.00000 -0.00011 -0.00005 0.00006 -0.00010 0.00001 0.00010 -0.00018 -0.00014 0.00002 -0.00007 0.00001 0.00006 0.00003 0.00013 -0.00005 0.00003 0.00012 -0.00002 -0.00001 -0.00002 0.00003 0.00007 0.00001 0.00007 -0.00005 0.00002 0.00002 0.00005 0.00008 0.00003 0.00002 0.00006 -0.00014 -0.00015 0.00005 0.00020 -0.00013 -0.00005 -0.00004 0.00006 -0.00003 0.00004 -0.00014 0.00020 -0.00013 0.00009 -0.00008 0.00002 -0.00008 0.00006 0.00000 -0.00013 0.00014 -0.00006 0.00006 0.00000 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00055 0.00055 0.00071 -0.00055 -0.00063 -0.00131 -0.00152 -0.00159 -0.00111 -0.00132 -0.00140 0.00028 0.00033 0.00028 -0.00001 0.00003 -0.00001 0.00006 0.00028 0.00040 0.00000 0.00022 0.00034 -0.00003 0.00019 0.00031 0.00059 0.00064 0.00045 0.00050 0.00043 0.00047 0.00007 0.00026 0.00002 0.00021 -0.00004 -0.00003 0.00000 0.00001 -0.00008 0.00000 -0.00027 -0.00019 -0.00005 -0.00009 -0.00006 -0.00010 0.00004 0.00016 -0.00005 0.00008 0.00007 -0.00005 0.00011 -0.00001 0.00031 -0.00003 -0.00010 -0.00002 -0.00017 -0.00010 0.00004 -0.00001 0.00009 -0.00017 0.00001 0.00016 0.00004 -0.00006 -0.00006 0.00004 0.00009 0.00002 0.00008 -0.00001 0.00000 0.00003 0.00003 0.00009 0.00006 0.00007 0.00003 -0.00020 -0.00008 0.00007 0.00011 -0.00002 -0.00023 -0.00040 0.00042 0.00014 0.00019 -0.00005 0.00015 -0.00020 -0.00001 -0.00010 -0.00003 0.00002 0.00001 0.00005 -0.00010 0.00005 -0.00001 0.00005 -0.00004 0.00008 -0.00001 -0.00006 -0.00003 -0.00001 0.00003 0.00004 0.00011 -0.00015 0.00007 0.00002 0.00012 0.00000 -0.00010 -0.00012 0.00155 0.00198 0.00198 -0.00075 -0.00085 -0.00169 -0.00185 -0.00192 -0.00153 -0.00169 -0.00176 0.00055 0.00048 0.00054 0.00032 0.00025 0.00031 -0.00069 -0.00062 -0.00038 -0.00089 -0.00082 -0.00058 -0.00070 -0.00063 -0.00039 0.00165 0.00152 0.00180 0.00167 0.00144 0.00131 -0.00018 -0.00020 -0.00005 -0.00007 0.00017 0.00022 0.00003 0.00009 -0.00004 0.00006 -0.00003 0.00008 -0.00002 -0.00001 -0.00008 -0.00006 0.00006 0.00008 -0.00005 -0.00003 0.00003 0.00001 0.00001 -0.00001 2.75455 1.90800 2.66195 1.86983 2.80475 2.79568 1.94564 2.95259 2.87467 2.10802 2.08933 2.10194 2.66523 2.68340 2.66869 2.06468 2.66675 2.07257 2.67592 2.67085 2.07059 2.07511 2.08690 2.10466 2.08651 1.79676 1.93131 2.02297 1.94939 1.95295 1.87550 1.93520 1.91743 1.94351 1.89074 1.90088 1.88490 1.87829 1.99406 1.89210 1.92967 1.88195 2.09793 2.09165 2.09309 2.08757 2.09111 2.10418 2.09351 2.09657 2.09302 2.03616 2.13523 2.11179 2.10383 2.09535 2.08398 2.07653 2.10576 2.10086 1.90639 1.98995 1.91140 1.88242 1.88112 1.88947 -0.51939 -2.64703 1.53409 -3.11862 0.02117 -2.72634 -0.68704 1.40203 1.29233 -2.95154 -0.86248 1.06354 -1.04348 3.11993 -2.95685 1.21931 -0.90046 0.79271 -1.23762 2.98607 2.91517 0.88484 -1.17466 -1.27803 2.97482 0.91532 0.35075 -2.82499 -1.73661 1.37083 2.46262 -0.71312 3.09997 -0.06853 -0.00745 3.10724 -3.09764 0.05837 0.00990 -3.11727 3.13922 -0.00059 0.02474 -3.11507 -0.00429 -3.13833 3.12291 -0.01113 -3.13356 -0.00125 0.00615 3.13846 -0.00367 -3.13601 3.13041 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.005027 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848889e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 20 9 25 5 12 18 5 6 13 14 15 7 8 9 16 10 17 11 11 19 21 22 23 24 1.4575 1.0097 1.4087 0.9895 1.4843 1.4795 1.0296 1.5624 1.5212 1.1156 1.1056 1.1122 1.4104 1.42 1.4122 1.0926 1.4111 1.0967 1.416 1.4134 1.0957 1.0981 1.1043 1.1137 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 9 5 5 12 1 1 1 5 5 6 3 3 3 4 4 14 4 4 7 6 6 9 6 6 10 2 2 7 8 8 11 9 9 10 3 3 3 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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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 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 20 20 20 25 25 12 12 12 18 18 18 5 5 5 18 18 18 1 1 1 6 6 6 13 13 13 1 1 5 5 13 13 4 4 8 8 4 4 7 7 6 6 16 16 6 6 17 17 2 2 7 7 8 8 19 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 9 9 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 13 7 11 4 14 15 4 14 15 22 23 24 22 23 24 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 16 9 16 10 17 10 17 2 11 2 11 11 19 11 19 10 21 10 21 9 21 9 -29.8473 -151.7772 87.7836 -178.6406 1.2618 -156.1112 -39.2583 80.4408 74.1328 -169.0143 -49.3152 60.9051 -59.8146 178.7281 -169.4332 69.8471 -51.6102 45.4585 -70.8748 171.1106 167.0781 50.7448 -67.2698 -73.1859 170.4807 52.4662 20.0018 -161.9471 -99.6037 78.4474 141.0148 -40.9341 177.6256 -3.915 -0.4239 178.0355 -177.4915 3.3319 0.5651 -178.6115 179.8665 -0.0373 1.4188 -178.485 -0.2444 -179.8123 178.9339 -0.634 -179.5432 -0.0762 0.355 179.8221 -0.212 -179.6805 179.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.201361 0.000000 2.881263 6.627281 0.000000 1.433854 4.886727 2.483716 0.000000 2.428094 5.254319 1.461161 1.541748 0.000000 2.382641 3.658514 3.806825 1.491160 2.518478 0.000000 2.983407 2.386823 4.422948 2.499991 3.056902 1.394859 0.000000 3.436814 4.150606 4.814574 2.499745 3.608803 1.394917 2.415991 0.000000 4.273042 1.360945 5.772360 3.781666 4.361929 2.415941 1.394855 2.789662 0.000000 4.601054 3.658413 6.077608 3.781483 4.764986 2.416010 2.789834 1.394745 2.416080 0.000000 4.938891 2.386500 6.481217 4.280773 5.070058 2.789613 2.415916 2.415783 1.394840 1.394893 0.000000 4.228360 7.295800 1.455003 3.778876 2.400135 4.918441 5.320736 5.942853 6.599578 7.110643 7.394471 0.000000 2.040478 5.764332 2.711627 1.097415 2.166170 2.134615 3.405785 2.573038 4.550329 3.965630 4.771596 4.060896 0.000000 2.689612 4.710812 2.077081 2.175608 1.096610 2.779917 2.783282 4.060067 4.064581 5.025775 5.027474 2.622209 3.074415 0.000000 3.371171 5.371736 2.110326 2.167816 1.097526 2.746190 3.331648 3.551773 4.441925 4.609314 4.980204 2.637846 2.522882 1.773720 0.000000 2.897286 2.613488 4.144911 2.723404 2.912215 2.164732 1.086904 3.407208 2.144642 3.876569 3.394404 4.905594 3.784792 2.288346 3.392705 0.000000 3.690907 5.237281 4.858205 2.722198 3.874764 2.164273 3.406866 1.086783 3.876348 2.144823 3.394478 6.042244 2.329342 4.561447 3.762069 4.315713 0.000000 3.183415 7.233278 1.019581 2.671358 2.041727 4.055814 4.930739 4.824073 6.244647 6.160714 6.768704 2.035172 2.466350 2.929631 2.421377 4.838553 4.638098 0.000000 5.491439 4.537240 6.921827 4.652239 5.667149 3.400289 3.875971 2.154073 3.400359 1.086137 2.154240 7.964557 4.641412 6.023793 5.422721 4.962691 2.466239 6.890252 0.000000 0.972578 6.088626 2.448393 1.957164 2.535141 3.217085 3.860833 4.226443 5.193761 5.470976 5.872566 3.799217 2.285159 2.894795 3.544756 3.654706 4.320279 2.683252 6.323841 0.000000 5.992627 2.641599 7.547009 5.367447 6.122230 3.876294 3.405570 3.395668 2.162262 2.146871 1.086744 8.414696 5.834916 6.031035 5.978955 4.296101 4.282448 7.839722 2.469413 6.936728 0.000000 4.426833 6.945638 2.115112 4.117572 2.679981 5.092934 5.204569 6.258355 6.439318 7.317382 7.395358 1.094788 4.643612 2.428533 3.012053 4.601724 6.533027 2.954444 8.249503 4.090906 8.376974 0.000000 4.861621 7.445651 2.118700 4.110848 2.684332 5.086955 5.540980 5.951871 6.713708 7.056608 7.390447 1.095002 4.284866 3.025641 2.450389 5.264203 6.004041 2.408068 7.838329 4.553601 8.369886 1.783952 0.000000 4.838433 8.322337 2.091449 4.571795 3.348922 5.837337 6.305656 6.832628 7.619504 8.060995 8.406194 1.094493 4.716943 3.616212 3.645158 5.864583 6.832789 2.374861 8.888632 4.224061 9.442968 1.764462 1.769534 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79075 -18.73865 -13.98799 -9.96133 -9.94496 -9.91380 -9.91093 -9.90579 -9.90289 -9.90119 -9.89272 -9.89269 -0.99091 -0.93036 -0.83849 -0.78376 -0.70712 -0.67732 -0.65530 -0.60480 -0.57017 -0.55925 -0.53854 -0.48390 -0.46426 -0.44955 -0.43979 -0.41464 -0.40831 -0.40183 -0.37956 -0.36780 -0.36474 -0.35366 -0.34344 -0.32992 -0.32538 -0.31502 -0.29265 -0.29138 -0.26333 -0.22582 -0.20409 -0.19509 -0.18006 -0.03672 -0.01799 0.04009 0.05630 0.08475 0.09866 0.10265 0.11639 0.11824 0.12763 0.13465 0.14682 0.15495 0.16575 0.17012 0.17434 0.17970 0.19305 0.19848 0.21536 0.22512 0.24391 0.25385 0.25641 0.26712 0.27551 0.28308 0.29414 0.30723 0.32793 0.33400 0.34668 0.34934 0.35991 0.36813 0.37966 0.38499 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1.410357 0.000000 3.756122 4.223963 4.650684 2.545618 3.277374 1.420026 2.450259 0.000000 4.194036 1.408697 5.929051 3.836353 4.663274 2.439578 1.412238 2.816474 0.000000 4.889705 3.746344 5.954059 3.842180 4.524943 2.451246 2.828128 1.411139 2.437521 0.000000 5.078169 2.474588 6.509594 4.358836 5.108972 2.838338 2.461571 2.452740 1.415990 1.413361 0.000000 3.900479 7.671027 1.479464 3.798058 2.512299 4.970186 5.610134 5.782997 6.845009 6.986965 7.462825 0.000000 2.115264 5.731799 2.805788 1.115609 2.186528 2.158283 3.364340 2.714963 4.543033 4.091629 4.848124 4.256533 0.000000 2.755956 5.232669 2.102168 2.180684 1.105621 2.703517 3.230890 3.542503 4.325907 4.563634 4.900882 2.605591 3.087284 0.000000 3.404650 6.189837 2.189947 2.213358 1.112214 2.870341 3.996633 3.097399 4.996373 4.316591 5.141119 3.007794 2.483649 1.792377 0.000000 2.410478 2.619289 4.499880 2.744583 3.623748 2.171451 1.092564 3.439684 2.181060 3.920436 3.451836 5.403863 3.669010 3.289886 4.395182 0.000000 4.129108 5.320451 4.553831 2.753214 3.289652 2.186878 3.444217 1.096744 3.913091 2.176749 3.444193 5.714108 2.546787 3.813262 2.825506 4.345983 0.000000 3.136717 7.572965 1.029564 2.802924 2.095954 4.239053 5.227932 4.908057 6.535275 6.284863 6.998988 2.093965 2.724530 2.973704 2.463437 5.191906 4.603870 0.000000 5.870182 4.640003 6.727222 4.721020 5.298993 3.445262 3.923818 2.177310 3.430075 1.095711 2.172256 7.739395 4.810877 5.403111 4.899393 5.016060 2.507037 6.967696 0.000000 1.009684 5.804677 1.989000 1.950113 2.297329 3.226002 3.643129 4.458936 5.054336 5.669623 5.927444 3.100461 2.498942 2.658301 3.341832 3.203631 4.690113 2.482266 6.615836 0.000000 6.144194 2.740301 7.581541 5.456883 6.166284 3.936421 3.457120 3.448267 2.189959 2.184752 1.098088 8.486642 5.925975 5.900706 6.148884 4.360555 4.351149 8.081919 2.506610 7.001372 0.000000 3.912089 7.182922 2.117603 3.993283 2.779402 4.969912 5.343832 5.909773 6.519930 6.989158 7.266273 1.104326 4.690564 2.427579 3.438969 5.017075 6.034664 2.986271 7.814956 3.179237 8.246701 0.000000 4.730631 8.144106 2.184087 4.330145 2.848771 5.365268 6.114149 5.949066 7.241391 7.103287 7.690365 1.113690 4.714411 2.925801 2.939395 6.066394 5.762888 2.577683 7.739238 4.036870 8.673716 1.792764 0.000000 4.429369 8.549737 2.121042 4.548370 3.446463 5.849391 6.474240 6.713390 7.767423 7.966992 8.444143 1.104105 4.880152 3.641436 3.962691 6.165102 6.599867 2.396440 8.728533 3.495066 9.486314 1.784232 1.797259 0.000000 5.909893 0.989483 7.749944 5.767777 6.532571 4.421306 3.241179 4.693614 1.986662 3.930586 2.529806 8.535456 6.499757 6.035074 6.890499 3.590025 5.775486 8.429745 4.653153 6.754324 2.371975 8.050627 8.942832 9.448093 0.000000 1.8377953 0.4460755 0.4041798 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4511 LenP2D= 15525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.09D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.959680514454 -555.026099656298 -0.066419141844 -555.190818138458 -0.164718482160 -555.198975963764 -0.008157825305 -555.202815968776 -0.003840005012 -555.203297350347 -0.000481381571 -555.203311539885 -0.000014189538 -555.203314368590 -0.000002828704 -555.203364761241 -0.000050392651 -555.203364890590 -0.000000129350 -555.203364914541 -0.000000023950 -555.203364957766 -0.000000043225 -555.203364960799 -0.000000003034 -555.203364960884 -0.000000000084 -555.203364960898 -0.000000000015 -555.203364961 15 5.533241136986e+02 -2.675098981459e+03 8.772162189659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09860907e-02 -4.65949669e-01 -1.25204609e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016350886 0.005184573 0.023509334 0.002453694 0.030902253 0.008456183 -0.002135134 -0.002090663 0.013573233 0.012897840 0.005327302 -0.006687248 -0.006108977 -0.004565491 -0.000434194 0.003852943 -0.001500529 0.000645260 0.004188300 0.012728672 0.004108076 -0.000037776 -0.012073188 -0.004228820 0.007258203 -0.016212304 -0.002229625 -0.005216350 -0.005248614 -0.003018343 -0.009961891 -0.009997941 -0.005118702 0.013108551 0.001352691 0.003345641 0.000710937 -0.010500569 -0.010256081 -0.003159376 0.004488442 0.001939645 -0.007396886 -0.000151229 -0.013100466 0.002151127 0.003513303 0.002695664 0.004344499 -0.004886166 0.000368292 0.003841321 -0.010958887 0.000441175 -0.004019649 -0.004409347 -0.001969663 0.019375989 0.003679608 0.003674523 -0.008350260 0.002200669 -0.001309665 -0.002726832 0.004918859 0.001426660 -0.000757349 0.003118093 -0.014600291 0.007251007 0.000265716 0.000905080 -0.015213045 0.004914745 -0.002135668 0.030902253 0.008414223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.220382469162 -555.220407586839 -0.000025117676 -555.220407209479 0.000000377360 -555.220407823914 -0.000000614435 -555.220407833856 -0.000000009942 -555.220407841253 -0.000000007397 -555.220407841549 -0.000000000296 -555.220407841568 -0.000000000019 -555.220407841573 -0.000000000005 -555.220407842 9 5.524807114826e+02 -2.658529819543e+03 8.695781446689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 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 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 -18.784935 -18.732788 -14.005605 -9.960734 -9.947007 -9.929351 -9.925339 -9.908567 -9.905373 -9.902993 -9.895882 -9.889272 -0.961920 -0.912625 -0.831157 -0.770538 -0.697132 -0.668126 -0.654600 -0.604457 -0.566941 -0.544613 -0.531032 -0.472922 -0.451928 -0.439628 -0.430394 -0.417157 -0.411892 -0.391498 -0.375157 -0.367742 -0.361396 -0.348790 -0.339029 -0.329792 -0.323728 -0.310861 -0.286892 -0.281112 -0.262829 -0.219863 -0.204539 -0.191949 -0.188661 -0.031969 -0.021048 0.038519 0.046990 0.088522 0.092773 0.097183 0.105587 0.112091 0.119483 0.134536 0.137036 0.152068 0.157372 0.161348 0.169166 0.173135 0.179159 0.183472 0.205575 0.215923 0.224200 0.247048 0.248975 0.264790 0.268377 0.276762 0.288214 0.299054 0.311726 0.321420 0.341569 0.346148 0.356872 0.363569 0.369831 0.375109 0.383280 0.396562 0.409985 0.412244 0.422564 0.430658 0.443609 0.467040 0.490765 0.499223 0.513407 0.534884 0.560134 0.578094 0.616253 0.620991 0.642757 0.648016 0.672012 0.705372 0.714941 0.718266 0.741326 0.777468 0.789386 0.831273 0.846715 0.866440 0.917322 0.932886 0.945943 0.954160 0.973941 0.979197 0.999885 1.023619 1.037795 1.056001 1.075224 1.083533 1.091019 1.117567 1.146674 1.158044 1.197363 1.234560 1.297755 1.328964 1.446212 1.478962 1.720763 1.761019 22.309909 22.507842 22.540520 22.554267 22.595237 22.634959 22.661747 22.705475 22.785459 31.469909 41.525518 41.558576 29.117003 29.118034 22.050100 15.957168 15.959027 15.958141 15.958793 15.954855 15.956100 15.955053 15.954984 15.953421 2.580833 2.403924 1.872624 1.554842 1.645915 1.671693 1.607479 1.553190 1.502154 1.628706 1.515925 1.430136 1.401394 1.317479 1.304450 1.190310 1.441713 1.511862 1.251195 1.301511 1.283904 1.253141 1.278670 1.360442 1.584602 1.752745 1.811365 1.502194 2.072280 1.308520 1.955909 1.758556 1.738011 1.437257 1.596896 1.469444 1.275571 1.592386 1.211937 1.429128 1.513712 1.238868 1.547331 1.295362 1.297973 1.564324 1.083781 1.475828 1.744189 1.264948 1.333742 1.334545 1.473472 1.681339 1.216430 1.271721 1.310132 1.441399 1.582567 1.527928 1.526992 1.615543 1.607552 1.559825 1.798419 1.580476 1.624327 2.144139 1.917175 1.889921 1.701852 2.045936 2.030057 1.668586 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0.10715 0.00042 -0.04884 0.05176 -0.05914 -0.26679 -0.33389 0.23938 -0.06005 0.07415 -0.05627 0.19206 -0.46662 0.26486 0.22292 -0.15853 -0.19355 0.46328 -0.13997 0.58764 0.44439 0.21617 0.17733 0.29240 0.34869 -0.14685 0.25435 0.08853 -0.17020 -0.07178 -0.04595 -0.01604 0.05443 -0.01921 0.01250 -0.61769 0.18379 -0.00504 0.00354 -0.00229 -0.00301 0.00000 0.00011 -0.00130 0.00951 -0.00320 -0.00026 -0.03129 -0.00101 0.00045 -0.00004 0.00000 -0.00112 0.00031 0.00006 0.00006 0.00028 0.00065 -0.00064 0.00001 0.00108 0.01101 0.00073 -0.00092 -0.00950 -0.00257 -0.02834 -0.00896 0.00785 -0.03620 -0.06673 -0.04625 -0.06975 0.01215 -0.07009 0.02521 0.00101 0.02998 -0.00634 -0.01787 -0.01231 -0.00559 0.00156 -0.01191 0.05591 0.08111 -0.00196 -0.08044 -0.00683 -0.01386 -0.00287 -0.00522 0.00347 0.00220 0.01037 -0.00184 1.27819 0.23966 0.02829 0.00707 0.32979 0.10290 -0.06296 -0.25038 -0.04744 0.07573 0.02289 0.00403 -0.17241 0.66392 0.29099 0.15503 -0.04203 0.31138 0.33953 0.30206 -0.40056 0.02563 0.19826 0.44025 0.41249 0.02472 0.17293 0.20763 0.27625 0.07377 -0.01405 -0.13791 -0.04619 0.09829 0.23317 0.39615 -0.09640 0.08217 -0.13382 -0.09138 0.08278 0.24717 0.31679 -0.01923 0.07565 -0.31916 -0.13738 0.15718 0.12651 -0.01902 -0.01890 0.06202 -0.04361 -0.06710 0.01760 0.23858 0.48786 -0.78652 0.10738 0.24293 0.50734 -0.60278 1.34786 0.01061 -0.79895 -0.25881 0.13281 -0.49271 0.10137 -0.24084 -0.59611 -0.23391 -0.16735 -0.30814 0.09843 0.02714 0.53636 0.05449 -0.41218 -0.08340 -0.06238 -0.30861 -0.33871 0.01869 0.09934 0.31523 -0.15364 -0.00146 -0.02226 0.04716 -0.00524 0.01778 -0.00235 0.00071 -0.06619 0.01592 0.00019 -0.00799 0.00062 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13234 0.85946 0.94231 0.92854 1.08858 1.22046 1.13036 0.31213 0.45022 0.41012 1.13232 0.85943 0.94921 0.90029 1.04093 1.14440 1.26620 0.24811 0.40352 0.49430 1.15934 0.83111 0.82823 0.75172 0.90768 0.98591 1.15067 0.12503 0.17672 0.44874 1.17442 0.81401 0.73820 0.61822 0.89158 0.88418 0.77933 0.08913 0.12888 0.06261 1.17437 0.81420 0.73452 0.62625 0.77982 0.95027 0.89032 0.03608 0.27333 0.15476 1.17441 0.81395 0.75821 0.39835 0.89034 0.87722 0.81399 -0.14660 -0.12833 0.06619 1.17431 0.81402 0.74678 0.57312 0.89243 0.89803 0.84658 0.11514 0.22571 0.23185 1.17434 0.81411 0.74580 0.55250 0.90356 0.89152 0.83176 0.12899 0.20181 0.21140 1.17448 0.81400 0.77639 0.31373 0.90962 0.78191 0.83054 -0.04876 0.02994 0.10294 1.17442 0.81414 0.75624 0.50817 0.90718 0.87869 0.81605 0.02075 0.10843 0.20787 1.17432 0.81417 0.74357 0.54534 0.91280 0.88099 0.84097 0.17105 0.12591 0.20574 1.17429 0.81445 0.73406 0.68269 0.88882 0.88379 0.90116 0.17696 0.17652 0.18206 0.51589 0.28278 0.51222 0.24663 0.51372 0.26762 0.50543 0.19117 0.51611 0.25502 0.50348 0.22017 0.51640 0.26232 0.46362 0.17474 0.51347 0.26935 0.51242 0.25053 0.51152 0.28273 0.51252 0.25961 0.48601 0.16372 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.474508 -0.438728 -0.365140 -0.180563 -0.433928 0.482254 -0.517976 -0.455791 0.315185 -0.191941 -0.414860 -0.614802 0.201324 0.241151 0.218662 0.303409 0.228869 0.276348 0.221279 0.361640 0.217175 0.237050 0.205753 0.227867 0.350268 0.00000 5.18736505e-01 -5.28820212e-01 -1.41945737e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3185 -1.3441 -3.6079 4.0697 -46.1280 -70.4521 -79.3674 -3.3747 -0.7913 0.0281 19.1878 -5.1363 -14.0515 -3.3747 -0.7913 0.0281 -35.6084 -16.9930 -8.2552 0.1936 13.0060 -16.3483 -5.7605 -5.9315 -7.6234 -2.3263 -2196.7142 -494.5031 -413.5602 -113.3221 58.0022 16.9497 -68.6858 45.1038 -66.8253 -495.6841 -545.0312 -144.2760 -20.5055 36.0844 20.4886 0 -555.2204078 5.299E-9 3.346E-5 14.2656672,-3.8187005,-10.4469667,-2.5089703,-0.5883354,0.0209084 C01 [X(C9H13N1O2)] 0.5187365 -0.5288202 -1.4194574 @ 0.000062457 -0.000003717 0.000039849 0.000029923 -0.000077927 -0.000021659 -0.000045905 0.000052739 -0.000010934 0.000049720 -0.000075096 0.000011862 0.000083667 0.000003273 -0.000002944 -0.000047711 0.000019162 -0.000036390 -0.000056052 0.000017294 -0.000013064 0.000069596 0.000005271 0.000021040 -0.000003812 0.000114180 0.000052587 -0.000059163 0.000013853 -0.000007931 0.000013543 -0.000043096 -0.000012164 -0.000042563 -0.000025692 0.000020243 -0.000016629 0.000039257 0.000019754 -0.000010229 0.000002836 0.000011784 -0.000020240 -0.000022190 -0.000048281 0.000026588 -0.000001721 0.000000909 -0.000002553 -0.000016656 0.000004809 -0.000002358 -0.000021504 0.000024017 0.000000264 -0.000005656 -0.000000098 -0.000050469 0.000012002 0.000004156 -0.000014029 -0.000006254 -0.000011557 0.000001123 0.000014698 0.000001189 0.000007830 -0.000009228 -0.000033564 0.000023149 0.000004183 0.000000242 0.000003855 0.000009989 -0.000013854 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071546 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26140.inp" -scrdir="/scratch/" chk=000071546-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 000071546 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000052 0.079645 0.034467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.013594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.2505364837 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975077 0.000000 2.685855 6.875545 0.000000 1.457481 4.941537 2.465078 0.000000 2.435451 5.727763 1.484297 1.562448 0.000000 2.453278 3.699927 3.811793 1.521164 2.547131 0.000000 2.789993 2.400846 4.619914 2.541985 3.469229 1.410357 0.000000 3.756122 4.223963 4.650684 2.545619 3.277375 1.420026 2.450259 0.000000 4.194036 1.408698 5.929051 3.836353 4.663273 2.439579 1.412238 2.816473 0.000000 4.889705 3.746345 5.954059 3.842180 4.524943 2.451246 2.828129 1.411138 2.437521 0.000000 5.078170 2.474589 6.509595 4.358837 5.108972 2.838338 2.461572 2.452739 1.415990 1.413361 0.000000 3.900479 7.671027 1.479463 3.798058 2.512299 4.970186 5.610135 5.782998 6.845009 6.986965 7.462825 0.000000 2.115264 5.731800 2.805789 1.115609 2.186528 2.158283 3.364341 2.714963 4.543033 4.091629 4.848124 4.256533 0.000000 2.755956 5.232670 2.102168 2.180684 1.105621 2.703518 3.230891 3.542503 4.325907 4.563635 4.900883 2.605591 3.087285 0.000000 3.404650 6.189838 2.189947 2.213359 1.112215 2.870342 3.996634 3.097399 4.996373 4.316591 5.141119 3.007795 2.483649 1.792378 0.000000 2.410479 2.619289 4.499880 2.744583 3.623748 2.171452 1.092564 3.439684 2.181060 3.920436 3.451836 5.403863 3.669011 3.289886 4.395182 0.000000 4.129108 5.320451 4.553832 2.753214 3.289652 2.186878 3.444218 1.096744 3.913091 2.176749 3.444193 5.714109 2.546787 3.813262 2.825505 4.345983 0.000000 3.136715 7.572965 1.029564 2.802923 2.095954 4.239053 5.227931 4.908057 6.535275 6.284862 6.998988 2.093965 2.724529 2.973703 2.463437 5.191906 4.603870 0.000000 5.870181 4.640003 6.727222 4.721020 5.298992 3.445262 3.923818 2.177310 3.430075 1.095711 2.172256 7.739395 4.810877 5.403111 4.899393 5.016060 2.507036 6.967696 0.000000 1.009683 5.804678 1.989000 1.950112 2.297329 3.226002 3.643129 4.458936 5.054336 5.669622 5.927445 3.100461 2.498942 2.658301 3.341832 3.203631 4.690113 2.482266 6.615836 0.000000 6.144194 2.740300 7.581542 5.456884 6.166283 3.936421 3.457120 3.448266 2.189959 2.184752 1.098088 8.486642 5.925975 5.900706 6.148884 4.360554 4.351149 8.081918 2.506611 7.001372 0.000000 3.912088 7.182923 2.117603 3.993283 2.779402 4.969912 5.343832 5.909773 6.519929 6.989158 7.266273 1.104326 4.690564 2.427578 3.438970 5.017075 6.034664 2.986271 7.814956 3.179238 8.246701 0.000000 4.730631 8.144107 2.184086 4.330145 2.848772 5.365269 6.114150 5.949066 7.241391 7.103287 7.690366 1.113690 4.714411 2.925801 2.939396 6.066395 5.762888 2.577683 7.739238 4.036870 8.673716 1.792764 0.000000 4.429368 8.549738 2.121042 4.548370 3.446464 5.849391 6.474241 6.713391 7.767423 7.966992 8.444143 1.104105 4.880152 3.641436 3.962691 6.165103 6.599867 2.396440 8.728534 3.495067 9.486315 1.784233 1.797259 0.000000 5.909893 0.989482 7.749944 5.767777 6.532571 4.421306 3.241178 4.693613 1.986662 3.930586 2.529806 8.535456 6.499757 6.035074 6.890499 3.590025 5.775486 8.429744 4.653153 6.754324 2.371975 8.050626 8.942832 9.448093 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,5,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:25OONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s2s7;s8;s9s10;s3;s4;s5;s5;s7;s8;s3;s10;s1;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8377951 0.4460754 0.4041798 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4511 LenP2D= 15525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.09D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.999193876996 -555.055823789789 -0.056629912793 -555.206756940815 -0.150933151026 -555.216099748374 -0.009342807560 -555.219924318637 -0.003824570263 -555.220298261963 -0.000373943326 -555.220311164204 -0.000012902241 -555.220315257816 -0.000004093612 -555.220387224370 -0.000071966554 -555.220387350333 -0.000000125963 -555.220387354272 -0.000000003939 -555.220387393728 -0.000000039455 -555.220387397348 -0.000000003621 -555.220387397493 -0.000000000145 -555.220387397520 -0.000000000027 -555.220387397525 -0.000000000005 -555.220387398 16 5.524807636217e+02 -2.658529776690e+03 8.695780891870e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 4160749568 MDV= 4103082187 LenX= 4103082187 LenY= 4103060430 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.18D+02 7.35D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 4.53D+01 1.20D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 2.59D-01 6.34D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.11D-04 1.16D-03. 42 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.21D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.02D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.63D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.387 -1.591 112.898 -10.756 1.288 70.590 235.573 -9.735 232.514 -33.741 3.222 112.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.600S Thu Jun 8 12:20:14 2017 -18.78493 -18.73278 -14.00560 -9.96074 -9.94700 -9.92935 -9.92534 -9.90857 -9.90538 -9.90300 -9.89588 -9.88928 -0.96192 -0.91262 -0.83116 -0.77054 -0.69713 -0.66813 -0.65460 -0.60446 -0.56694 -0.54461 -0.53103 -0.47292 -0.45193 -0.43963 -0.43039 -0.41715 -0.41189 -0.39150 -0.37516 -0.36774 -0.36140 -0.34879 -0.33903 -0.32979 -0.32373 -0.31086 -0.28689 -0.28111 -0.26283 -0.21987 -0.20453 -0.19195 -0.18866 -0.03197 -0.02105 0.03852 0.04699 0.08852 0.09277 0.09717 0.10559 0.11209 0.11949 0.13453 0.13704 0.15208 0.15737 0.16135 0.16916 0.17313 0.17916 0.18348 0.20558 0.21592 0.22420 0.24704 0.24896 0.26479 0.26838 0.27676 0.28816 0.29905 0.31173 0.32143 0.34156 0.34616 0.35687 0.36358 0.36982 0.37511 0.38328 0.39655 0.40996 0.41222 0.42254 0.43066 0.44360 0.46704 0.49077 0.49923 0.51341 0.53490 0.56012 0.57810 0.61626 0.62101 0.64274 0.64806 0.67195 0.70536 0.71495 0.71827 0.74137 0.77747 0.78938 0.83128 0.84671 0.86643 0.91732 0.93289 0.94594 0.95415 0.97394 0.97920 0.99989 1.02360 1.03782 1.05599 1.07520 1.08352 1.09102 1.11758 1.14664 1.15805 1.19735 1.23456 1.29771 1.32898 1.44621 1.47897 1.72076 1.76104 22.30990 22.50784 22.54052 22.55426 22.59523 22.63496 22.66175 22.70547 22.78545 31.46992 41.52552 41.55858 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.474575 -0.438711 -0.365083 -0.180317 -0.433978 0.482204 -0.517884 -0.455908 0.315135 -0.191941 -0.414827 -0.614906 0.201280 0.241157 0.218634 0.303374 0.228920 0.276337 0.221285 0.361634 0.217168 0.237066 0.205775 0.227894 0.350267 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 C C C C C C C C C -0.112941 -0.088445 -0.088746 0.020963 0.025814 0.482204 -0.214509 -0.226987 0.315135 0.029343 -0.197659 0.055830 0.00000 -5.99947461e-01 1.19890026e+00 -8.75507832e-01 1.49386708e+02 -1.59105461e+00 1.12897548e+02 -1.07558768e+01 1.28824998e+00 7.05898832e+01 -19.2220 -8.5602 -0.0003 0.0004 0.0009 9.1982 23.8496 64.1877 80.2808 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 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 20.9336 64.1410 80.2710 119.3592 187.0722 193.6006 221.8840 244.2787 286.8061 352.4445 360.5354 366.4893 410.3209 461.9003 516.7733 540.4143 590.6679 618.2988 654.7353 697.1560 740.9178 776.8236 792.0823 861.6586 866.4147 918.3786 931.7357 955.6078 967.2825 984.2589 1005.1307 1036.6213 1087.1916 1106.6057 1120.3055 1132.4236 1151.3589 1166.6175 1180.1020 1234.4196 1254.2611 1260.3460 1286.7874 1314.6009 1330.1034 1392.8575 1399.9530 1434.6793 1442.4850 1464.0751 1466.2684 1470.8242 1482.1232 1492.5275 1593.4196 1629.6799 2899.8275 2917.4066 2940.7089 3034.2369 3048.0151 3087.0145 3111.5709 3122.0920 3152.8081 3185.4732 3247.6453 3440.9885 3579.5011 4.3336 2.8469 3.5770 2.1597 3.8518 1.8904 4.2973 2.0760 4.0218 3.4800 1.1283 3.5351 3.5356 3.2388 5.7611 3.8200 4.2726 3.1957 1.3568 1.9989 3.9565 1.6185 1.2432 1.5941 2.2022 1.4074 2.6917 1.3267 2.2432 5.9469 2.1502 3.4327 1.5627 1.4535 1.6845 1.5573 2.6943 1.2499 1.2894 1.4371 1.4951 1.8970 1.2590 1.2144 1.2574 1.9229 3.9988 1.1450 1.2163 1.4824 1.6455 1.0689 2.6660 1.0432 6.6481 6.4812 1.0827 1.0504 1.0665 1.0819 1.0954 1.1010 1.0875 1.0902 1.0986 1.0919 1.0633 1.0744 1.0659 0.0011 0.0069 0.0136 0.0181 0.0794 0.0417 0.1247 0.0730 0.1949 0.2547 0.0864 0.2798 0.3507 0.4071 0.9065 0.6573 0.8783 0.7198 0.3427 0.5724 1.2797 0.5754 0.4595 0.6973 0.9740 0.6994 1.3768 0.7138 1.2366 3.3944 1.2799 2.1733 1.0883 1.0487 1.2456 1.1766 2.1043 1.0023 1.0579 1.2903 1.3858 1.7754 1.2283 1.2366 1.3106 2.1980 4.6175 1.3885 1.4912 1.8721 2.0844 1.3624 3.4505 1.3692 9.9450 10.1417 5.3641 5.2677 5.4337 5.8686 5.9959 6.1815 6.2036 6.2612 6.4341 6.5282 6.6078 7.4949 8.0465 1.8403 1.5070 3.7331 0.7951 1.7024 2.6152 0.6944 9.7764 0.8103 13.4691 136.9543 8.4663 7.3672 4.0554 1.6859 4.5520 5.3383 9.5708 28.4679 36.6112 50.3434 12.4266 186.7815 1.4693 9.2121 29.4119 45.0168 0.0652 43.2422 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