Gaussian 09 GINC-KIMIK2075 CBGUSER 000210702 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.57889999999986 0 1 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32339.inp" -scrdir="/scratch/" chk=000210702.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210702 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 16 7 10 8 15 5 8 15 15 25 26 8 9 17 18 19 20 11 12 13 21 14 22 16 23 16 24 1.7245 1.4592 1.3791 1.43 1.4095 1.3546 1.3288 1.3605 1.3793 1.0141 1.0179 1.4952 1.519 1.116 1.1039 1.0974 1.0986 1.3993 1.413 1.3997 1.0875 1.3888 1.0893 1.3939 1.0905 1.4035 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 4 15 15 25 2 2 2 8 8 9 3 3 4 7 7 7 18 18 19 2 2 11 10 10 13 10 10 14 11 11 16 12 12 16 3 3 5 1 1 13 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 15 8 15 25 26 26 8 9 17 9 17 17 4 7 7 18 19 20 19 20 20 11 12 12 13 21 21 14 22 22 16 23 23 16 24 24 5 6 6 13 14 14 119.7136 102.74 109.7092 107.7626 116.4198 115.6289 114.2288 109.1421 102.724 109.397 111.704 110.6392 112.892 109.7426 115.6503 134.6071 111.2396 111.7349 111.0838 107.2452 106.722 108.5981 125.7829 112.13 122.0849 118.5753 121.6739 119.7467 118.7952 119.4217 121.7828 119.36 120.1335 120.5065 119.1188 120.604 120.2772 110.0442 116.7801 132.8995 119.1282 118.8078 122.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 15 15 8 8 8 5 5 4 4 25 25 26 26 2 2 9 9 17 17 2 2 2 8 8 8 17 17 17 2 2 12 12 2 2 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 24 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 8 8 15 15 5 8 8 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 8 9 17 11 12 4 7 5 6 15 3 7 3 6 3 5 3 5 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 16 23 16 23 16 24 16 24 1 14 1 14 1 13 1 13 78.0191 -163.3159 -43.1643 -0.6075 178.8563 0.0079 179.9643 -0.2404 174.5054 -0.3782 0.2278 -179.717 0.3853 -173.2072 25.8866 -160.8576 164.1831 -22.5611 -100.1208 79.8215 146.9811 -33.0765 20.3035 -159.7541 -58.4376 -178.2627 60.2931 58.4148 -61.4103 177.1455 -176.143 64.0319 -57.4123 178.9238 -1.8133 -0.4899 178.773 -179.1485 1.0294 0.338 -179.484 0.2687 -179.6992 -179.0087 1.0233 0.0334 -179.9574 179.8511 -0.1397 179.9793 0.0939 -0.0529 -179.9383 179.8663 -0.2479 -0.1428 179.7429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6472 LenP2D= 21476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.80D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00364 0.00647 0.01123 0.01314 0.01502 0.01961 0.02000 0.02016 0.02078 0.02097 0.02098 0.02115 0.02128 0.02140 0.02169 0.03181 0.03661 0.04380 0.05361 0.05766 0.05854 0.06067 0.08505 0.14763 0.15917 0.15994 0.16000 0.16001 0.16028 0.16093 0.16148 0.16248 0.18771 0.19103 0.20568 0.22066 0.23461 0.24851 0.25003 0.25105 0.25393 0.26101 0.27142 0.30009 0.31064 0.32184 0.33133 0.33330 0.33896 0.34020 0.34683 0.34726 0.34814 0.34948 0.36305 0.38784 0.40511 0.41186 0.41727 0.43061 0.44653 0.45132 0.45624 0.46179 0.46504 0.46975 0.49686 0.50720 0.51754 0.57072 0.57797 RFO step: Lambda=-1.43175456D-07. 1 2 0.00101891 0.00000070 0.00000590 0.00000587 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 R27 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 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 3.45184 2.82313 2.66001 2.72514 2.66298 2.72556 2.50357 2.53937 2.57640 1.91877 1.91998 2.83359 2.89500 2.09340 2.08069 2.08468 2.08267 2.67743 2.68047 2.67336 2.06421 2.66112 2.06699 2.65559 2.06705 2.66491 2.06666 2.09834 1.77643 1.88766 1.83979 2.11015 2.06849 2.10229 1.92878 1.84481 1.89755 1.94519 1.91815 1.92773 1.94364 2.07475 2.26437 1.92569 1.92726 1.90690 1.88895 1.90696 1.90786 2.19184 1.99520 2.09612 2.08729 2.12366 2.07176 2.09955 2.07321 2.11042 2.08624 2.09582 2.10111 2.07664 2.10169 2.10484 1.97720 2.05873 2.24724 2.08170 2.08104 2.12043 1.55095 -2.62538 -0.55566 -0.11086 3.02320 -0.00900 3.10423 0.01055 -3.13530 0.00204 0.00462 -3.10467 -0.00823 3.13819 0.06351 -3.08310 3.13339 -0.01322 -1.33787 1.76936 2.89944 -0.27652 0.75641 -2.41954 -1.08652 3.10921 1.01030 1.00961 -1.07784 3.10643 -3.13605 1.05969 -1.03923 3.11907 -0.05621 -0.01458 3.09332 -3.12638 0.01140 0.00813 -3.13727 0.00939 -3.13952 -3.09952 0.03476 0.00350 3.14069 -3.13420 0.00300 3.13864 0.00233 0.00438 -3.13192 3.13808 -0.00880 0.00089 3.13720 0.00001 0.00004 0.00007 0.00001 0.00005 -0.00005 0.00006 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00004 0.00002 0.00007 -0.00007 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00005 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00005 0.00003 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00004 0.00003 -0.00006 0.00007 -0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00008 0.00002 0.00020 -0.00004 -0.00004 0.00004 -0.00010 0.00009 0.00007 -0.00001 0.00005 0.00010 -0.00007 -0.00012 0.00005 0.00006 -0.00008 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00008 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 -0.00002 -0.00007 0.00008 0.00008 0.00007 -0.00015 0.00064 0.00058 0.00072 0.00024 0.00014 -0.00018 -0.00037 0.00005 0.00044 -0.00020 0.00024 0.00046 0.00009 -0.00035 -0.00170 -0.00124 0.00108 0.00153 0.00018 -0.00005 0.00016 -0.00007 0.00023 0.00000 -0.00089 -0.00093 -0.00089 -0.00090 -0.00094 -0.00090 -0.00106 -0.00110 -0.00107 -0.00013 -0.00017 -0.00003 -0.00007 0.00012 0.00010 0.00003 0.00001 0.00001 0.00002 0.00005 0.00006 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00011 0.00006 0.00006 0.00004 0.00009 0.00002 0.00008 -0.00013 -0.00003 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00005 0.00003 0.00001 0.00003 -0.00002 -0.00018 -0.00020 0.00011 0.00009 -0.00003 -0.00009 -0.00010 0.00022 0.00005 -0.00001 -0.00002 -0.00014 0.00019 -0.00001 -0.00018 0.00014 -0.00020 -0.00017 0.00007 0.00017 -0.00001 0.00003 0.00009 -0.00012 0.00004 0.00009 -0.00014 0.00006 0.00003 -0.00009 0.00011 -0.00009 -0.00001 0.00011 -0.00004 -0.00007 0.00007 -0.00007 0.00000 0.00013 0.00006 -0.00019 0.00017 0.00024 0.00022 -0.00062 -0.00056 0.00000 -0.00003 0.00017 0.00008 0.00025 -0.00015 -0.00013 -0.00026 -0.00016 0.00111 0.00100 0.00068 0.00057 0.00069 0.00066 0.00048 0.00045 0.00067 0.00065 -0.00065 -0.00069 -0.00046 -0.00063 -0.00068 -0.00044 -0.00076 -0.00080 -0.00057 0.00005 -0.00005 -0.00001 -0.00011 -0.00004 -0.00003 0.00002 0.00003 0.00000 -0.00005 0.00009 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00000 0.00010 0.00006 -0.00004 0.00000 -0.00008 -0.00004 -0.00015 0.00002 0.00010 -0.00002 0.00016 -0.00005 0.00010 -0.00014 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00008 0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00010 0.00005 0.00009 0.00006 0.00018 -0.00022 -0.00024 0.00015 0.00003 0.00010 0.00002 -0.00011 0.00028 0.00015 -0.00007 -0.00013 -0.00009 0.00025 -0.00009 -0.00016 0.00016 -0.00019 -0.00018 0.00008 0.00016 -0.00003 0.00009 0.00006 -0.00015 0.00004 0.00008 -0.00013 0.00006 -0.00001 -0.00005 0.00019 -0.00012 -0.00007 0.00020 -0.00006 -0.00014 0.00006 -0.00014 0.00009 0.00021 0.00012 -0.00034 0.00080 0.00082 0.00094 -0.00039 -0.00042 -0.00019 -0.00040 0.00022 0.00052 0.00005 0.00009 0.00033 -0.00018 -0.00051 -0.00059 -0.00024 0.00176 0.00211 0.00087 0.00061 0.00064 0.00038 0.00090 0.00065 -0.00153 -0.00162 -0.00135 -0.00153 -0.00162 -0.00135 -0.00182 -0.00191 -0.00163 -0.00008 -0.00022 -0.00004 -0.00018 0.00007 0.00007 0.00004 0.00004 0.00001 -0.00004 0.00014 0.00010 -0.00001 0.00003 0.00000 0.00004 0.00005 0.00002 0.00009 0.00007 -0.00005 -0.00002 -0.00009 -0.00007 3.45169 2.82315 2.66011 2.72512 2.66314 2.72552 2.50367 2.53922 2.57636 1.91880 1.91996 2.83360 2.89501 2.09338 2.08066 2.08471 2.08267 2.67751 2.68049 2.67332 2.06422 2.66106 2.06701 2.65569 2.06710 2.66500 2.06672 2.09852 1.77622 1.88742 1.83994 2.11018 2.06859 2.10231 1.92868 1.84508 1.89770 1.94512 1.91802 1.92764 1.94388 2.07466 2.26421 1.92585 1.92706 1.90672 1.88904 1.90712 1.90783 2.19193 1.99526 2.09597 2.08733 2.12374 2.07163 2.09961 2.07320 2.11037 2.08643 2.09570 2.10104 2.07684 2.10163 2.10470 1.97725 2.05859 2.24733 2.08192 2.08116 2.12009 1.55176 -2.62455 -0.55472 -0.11125 3.02278 -0.00918 3.10383 0.01077 -3.13478 0.00209 0.00471 -3.10433 -0.00841 3.13768 0.06293 -3.08333 3.13515 -0.01111 -1.33700 1.76997 2.90007 -0.27613 0.75731 -2.41890 -1.08806 3.10759 1.00895 1.00807 -1.07946 3.10508 -3.13787 1.05778 -1.04086 3.11899 -0.05643 -0.01463 3.09314 -3.12631 0.01147 0.00817 -3.13724 0.00940 -3.13956 -3.09938 0.03485 0.00349 3.14073 -3.13421 0.00303 3.13868 0.00236 0.00448 -3.13185 3.13804 -0.00882 0.00080 3.13713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000025 0.003516 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222604e-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 R27 1 2 2 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 16 7 10 8 15 5 8 15 15 25 26 8 9 17 18 19 20 11 12 13 21 14 22 16 23 16 24 1.8266 1.4939 1.4076 1.4421 1.4092 1.4423 1.3248 1.3438 1.3634 1.0154 1.016 1.4995 1.532 1.1078 1.1011 1.1032 1.1021 1.4168 1.4184 1.4147 1.0923 1.4082 1.0938 1.4053 1.0938 1.4102 1.0936 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 5 4 15 15 25 2 2 2 8 8 9 3 3 4 7 7 7 18 18 19 2 2 11 10 10 13 10 10 14 11 11 16 12 12 16 3 3 5 1 1 13 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 15 8 15 25 26 26 8 9 17 9 17 17 4 7 7 18 19 20 19 20 20 11 12 12 13 21 21 14 22 22 16 23 23 16 24 24 5 6 6 13 14 14 120.2261 101.7821 108.1551 105.412 120.9029 118.5159 120.4523 110.5112 105.6997 108.7215 111.4514 109.902 110.4507 111.3622 118.8746 129.7388 110.3336 110.4238 109.2572 108.2289 109.2605 109.3124 125.583 114.3165 120.0991 119.5927 121.6767 118.7032 120.2955 118.786 120.9181 119.5326 120.0814 120.3846 118.9829 120.4181 120.5985 113.2851 117.9568 128.7576 119.2729 119.2347 121.4917 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 10 10 7 7 15 15 8 8 8 5 5 4 4 25 25 26 26 2 2 9 9 17 17 2 2 2 8 8 8 17 17 17 2 2 12 12 2 2 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 8 8 15 15 5 8 8 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 8 9 17 11 12 4 7 5 6 15 3 7 3 6 3 5 3 5 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 16 23 16 23 16 24 16 24 1 14 1 14 1 13 1 88.8631 -150.4229 -31.837 -6.3519 173.2164 -0.5155 177.8591 0.6047 -179.6394 0.1171 0.2647 -177.8842 -0.4715 179.8049 3.6391 -176.6484 179.5301 -0.7573 -76.6543 101.377 166.1254 -15.8433 43.3391 -138.6296 -62.2533 178.1446 57.8857 57.8463 -61.7558 177.9852 -179.6824 60.7156 -59.5434 178.7097 -3.2204 -0.8356 177.2343 -179.1284 0.6532 0.4657 -179.7526 0.5379 -179.8813 -177.5894 1.9914 0.2003 179.9486 -179.5767 0.1716 179.8307 0.1337 0.2512 -179.4458 179.7989 -0.5039 0.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.57889999999986 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848127 0.000000 6.746068 3.302812 0.000000 7.967283 3.283885 2.257065 0.000000 8.220003 4.352430 2.269780 1.354584 0.000000 7.841623 5.551719 2.375105 3.554166 2.511602 0.000000 6.791222 1.459176 2.476212 2.606104 3.676272 4.817882 0.000000 7.104255 2.407420 1.430000 1.328797 2.194234 3.519411 1.495201 0.000000 8.073576 2.326560 3.723587 3.096734 4.364842 5.920402 1.518985 2.494546 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97418 1.01019 1.08493 0.92512 1.79206 1.79482 1.80231 0.22784 0.22760 0.22748 0.79146 0.82675 0.91668 0.72093 0.77600 0.95479 1.13231 0.85931 0.94436 0.91133 1.04541 1.16648 1.23388 0.22128 0.35032 0.38982 1.13243 0.85921 0.95935 0.89733 1.16187 1.06702 1.18664 0.37346 0.24559 0.40248 1.15995 0.83002 0.90999 0.77614 0.88144 1.05795 0.92933 0.13539 0.21141 0.17445 1.15995 0.83010 0.90587 0.78351 1.01778 0.82035 1.02966 0.29223 -0.01341 0.29880 1.15913 0.83127 0.83149 0.73665 1.09451 0.93416 1.10967 0.33562 0.16259 0.36007 1.17438 0.81403 0.74434 0.58630 0.76292 0.94214 0.87224 0.03949 0.07645 0.09457 1.17450 0.81387 0.79319 0.29673 0.90874 0.71779 0.88478 0.09852 0.01294 0.10489 1.17419 0.81429 0.72536 0.70925 0.93286 0.85294 0.94734 0.19949 0.13322 0.23792 1.17441 0.81403 0.77942 0.26640 0.83439 0.86055 0.86409 -0.04802 -0.01589 0.07893 1.17427 0.81415 0.74906 0.49833 0.92223 0.89238 0.84575 0.13809 0.04718 0.24884 1.17433 0.81409 0.75186 0.54168 0.87889 0.93388 0.82585 0.07764 0.18033 0.19917 1.17435 0.81405 0.75069 0.52074 0.87727 0.93046 0.82213 -0.00702 0.18403 0.15243 1.17436 0.81409 0.75429 0.49835 0.91280 0.88878 0.82646 0.16067 -0.05114 0.19676 1.17449 0.81414 0.80053 0.20686 0.79467 0.88783 0.81198 0.16956 -0.00090 0.17774 1.17434 0.81402 0.75140 0.61045 0.84398 0.87598 0.88785 0.02809 0.00878 0.17893 0.50885 0.24465 0.50487 0.23705 0.51009 0.26998 0.50980 0.25370 0.51559 0.21571 0.51238 0.22354 0.51456 0.23569 0.51348 0.23090 0.49235 0.17671 0.48927 0.17260 -0.6212 2.8962 2.4448 3.8407 -114.1441 -85.7409 -99.8780 -17.1109 -6.6800 -4.0460 -14.2231 14.1801 0.0430 -17.1109 -6.6800 -4.0460 -76.9801 -6.9731 6.3292 -73.6215 -5.0974 1.7722 -22.8215 -18.1643 0.7206 31.7222 -4901.8078 -1418.1094 -432.2543 -586.1166 53.2069 -489.7946 115.8296 114.7815 131.8625 -956.0684 -857.0319 -319.6661 -0.9441 78.2441 -134.9369 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 0 229.57889999999986 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035726 0.000000 6.934019 3.182987 0.000000 8.683819 3.434281 2.286187 0.000000 8.994507 4.478532 2.299712 1.442306 0.000000 8.146496 5.401575 2.376127 3.560839 2.440976 0.000000 6.991851 1.493936 2.533062 2.558035 3.719479 4.857756 0.000000 7.508349 2.459691 1.442084 1.324833 2.241922 3.511690 1.499470 0.000000 8.238708 2.411923 3.836649 2.953791 4.360178 6.005191 1.531969 2.505100 0.000000 4.633716 1.407616 3.441094 4.432959 5.203136 5.513932 2.516043 3.290218 3.691003 0.000000 4.117160 2.511927 3.172005 4.797916 5.325059 5.088337 2.990385 3.521927 4.387598 1.416836 0.000000 4.110158 2.374385 4.700430 5.542554 6.293052 6.576097 3.765506 4.537083 4.695754 1.418445 2.456651 0.000000 2.796727 3.775041 4.312261 6.124038 6.501625 5.862850 4.401121 4.874962 5.765175 2.447119 1.414682 2.826854 0.000000 2.800250 3.684903 5.531214 6.718804 7.310171 7.187435 4.959516 5.648969 6.001824 2.451592 2.839401 1.408203 2.456402 0.000000 8.010991 4.303507 1.409188 2.217235 1.343776 1.363373 3.642662 2.212536 4.687288 4.680426 4.496793 5.820171 5.532774 6.648553 0.000000 1.826633 4.209796 5.354225 6.949755 7.385779 6.859855 5.194844 5.769959 6.431694 2.807086 2.436388 2.428215 1.405275 1.410211 6.510204 0.000000 6.679037 2.126358 2.717787 3.336630 4.321595 5.057885 1.107782 2.146276 2.181752 2.637386 2.646270 3.985644 3.991925 4.982459 3.994335 4.964517 0.000000 8.698233 2.669963 4.167525 2.790721 4.222527 6.141201 2.175205 2.747014 1.101055 4.071510 4.975682 4.890099 6.341624 6.272247 4.787940 6.873265 3.095811 0.000000 9.037735 3.390752 4.062087 3.016419 4.350805 6.072169 2.177935 2.780047 1.103164 4.583998 5.055519 5.699387 6.442828 6.958016 4.770541 7.255701 2.530762 1.785835 0.000000 8.104167 2.616985 4.669194 4.034908 5.429613 6.941778 2.162232 3.450328 1.102101 3.746776 4.519033 4.575754 5.796159 5.840901 5.660142 6.340364 2.504982 1.796527 1.798825 0.000000 4.959489 2.818340 2.526919 4.341441 4.787122 4.471943 2.715621 3.040439 4.169393 2.196828 1.092336 3.456699 2.163067 3.930941 3.891117 3.417776 2.147033 4.870616 4.623613 4.451437 0.000000 4.982366 2.545529 5.250023 5.669657 6.528274 7.126046 4.034733 4.841827 4.667525 2.168552 3.438665 1.093805 3.920467 2.182269 6.262931 3.429090 4.469286 4.655048 5.744950 4.485674 4.352659 0.000000 2.924803 4.680932 4.644892 6.669625 6.902874 5.938084 5.072431 5.416942 6.475946 3.440283 2.179227 3.920657 1.093834 3.445250 5.803639 2.173993 4.506746 7.133834 7.028039 6.547277 2.487810 5.014294 0.000000 2.932538 4.550853 6.542932 7.615622 8.210971 8.116136 5.912805 6.614446 6.843764 3.445041 3.933016 2.176819 3.445768 1.093630 7.599021 2.180548 6.001488 7.022837 7.847048 6.614530 5.024431 2.523931 4.345905 0.000000 7.485864 5.528705 2.573594 4.268380 3.333380 1.015372 5.096745 3.930827 6.396369 5.387107 4.742290 6.415039 5.314284 6.844876 2.076465 6.344897 5.131632 6.646519 6.522680 7.240848 4.135041 7.091075 5.249451 7.778990 0.000000 9.035446 6.246909 3.296077 4.035418 2.694157 1.016007 5.688625 4.263368 6.719119 6.436541 6.080486 7.449105 6.838300 8.074124 2.052718 7.788097 5.964877 6.751207 6.727430 7.709029 5.484516 7.934045 6.906966 8.963603 1.763221 0.000000 0.8371676 0.2259895 0.1890497 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7260 NPrTT= 36950 LenC2= 6420 LenP2D= 21199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.52446450825 -1160.56089023767 -0.036425729422 -1160.70668817802 -0.145797940346 -1159.94551200441 0.761176173613 -1160.69048937109 -0.744977366687 -1160.78480789184 -0.094318520743 -1160.78528860068 -0.000480708845 -1160.78539378907 -0.000105188390 -1160.78540927712 -0.000015488049 -1160.78541424211 -0.000004964987 -1160.78564254825 -0.000228306145 -1160.78564271659 -0.000000168340 -1160.78564270309 0.000000013502 -1160.78564294399 -0.000000240902 -1160.78564295941 -0.000000015415 -1160.78564295990 -0.000000000487 -1160.78564296000 -0.000000000100 -1160.78564296002 -0.000000000025 -1160.78564296 18 1.157019444356e+03 -5.027358749446e+03 1.560218600934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44412251e-01 1.13944798e+00 9.61843712e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035831217 0.031422323 -0.007830617 0.001672564 -0.011674071 -0.001082676 -0.004087634 0.009474719 0.001721367 0.023894780 -0.043775329 0.013868268 -0.026130988 0.053287879 -0.013755527 0.003847210 -0.007116573 -0.015019411 -0.006181765 -0.006817250 -0.003093400 -0.002110726 0.006675981 0.008056748 -0.007260153 -0.010751828 0.003286269 0.006335041 -0.008236145 -0.007658819 -0.004676941 0.001718603 0.005036525 -0.002074825 0.000460525 0.000732856 -0.001229701 0.004973119 0.003110156 0.006879186 -0.001105381 -0.004429076 0.001113795 -0.010035428 0.005750899 -0.017379228 -0.016257141 0.003330253 -0.005132470 -0.002597558 -0.003699897 0.000024012 0.004253729 -0.001221326 -0.003269901 0.001105320 0.002987108 0.003218108 0.001405978 0.002773042 -0.001113566 0.001453368 0.001154605 -0.000767767 -0.002381765 -0.000307375 0.000588523 0.002410014 0.000677341 0.001829636 0.000070411 -0.000905082 0.003009432 0.002880395 0.007001913 -0.006827840 -0.000843894 -0.000484145 0.053287879 0.011839304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.80221928222 -1160.80292043598 -0.000701153753 -1160.80292439539 -0.000003959417 -1160.80292777569 -0.000003380294 -1160.80293205117 -0.000004275481 -1160.80316057692 -0.000228525745 -1160.80316073853 -0.000000161616 -1160.80316067172 0.000000066815 -1160.80316107112 -0.000000399404 -1160.80316108767 -0.000000016551 -1160.80316108779 -0.000000000121 -1160.80316108788 -0.000000000090 -1160.80316108789 -0.000000000002 -1160.80316109 13 1.156326887480e+03 -4.980390474165e+03 1.537241530536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97451 1.01053 1.08652 0.92876 1.78984 1.79498 1.80278 0.22844 0.22808 0.22769 0.75764 0.82255 0.91969 0.72513 0.82349 0.97907 1.13237 0.85929 0.94615 0.92163 1.03761 1.17883 1.20051 0.24218 0.37621 0.37903 1.13244 0.85920 0.96107 0.89484 1.14329 1.06409 1.20181 0.33914 0.25701 0.42027 1.16011 0.82990 0.91614 0.81759 0.91249 1.04467 0.85588 0.09773 0.24573 0.21727 1.16008 0.83001 0.91193 0.80565 1.05345 0.80444 0.96671 0.29615 0.01129 0.31009 1.15898 0.83148 0.81653 0.70980 1.04780 0.94858 1.17926 0.26879 0.17343 0.46548 1.17442 0.81402 0.74314 0.59431 0.77872 0.93538 0.84556 0.05050 0.06903 0.08550 1.17451 0.81390 0.79415 0.28988 0.90788 0.71702 0.88153 0.01144 0.03232 0.16630 1.17421 0.81430 0.72610 0.71130 0.93438 0.84538 0.94382 0.18316 0.12924 0.23122 1.17446 0.81407 0.77779 0.29202 0.81217 0.84508 0.87425 -0.03587 0.01556 0.05765 1.17432 0.81417 0.74977 0.51090 0.91397 0.87271 0.84985 0.12394 0.07227 0.22900 1.17435 0.81412 0.75133 0.54909 0.87318 0.90960 0.84242 0.06767 0.18662 0.19872 1.17438 0.81408 0.75204 0.53292 0.87204 0.90768 0.83498 -0.01006 0.18975 0.14905 1.17439 0.81412 0.75499 0.51251 0.90909 0.86591 0.83884 0.14812 -0.00818 0.17421 1.17447 0.81414 0.80046 0.17142 0.78489 0.89396 0.82898 0.17070 -0.00764 0.16845 1.17448 0.81403 0.74762 0.64618 0.80241 0.84802 0.88977 0.02108 0.03340 0.14164 0.51250 0.25651 0.50604 0.23925 0.50676 0.27157 0.50827 0.26038 0.51424 0.23412 0.51040 0.23076 0.51201 0.23691 0.51139 0.23163 0.48522 0.16666 0.48361 0.16265 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H -0.067569 -0.273818 -0.273176 -0.097506 -0.149801 -0.600112 -0.090573 0.211049 -0.693109 0.372823 -0.310903 -0.367106 -0.216850 -0.184021 0.200166 -0.118627 0.230994 0.254711 0.221669 0.231354 0.251642 0.258844 0.251083 0.256976 0.348124 0.353738 0.00000 -2.76595543e-01 1.14915004e+00 6.55534016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7030 2.9208 1.6662 3.4354 -118.8270 -87.1919 -96.3501 -21.1001 -4.2970 -3.1449 -18.0373 13.5978 4.4395 -21.1001 -4.2970 -3.1449 -84.5846 -9.2351 -12.5553 -78.5703 14.5496 -16.2040 -30.5152 -19.6603 -6.1820 29.6717 -5662.4664 -1395.0299 -390.6576 -792.1803 28.2875 -556.5100 96.7984 77.8664 126.0443 -1036.0817 -910.3807 -303.3671 0.7842 73.7514 -148.9068 0 -1160.8031611 7.386E-9 4.183E-5 -13.4102822,10.1096036,3.3006786,-15.6873887,-3.1947377,-2.3381487 C01 [X(C10H10Cl1N3O2)] -0.2765955 1.14915 0.655534 @ 0.000006484 0.000011857 0.000009864 -0.000012318 0.000000589 -0.000012475 0.000074313 0.000040907 0.000071263 -0.000092305 -0.000068807 -0.000042272 0.000099308 0.000022233 0.000036623 0.000014049 -0.000051238 -0.000025380 0.000024012 -0.000046220 -0.000002677 0.000009639 0.000071845 -0.000010596 -0.000026712 -0.000054451 -0.000043185 0.000008601 -0.000037219 -0.000030699 0.000023686 0.000041588 0.000024293 0.000036989 0.000042241 0.000002453 -0.000074074 -0.000073102 0.000003822 -0.000090242 -0.000044361 0.000030147 -0.000112616 -0.000066723 -0.000047486 0.000117894 0.000104351 -0.000004036 -0.000037540 -0.000004857 -0.000002899 -0.000005067 0.000007954 0.000000212 0.000005599 0.000008762 0.000012261 0.000015416 0.000014000 -0.000006383 0.000004959 0.000017334 0.000004205 0.000009391 0.000004332 -0.000006968 -0.000010677 0.000018615 0.000021145 0.000019219 0.000013824 -0.000006174 0.000005705 0.000018308 0.000006283 -0.000013715 0.000008238 0.000018660 229.57889999999986 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210702 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.57889999999986 0 1 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-648.inp" -scrdir="/scratch/" chk=000210702-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 000210702 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000056 0.127172 0.032922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.076707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.0189154267 188 436 188 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035726 0.000000 6.934019 3.182987 0.000000 8.683818 3.434281 2.286186 0.000000 8.994508 4.478532 2.299712 1.442307 0.000000 8.146496 5.401575 2.376127 3.560840 2.440976 0.000000 6.991851 1.493935 2.533061 2.558035 3.719479 4.857756 0.000000 7.508349 2.459691 1.442084 1.324832 2.241922 3.511690 1.499470 0.000000 8.238708 2.411923 3.836649 2.953791 4.360178 6.005191 1.531969 2.505100 0.000000 4.633716 1.407616 3.441094 4.432958 5.203136 5.513932 2.516043 3.290218 3.691003 0.000000 4.117159 2.511927 3.172006 4.797916 5.325060 5.088338 2.990385 3.521928 4.387598 1.416836 0.000000 4.110158 2.374384 4.700430 5.542554 6.293052 6.576097 3.765506 4.537083 4.695754 1.418445 2.456650 0.000000 2.796727 3.775042 4.312262 6.124038 6.501625 5.862851 4.401121 4.874962 5.765175 2.447119 1.414681 2.826853 0.000000 2.800251 3.684903 5.531214 6.718804 7.310171 7.187435 4.959516 5.648969 6.001824 2.451591 2.839401 1.408203 2.456403 0.000000 8.010991 4.303507 1.409187 2.217235 1.343776 1.363374 3.642662 2.212535 4.687288 4.680426 4.496794 5.820170 5.532774 6.648552 0.000000 1.826633 4.209796 5.354225 6.949754 7.385779 6.859855 5.194843 5.769959 6.431693 2.807085 2.436387 2.428214 1.405275 1.410212 6.510204 0.000000 6.679037 2.126358 2.717787 3.336630 4.321596 5.057885 1.107782 2.146276 2.181752 2.637386 2.646270 3.985644 3.991925 4.982459 3.994336 4.964517 0.000000 8.698233 2.669963 4.167524 2.790720 4.222527 6.141201 2.175205 2.747014 1.101055 4.071510 4.975683 4.890099 6.341625 6.272246 4.787940 6.873265 3.095812 0.000000 9.037735 3.390752 4.062086 3.016419 4.350805 6.072169 2.177935 2.780047 1.103164 4.583998 5.055520 5.699386 6.442829 6.958016 4.770540 7.255701 2.530762 1.785835 0.000000 8.104167 2.616985 4.669194 4.034908 5.429614 6.941778 2.162233 3.450329 1.102102 3.746776 4.519033 4.575754 5.796159 5.840900 5.660142 6.340364 2.504983 1.796528 1.798825 0.000000 4.959489 2.818340 2.526919 4.341441 4.787121 4.471942 2.715621 3.040439 4.169392 2.196828 1.092336 3.456698 2.163067 3.930941 3.891117 3.417776 2.147033 4.870616 4.623613 4.451437 0.000000 4.982366 2.545529 5.250023 5.669657 6.528275 7.126046 4.034733 4.841828 4.667525 2.168552 3.438664 1.093806 3.920467 2.182268 6.262930 3.429089 4.469286 4.655049 5.744950 4.485674 4.352659 0.000000 2.924803 4.680933 4.644892 6.669625 6.902875 5.938085 5.072431 5.416943 6.475946 3.440283 2.179227 3.920657 1.093834 3.445251 5.803639 2.173993 4.506747 7.133835 7.028040 6.547278 2.487811 5.014294 0.000000 2.932539 4.550854 6.542933 7.615623 8.210971 8.116137 5.912805 6.614446 6.843764 3.445041 3.933016 2.176819 3.445768 1.093630 7.599022 2.180549 6.001488 7.022837 7.847049 6.614531 5.024432 2.523931 4.345906 0.000000 7.485863 5.528705 2.573594 4.268381 3.333380 1.015372 5.096745 3.930827 6.396369 5.387107 4.742290 6.415038 5.314284 6.844876 2.076465 6.344896 5.131632 6.646519 6.522680 7.240848 4.135041 7.091075 5.249451 7.778990 0.000000 9.035445 6.246909 3.296076 4.035418 2.694157 1.016007 5.688625 4.263368 6.719118 6.436541 6.080486 7.449105 6.838300 8.074123 2.052718 7.788096 5.964877 6.751206 6.727429 7.709029 5.484515 7.934045 6.906966 8.963603 1.763221 0.000000 C10H10ClN3O2 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 0 229.57889999999986 AuxInfo=1/0/N:9,13,14,11,12,7,16,10,8,15,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26ClOON2N2NCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s2;s3s4s7;s7;s2;s10;s10;s11;s12;s3s5s6;s1s13s14;s7;s9;s9;s9;s11;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8371676 0.2259895 0.1890497 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= 7260 NPrTT= 36950 LenC2= 6420 LenP2D= 21199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.55711297858 -1160.58541859155 -0.028305612971 -1160.72277596594 -0.137357374391 -1160.05638975371 0.666386212225 -1160.72247320552 -0.666083451805 -1160.80242101927 -0.079947813754 -1160.80285708254 -0.000436063269 -1160.80293645221 -0.000079369668 -1160.80295082051 -0.000014368301 -1160.80295464797 -0.000003827462 -1160.80316407606 -0.000209428085 -1160.80316424823 -0.000000172173 -1160.80316418873 0.000000059504 -1160.80316455277 -0.000000364041 -1160.80316457110 -0.000000018333 -1160.80316457197 -0.000000000875 -1160.80316457208 -0.000000000106 -1160.80316457210 -0.000000000021 -1160.80316457 18 1.156326797860e+03 -4.980390121807e+03 1.537241243948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 3.38D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 1.39D+02 2.52D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 6.87D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 6.62D-04 4.47D-03. 65 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 1.12D-07 2.55D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 1.14D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 1.85D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.285 -14.647 144.217 -0.901 -12.943 94.109 338.175 -44.515 263.665 9.095 -48.884 182.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.300S 2017-11-20T19:19:33.000+01:00 -100.70144 -18.85890 -18.80387 -14.05595 -14.04355 -14.02979 -10.04637 -10.00198 -9.99646 -9.97852 -9.96562 -9.92692 -9.92560 -9.92265 -9.91912 -9.90078 -9.18046 -7.00621 -6.99243 -6.99223 -1.07125 -0.97740 -0.90939 -0.88699 -0.81060 -0.77887 -0.75934 -0.71709 -0.69628 -0.65963 -0.62849 -0.59301 -0.57957 -0.55958 -0.54013 -0.50856 -0.50416 -0.49112 -0.46421 -0.44932 -0.43684 -0.43496 -0.41411 -0.40215 -0.39410 -0.37158 -0.36531 -0.35957 -0.34649 -0.34066 -0.33338 -0.32575 -0.31791 -0.30675 -0.29357 -0.27238 -0.26816 -0.26536 -0.24333 -0.23397 -0.21867 -0.20023 -0.06571 -0.05409 -0.03905 -0.01450 -0.01342 0.01580 0.04526 0.06196 0.06779 0.08711 0.08895 0.09793 0.11161 0.11457 0.13222 0.14084 0.14757 0.15057 0.16201 0.16768 0.17947 0.18279 0.20128 0.20661 0.20754 0.22420 0.22753 0.25328 0.26066 0.27218 0.27881 0.28028 0.28664 0.29383 0.30869 0.32061 0.32296 0.33186 0.34211 0.34587 0.35241 0.36503 0.37014 0.37836 0.38793 0.39065 0.40083 0.40627 0.41116 0.41675 0.42292 0.43724 0.43997 0.45809 0.47220 0.48259 0.49857 0.50120 0.51324 0.51940 0.52694 0.54244 0.55503 0.60253 0.60898 0.61715 0.62859 0.64031 0.67784 0.68739 0.69455 0.72574 0.73035 0.75333 0.77008 0.78397 0.80665 0.83848 0.84890 0.87165 0.87990 0.89540 0.90444 0.93099 0.94008 0.95487 0.97121 0.98401 1.00587 1.03767 1.08479 1.09257 1.10886 1.12130 1.14825 1.18658 1.22093 1.26543 1.28654 1.31980 1.34074 1.36932 1.44329 1.45582 1.69379 1.79438 5.87631 5.90701 5.91101 8.80186 22.24815 22.38738 22.41415 22.49810 22.55716 22.57025 22.60747 22.62792 22.67472 22.75890 31.41657 31.45663 31.50260 41.46910 41.55816 217.70298 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H -0.067531 -0.273745 -0.273115 -0.097487 -0.149807 -0.600191 -0.090605 0.211104 -0.693081 0.372444 -0.310545 -0.367156 -0.216780 -0.183939 0.200180 -0.118717 0.230996 0.254696 0.221666 0.231354 0.251592 0.258818 0.251047 0.256929 0.348135 0.353740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N N C C C C C C C C C C -0.067531 -0.273745 -0.273115 -0.097487 -0.149807 0.101683 0.140391 0.211104 0.014635 0.372444 -0.058954 -0.108339 0.034268 0.072990 0.200180 -0.118717 0.00000 6.09170872e-02 1.03360967e+00 -8.68625431e-01 1.96285233e+02 -1.46471560e+01 1.44217288e+02 -9.00702518e-01 -1.29429121e+01 9.41085049e+01 -4.5585 -2.5778 -0.0020 0.0006 0.0022 5.8695 20.9380 26.0594 55.1525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8417 26.0099 55.1490 91.9229 119.2928 141.5666 165.1873 199.9030 224.4510 262.9362 268.3703 303.0400 322.1854 337.7714 362.7796 414.7442 416.7826 456.5884 465.7246 495.9268 498.1284 618.5630 625.5645 637.8194 673.7412 694.3563 695.2076 740.4922 762.3372 797.6243 821.9691 864.6812 873.0287 884.9646 924.1348 938.3947 950.9827 990.7247 1006.2907 1030.8849 1064.0788 1073.0231 1097.5577 1111.6927 1154.6190 1175.8951 1207.2980 1289.5439 1296.9106 1313.3934 1359.4142 1369.5313 1395.7513 1404.4834 1457.6770 1469.2010 1471.4280 1505.5708 1575.4319 1584.9934 1600.9878 1642.9750 3000.4422 3013.2558 3113.5745 3128.7211 3159.6965 3161.0306 3178.9516 3184.8364 3575.8952 3722.4586 9.2694 5.3642 5.0132 6.7195 5.1617 5.2270 3.8580 1.1746 6.8855 3.8004 4.1655 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