Gaussian 09 GINC-KIMIK2031 CBGUSER 000271996 EM64L-G09RevD.01 15-Mar-2018 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 188.0965999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5642.inp" -scrdir="/scratch/" chk=000271996.chk nprocshared=4 mem=7GB #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 000271996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 10 11 12 13 14 12 14 23 13 14 24 8 9 12 13 10 15 16 11 17 18 19 20 21 22 1.4397 1.4397 1.2101 1.2092 1.2098 1.4244 1.4197 1.0351 1.4215 1.4202 1.0348 1.5482 1.5482 1.5322 1.5368 1.5337 1.1052 1.1151 1.5337 1.1151 1.1052 1.1053 1.1073 1.1073 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 12 12 14 13 13 14 8 8 8 9 9 12 7 7 7 10 10 15 7 7 7 11 11 17 1 1 1 8 8 19 1 1 1 9 9 21 2 2 5 3 3 6 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 23 23 14 24 24 9 12 13 12 13 13 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 5 7 7 6 7 7 5 6 6 112.6595 126.5491 117.181 116.2698 126.1929 117.3874 116.4197 110.2611 108.7474 106.6852 108.7494 106.6834 115.6481 111.568 111.0358 108.4478 110.4877 108.6646 106.4532 111.568 108.4489 111.0366 108.6645 110.4867 106.4525 110.5406 102.2632 109.2265 112.0286 111.9972 110.3434 110.5406 109.227 102.2634 111.9968 112.0279 110.3441 116.8287 125.1701 118.0012 117.6781 123.9867 118.3352 122.4046 122.3219 115.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 11 10 10 10 14 14 23 23 12 12 23 23 14 14 24 24 13 13 24 24 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 19 20 9 21 22 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 2 5 2 5 2 5 3 6 3 6 3 6 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 -61.8419 178.73 61.8203 61.8422 -61.8197 -178.7304 -179.9803 0.0225 0.0069 -179.9903 179.984 -0.0164 -0.0033 179.9964 -179.987 0.0155 0.0045 -179.993 179.9957 -0.004 0.0041 -179.9955 -49.0277 -172.7556 70.6173 70.1233 -53.6046 -170.2318 -164.5024 71.7697 -44.8574 49.028 -70.6175 172.755 -70.1218 170.2328 53.6053 164.5038 44.8584 -71.7691 -60.0518 119.9451 60.041 -119.9621 179.9941 -0.0089 58.9226 -121.0801 -58.9325 121.0649 179.9945 -0.0082 54.8999 168.2463 -67.1485 178.9372 -67.7164 56.8888 -64.6169 48.7295 173.3348 -54.9006 67.1481 -168.2468 64.6174 -173.334 -48.7289 -178.9381 -56.8894 67.7157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5170 LenP2D= 18197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.47D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00087884 0.00000044 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.77385 2.79032 2.38007 2.37468 2.36918 2.66587 2.65852 1.93827 2.66190 2.65817 1.93788 3.01324 2.95098 2.89884 2.91604 2.90771 2.09303 2.08965 2.91493 2.08592 2.09116 2.08410 2.09817 2.08930 2.08310 1.92344 2.22538 2.03506 2.01873 2.22256 2.03977 2.01916 1.89732 1.87150 1.83297 1.96216 1.91361 1.97962 1.94727 1.92816 1.86317 1.93547 1.89674 1.89045 1.98981 1.85880 1.91399 1.91182 1.90520 1.88095 1.93020 1.84010 1.92380 1.91825 1.94684 1.90150 1.95100 1.91342 1.82827 1.93651 1.91626 1.91536 2.08171 2.16433 2.03479 2.09313 2.14886 2.03835 2.14739 2.14792 1.98735 -1.11901 3.09153 1.04197 1.05278 -1.10210 3.12691 -2.98330 0.22914 0.05737 -3.01338 3.10859 0.00060 0.06711 -3.04088 3.02759 -0.19252 -0.04837 3.01471 -3.12787 -0.01989 -0.05125 3.05674 -0.85163 -3.01318 1.21819 1.27383 -0.88771 -2.93953 -2.89854 1.22310 -0.82871 0.80102 -1.30938 2.94308 -1.26820 2.90459 0.87386 2.79581 0.68541 -1.34531 -1.45998 1.60705 0.62434 -2.59181 2.80783 -0.40832 1.41545 -1.64488 -0.62031 2.60254 -2.82964 0.39321 1.03107 3.05563 -1.11659 -3.09470 -1.07015 1.04082 -1.01860 1.00596 3.11692 -0.91789 1.22389 -2.93903 1.16270 -2.97870 -0.85844 -3.06474 -0.92296 1.19730 -0.00063 -0.00049 -0.00056 -0.00004 0.00098 0.00013 -0.00002 0.00004 -0.00012 -0.00011 0.00002 -0.00115 -0.00056 0.00043 -0.00004 0.00016 -0.00031 -0.00004 0.00013 0.00015 -0.00001 0.00006 -0.00013 0.00041 -0.00001 -0.00027 -0.00029 0.00022 0.00007 -0.00009 0.00001 0.00008 0.00018 0.00024 -0.00003 -0.00052 -0.00011 0.00028 0.00007 0.00012 0.00002 -0.00028 0.00003 0.00005 -0.00039 0.00035 0.00014 0.00003 -0.00002 -0.00009 0.00017 -0.00005 -0.00009 0.00014 -0.00028 0.00013 0.00028 -0.00006 -0.00009 -0.00009 -0.00003 -0.00001 0.00037 -0.00015 -0.00020 0.00003 0.00015 -0.00016 -0.00021 -0.00025 0.00047 0.00034 0.00011 0.00003 0.00006 0.00002 0.00011 0.00032 -0.00002 0.00027 -0.00007 0.00024 -0.00009 0.00029 -0.00005 -0.00037 -0.00005 -0.00029 0.00003 -0.00023 0.00011 -0.00032 0.00002 -0.00004 0.00018 0.00005 -0.00042 -0.00020 -0.00033 0.00001 0.00023 0.00010 0.00012 0.00008 -0.00007 0.00002 -0.00002 -0.00018 0.00013 0.00008 -0.00007 -0.00012 0.00026 -0.00004 0.00033 -0.00039 -0.00001 -0.00007 -0.00039 -0.00021 -0.00054 0.00035 0.00003 -0.00013 0.00000 0.00007 -0.00012 0.00000 0.00008 -0.00021 -0.00009 -0.00001 -0.00022 -0.00017 -0.00026 -0.00001 0.00005 -0.00004 -0.00012 -0.00006 -0.00015 -0.00003 0.00000 -0.00004 -0.00005 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00016 0.00001 -0.00002 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00010 0.00001 -0.00003 0.00014 0.00017 -0.00021 -0.00011 0.00001 0.00006 -0.00007 -0.00001 0.00013 -0.00022 0.00011 0.00000 0.00016 -0.00018 0.00015 0.00009 0.00017 -0.00009 0.00002 -0.00010 -0.00007 0.00000 -0.00009 0.00022 -0.00015 0.00007 -0.00002 0.00001 0.00011 -0.00013 0.00002 0.00005 -0.00009 0.00001 0.00002 -0.00004 0.00029 0.00012 0.00016 -0.00001 0.00024 0.00020 0.00080 0.00090 0.00018 0.00028 -0.00036 -0.00006 0.00025 0.00056 -0.00027 -0.00056 -0.00001 -0.00030 0.00018 -0.00013 -0.00008 -0.00039 -0.00048 -0.00031 -0.00051 -0.00036 -0.00020 -0.00040 -0.00061 -0.00045 -0.00065 0.00073 0.00058 0.00035 0.00070 0.00055 0.00031 0.00073 0.00058 0.00035 -0.00148 -0.00160 -0.00152 -0.00163 -0.00134 -0.00145 0.00112 0.00142 0.00117 0.00147 0.00100 0.00131 -0.00001 0.00026 0.00011 -0.00013 0.00014 -0.00001 -0.00002 0.00026 0.00011 -0.00053 -0.00075 -0.00084 -0.00041 -0.00064 -0.00072 -0.00025 -0.00047 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00005 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00016 0.00001 -0.00002 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00010 0.00001 -0.00003 0.00014 0.00017 -0.00021 -0.00011 0.00001 0.00006 -0.00007 -0.00001 0.00013 -0.00022 0.00011 0.00000 0.00016 -0.00018 0.00015 0.00009 0.00017 -0.00009 0.00002 -0.00010 -0.00007 0.00000 -0.00009 0.00022 -0.00015 0.00007 -0.00002 0.00001 0.00011 -0.00013 0.00002 0.00005 -0.00009 0.00001 0.00002 -0.00004 0.00029 0.00012 0.00016 -0.00001 0.00024 0.00020 0.00080 0.00090 0.00018 0.00028 -0.00036 -0.00006 0.00025 0.00056 -0.00027 -0.00056 -0.00001 -0.00030 0.00018 -0.00013 -0.00008 -0.00039 -0.00048 -0.00031 -0.00051 -0.00036 -0.00020 -0.00040 -0.00061 -0.00045 -0.00065 0.00073 0.00058 0.00035 0.00070 0.00055 0.00031 0.00073 0.00058 0.00035 -0.00148 -0.00160 -0.00152 -0.00163 -0.00134 -0.00145 0.00112 0.00142 0.00117 0.00147 0.00100 0.00131 -0.00001 0.00026 0.00011 -0.00013 0.00014 -0.00001 -0.00002 0.00026 0.00011 -0.00053 -0.00075 -0.00084 -0.00041 -0.00064 -0.00072 -0.00025 -0.00047 -0.00055 2.77382 2.79032 2.38003 2.37464 2.36913 2.66587 2.65855 1.93827 2.66190 2.65819 1.93788 3.01323 2.95082 2.89886 2.91602 2.90778 2.09303 2.08965 2.91495 2.08590 2.09115 2.08409 2.09820 2.08929 2.08309 1.92342 2.22533 2.03506 2.01874 2.22252 2.03977 2.01919 1.89722 1.87152 1.83294 1.96230 1.91378 1.97941 1.94716 1.92818 1.86323 1.93540 1.89673 1.89058 1.98959 1.85891 1.91400 1.91199 1.90502 1.88110 1.93028 1.84027 1.92371 1.91827 1.94673 1.90143 1.95100 1.91333 1.82849 1.93636 1.91633 1.91533 2.08172 2.16444 2.03465 2.09315 2.14891 2.03826 2.14740 2.14794 1.98732 -1.11872 3.09165 1.04213 1.05277 -1.10186 3.12710 -2.98251 0.23004 0.05755 -3.01310 3.10823 0.00054 0.06736 -3.04032 3.02732 -0.19308 -0.04837 3.01441 -3.12769 -0.02002 -0.05132 3.05635 -0.85211 -3.01349 1.21768 1.27347 -0.88791 -2.93993 -2.89915 1.22265 -0.82936 0.80175 -1.30880 2.94342 -1.26750 2.90514 0.87418 2.79655 0.68599 -1.34497 -1.46147 1.60546 0.62282 -2.59344 2.80649 -0.40978 1.41657 -1.64346 -0.61914 2.60401 -2.82863 0.39452 1.03106 3.05588 -1.11649 -3.09483 -1.07001 1.04081 -1.01861 1.00621 3.11703 -0.91842 1.22313 -2.93987 1.16229 -2.97934 -0.85916 -3.06499 -0.92343 1.19675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001147 0.000248 0.004074 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.363693e-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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 10 11 12 13 14 12 14 23 13 14 24 8 9 12 13 10 15 16 11 17 18 19 20 21 22 1.4679 1.4766 1.2595 1.2566 1.2537 1.4107 1.4068 1.0257 1.4086 1.4066 1.0255 1.5945 1.5616 1.534 1.5431 1.5387 1.1076 1.1058 1.5425 1.1038 1.1066 1.1029 1.1103 1.1056 1.1023 -DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 12 12 14 13 13 14 8 8 8 9 9 12 7 7 7 10 10 15 7 7 7 11 11 17 1 1 1 8 8 19 1 1 1 9 9 21 2 2 5 3 3 6 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 23 23 14 24 24 9 12 13 12 13 13 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 5 7 7 6 7 7 5 6 6 110.2048 127.505 116.6006 115.6647 127.3432 116.8701 115.6896 108.7083 107.2293 105.0213 112.4234 109.6419 113.424 111.5705 110.4755 106.7518 110.8944 108.6752 108.3145 114.0075 106.5014 109.6636 109.5394 109.1601 107.7706 110.5923 105.4299 110.2255 109.9076 111.5456 108.9482 111.784 109.6309 104.7523 110.954 109.7938 109.7418 119.2733 124.0067 116.5846 119.9274 123.1208 116.7886 123.0365 123.067 113.8669 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 10 10 10 14 14 23 23 12 12 23 23 14 14 24 24 13 13 24 24 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 19 20 9 21 22 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 2 5 2 5 2 5 3 6 3 6 3 6 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 -64.1147 177.1315 59.7005 60.3199 -63.1457 179.1585 -170.9307 13.1286 3.2868 -172.6539 178.1093 0.0343 3.8454 -174.2295 173.4682 -11.0305 -2.7711 172.7302 -179.2137 -1.1394 -2.9362 175.1381 -48.795 -172.6426 69.7971 72.9853 -50.8622 -168.4225 -166.0739 70.0785 -47.4818 45.8951 -75.022 168.6259 -72.6622 166.4206 50.0686 160.1884 39.2712 -77.0808 -83.6508 92.0773 35.7723 -148.4995 160.8767 -23.3951 81.0996 -94.2449 -35.541 149.1145 -162.1262 22.5293 59.0761 175.0745 -63.9761 -177.3133 -61.3148 59.6345 -58.3613 57.6372 178.5865 -52.5913 70.1235 -168.3941 66.6181 -170.6671 -49.1848 -175.5967 -52.8819 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.517970 0.000000 4.491365 4.820480 0.000000 7.044803 4.553033 4.559752 0.000000 5.039085 2.246994 4.073866 2.306459 0.000000 5.420552 4.081512 2.253825 2.306059 2.398789 0.000000 2.908561 2.438845 2.429298 4.206496 2.534956 2.540936 0.000000 2.444227 3.019197 2.954762 5.247237 3.585268 3.568659 1.548225 0.000000 2.444226 3.019155 2.954794 5.247164 3.585423 3.568507 1.548218 2.540497 0.000000 1.439659 2.998922 4.308871 6.413053 4.417893 4.937322 2.548518 1.533686 2.905162 0.000000 1.439658 2.998875 4.308893 6.412993 4.418006 4.937217 2.548512 2.905160 1.533687 2.396289 0.000000 3.635744 1.210064 3.735514 3.632420 1.424397 2.877679 1.532239 2.503921 2.503946 3.084738 3.084752 0.000000 4.187279 3.743838 1.209178 3.626930 2.869025 1.421534 1.536818 2.474892 2.474857 3.842817 3.842795 2.597703 0.000000 5.845151 3.585996 3.588585 1.209763 1.419671 1.420237 2.996734 4.083975 4.083938 5.248255 5.248225 2.540242 2.534204 0.000000 3.400626 3.226127 3.392658 4.987210 3.496121 3.582257 2.201592 1.105242 3.507450 2.181820 3.900256 2.708161 2.824013 3.935462 0.000000 2.729802 4.082531 2.546030 5.803166 4.431999 3.828374 2.175568 1.115108 2.854613 2.165709 3.347191 3.460981 2.562204 4.660977 1.778530 0.000000 2.729803 4.082503 2.546086 5.803106 4.432142 3.828236 2.175576 2.854629 1.115108 3.347200 2.165709 3.461009 2.562183 4.660954 3.875388 2.718128 0.000000 3.400614 3.226062 3.392721 4.987098 3.496409 3.582019 2.201594 3.507456 1.105240 3.900256 2.181806 2.708212 2.823978 3.935416 4.361615 3.875376 1.778522 0.000000 1.992581 4.013005 4.918394 7.302220 5.394842 5.765424 3.514116 2.201278 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0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749002 0.000000 4.584025 4.826263 0.000000 7.045969 4.639213 4.645626 0.000000 5.068916 2.305213 4.084892 2.339677 0.000000 5.410295 4.088216 2.308579 2.339847 2.357794 0.000000 2.994765 2.469938 2.465635 4.229340 2.506029 2.514893 0.000000 2.472032 3.225807 3.156472 4.872069 3.317735 3.309696 1.594536 0.000000 2.500027 2.959768 2.887863 5.604049 3.795237 3.771462 1.561589 2.564849 0.000000 1.467861 3.247164 4.471450 6.097296 4.205182 4.744033 2.591168 1.538691 2.920324 0.000000 1.476576 3.088288 4.284185 6.711985 4.633016 5.084410 2.603452 2.932165 1.542515 2.414961 0.000000 3.781834 1.259479 3.737885 3.661431 1.410717 2.839793 1.534002 2.518871 2.572786 3.131040 3.240710 0.000000 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0.000000 2.124681 2.607176 5.127814 5.984489 3.906653 4.997476 2.887216 2.203440 3.298493 1.110304 2.669542 2.847848 4.314229 4.919387 2.557195 3.101510 4.037976 4.059705 1.801192 0.000000 2.121219 2.463852 5.006038 6.680368 4.432947 5.384171 2.953135 3.379892 2.195793 2.689230 1.105611 3.033748 4.404029 5.496518 4.213658 4.026612 3.096846 2.480149 3.654336 2.465219 0.000000 2.055323 4.061370 4.806002 7.670827 5.641785 5.926255 3.538032 3.891215 2.178553 3.331259 1.102330 4.258149 4.662620 6.425985 4.949043 4.061782 2.443073 2.563413 4.103672 3.656814 1.805782 0.000000 5.730743 2.493127 5.104178 2.538568 1.025687 3.276158 3.428437 4.133679 4.612768 4.812074 5.278916 2.082777 3.858173 2.069084 3.764868 5.069393 5.457150 4.593683 5.614575 4.304008 4.888372 6.293355 0.000000 6.247616 5.106912 2.505574 2.538895 3.276703 1.025484 3.438989 4.116278 4.580655 5.611964 5.959013 3.862840 2.083644 2.069029 3.920684 4.153125 4.578130 4.757447 6.247286 5.948668 6.338030 6.734563 4.106903 0.000000 1.2462038 0.5372285 0.4529338 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5153 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -720.039415021025 -719.669269258621 0.370145762404 -720.154664149036 -0.485394890415 -720.399395379451 -0.244731230415 -720.401646503637 -0.002251124186 -720.402942774846 -0.001296271209 -720.403065879214 -0.000123104368 -720.403097032665 -0.000031153451 -720.403106758982 -0.000009726317 -720.403169115089 -0.000062356107 -720.403169040567 0.000000074522 -720.403169494461 -0.000000453894 -720.403169512711 -0.000000018251 -720.403169530903 -0.000000018191 -720.403169532026 -0.000000001123 -720.403169532081 -0.000000000055 -720.403169532097 -0.000000000016 -720.403169532080 0.000000000017 -720.403169532 18 7.178574907753e+02 -3.598464605524e+03 1.203827343706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51307217e-01 1.54550094e-01 -5.20889326e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018122400 -0.008499303 0.003337979 0.047329372 0.057668247 -0.002226395 0.023981911 -0.067271548 0.012249614 -0.065539479 0.012476763 -0.009686172 -0.000646151 -0.015016292 0.002014951 0.005595112 0.013725185 -0.001249314 -0.012099894 -0.000419213 -0.001344184 0.010251399 -0.010016106 -0.010168665 0.007427299 -0.006495424 0.014606183 0.006242721 0.001646425 -0.010611936 0.003580315 0.004633711 0.010884844 -0.054405128 -0.042299106 -0.000727347 -0.033922201 0.055489863 -0.011818872 0.056449656 -0.011389505 0.008435304 -0.001204982 0.001703348 -0.000957922 -0.002020437 0.005705349 0.002144708 -0.001282430 0.004862439 -0.003977362 -0.001325104 0.001835472 0.000145977 -0.005923549 0.001278608 -0.005360421 -0.000601567 -0.000841960 -0.003706609 -0.001442612 0.000235570 0.003527534 -0.006993778 0.002470885 0.003269171 0.002914711 -0.007811451 0.001429509 0.005512416 0.006328044 -0.000210572 0.067271548 0.020482433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.418063764737 -720.418064181789 -0.000000417052 -720.418288918302 -0.000224736512 -720.418286258629 0.000002659672 -720.418289681284 -0.000003422655 -720.418289641924 0.000000039361 -720.418289702789 -0.000000060866 -720.418289705150 -0.000000002361 -720.418289705427 -0.000000000276 -720.418289705436 -0.000000000009 -720.418289705443 -0.000000000007 -720.418289705 11 7.172354688068e+02 -3.579723347727e+03 1.194772853889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 V V V V V V V V V V V V V V V V V V V -18.786839 -18.786736 -18.785803 -18.766288 -14.083813 -14.083463 -10.082935 -10.053929 -10.052663 -9.975259 -9.954354 -9.944347 -9.937007 -9.919278 -1.025332 -0.998526 -0.996491 -0.938496 -0.910718 -0.873038 -0.780916 -0.709764 -0.666706 -0.638213 -0.624185 -0.596185 -0.572130 -0.543674 -0.511205 -0.475654 -0.463607 -0.452348 -0.437632 -0.423796 -0.416258 -0.410858 -0.402715 -0.398825 -0.388116 -0.372645 -0.361922 -0.355974 -0.348054 -0.330772 -0.308816 -0.282168 -0.278439 -0.276356 -0.275093 -0.251082 -0.238694 -0.209701 -0.109610 -0.073548 -0.020075 0.030060 0.045703 0.056935 0.071600 0.079040 0.094992 0.107925 0.108567 0.119739 0.126100 0.127270 0.139622 0.146498 0.152581 0.158309 0.164022 0.173949 0.181931 0.188681 0.207913 0.210034 0.224090 0.233450 0.268053 0.272501 0.275707 0.283990 0.288084 0.296416 0.306876 0.315041 0.320727 0.334521 0.353065 0.366746 0.368730 0.381878 0.400490 0.416902 0.417745 0.425445 0.447593 0.471064 0.476027 0.483120 0.493905 0.513519 0.526849 0.534360 0.556580 0.578433 0.592193 0.624339 0.675350 0.688885 0.703195 0.746191 0.752828 0.773503 0.783689 0.791650 0.823838 0.833635 0.843258 0.857625 0.865815 0.883503 0.908691 0.924973 0.937401 0.946632 0.977979 1.004401 1.036768 1.065951 1.097856 1.108203 1.120752 1.140026 1.151560 1.178884 1.205522 1.227110 1.277216 1.383476 1.396993 1.480846 1.605355 1.679645 1.708127 1.729908 22.298404 22.378559 22.461950 22.514464 22.552824 22.619203 22.627979 22.663216 31.422174 31.448013 41.493172 41.517939 41.520714 41.540069 29.117394 29.116611 29.116801 29.118097 22.043087 22.043069 15.958996 15.956531 15.956192 15.957042 15.958536 15.958604 15.956512 15.956522 2.291482 2.550108 2.593525 2.432554 2.347048 2.215159 1.585531 1.472057 1.871685 1.693170 1.874726 1.490386 1.525431 1.446321 1.525974 1.615489 1.307854 1.262885 1.315674 1.748454 2.010679 1.595127 1.763469 2.378489 1.908281 1.563445 1.247282 1.719746 1.406028 1.290554 1.469974 2.083791 2.219657 2.355488 2.287804 2.198514 2.463464 2.276434 2.230076 2.256907 2.342950 1.515135 1.748899 1.594518 1.713604 1.200703 1.632341 1.576503 1.743564 1.871170 1.526022 1.712562 1.935270 1.739765 1.600076 1.340514 1.445126 1.547991 1.697554 1.613963 1.273669 1.426910 2.000450 1.520348 1.430462 2.013233 1.447527 2.268631 1.698380 1.481997 2.101327 1.619660 1.589629 1.528945 2.039260 2.308250 2.478969 2.094403 2.135525 3.043306 1.990161 2.802816 2.932764 2.827603 2.949415 2.196227 2.046561 1.967574 1.982252 2.012898 2.253604 2.262005 2.229113 2.192737 2.569470 2.406005 2.603777 2.726989 2.711679 2.801080 2.633796 2.868554 2.552864 2.837045 2.720587 2.740024 2.665535 2.800422 2.793685 2.844646 2.987661 2.851635 3.028703 3.080143 2.746262 2.822623 2.906396 2.713378 2.786635 2.754417 2.714046 2.873165 2.773299 3.036153 2.911492 3.701790 3.587135 3.138794 5.095081 5.151907 5.209666 5.236958 57.400280 57.404545 57.397766 57.404191 57.411071 57.399353 57.375277 57.390714 80.074291 80.076026 105.846593 105.843813 105.845891 105.841484 7.172354688068D+02 PT2869.400S 2018-03-15T05:06:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C H H H H H H H H H H -0.211840 -0.188659 -0.175065 -0.185477 -0.410207 -0.400171 0.079341 -0.457389 -0.457292 -0.345584 -0.345665 0.191463 0.153432 0.150488 0.218379 0.262550 0.262542 0.218358 0.222892 0.233183 0.233220 0.222880 0.363010 0.365609 0.00000 -14.08346 -10.08293 -10.05393 -10.05266 -9.97526 -9.95435 -9.94435 -9.93701 -9.91928 -1.02533 -0.99853 -0.99649 -0.93850 -0.91072 -0.87304 -0.78092 -0.70976 -0.66671 -0.63821 -0.62419 -0.59618 -0.57213 -0.54367 -0.51121 -0.47565 -0.46361 -0.45235 -0.43763 -0.42380 -0.41626 -0.41086 -0.40271 -0.39882 -0.38812 -0.37264 -0.36192 -0.35597 -0.34805 -0.33077 -0.30882 -0.28217 -0.27844 -0.27636 -0.27509 -0.25108 -0.23869 -0.20970 -0.10961 -0.07355 -0.02007 0.03006 0.04570 0.05693 0.07160 0.07904 0.09499 0.10792 0.10857 0.11974 0.12610 0.12727 0.13962 0.14650 0.15258 0.15831 0.16402 0.17395 0.18193 0.18868 0.20791 0.21003 0.22409 0.23345 0.26805 0.27250 0.27571 0.28399 0.28808 0.29642 0.30688 0.31504 0.32073 0.33452 0.35306 0.36675 0.36873 0.38188 0.40049 0.41690 0.41775 0.42544 0.44759 0.47106 0.47603 0.48312 0.49391 0.51352 0.52685 0.53436 0.55658 0.57843 0.59219 0.62434 0.67535 0.68889 0.70319 0.74619 0.75283 0.77350 0.78369 0.79165 0.82384 0.83363 0.84326 0.85762 0.86581 0.88350 0.90869 0.92497 0.93740 0.94663 0.97798 1.00440 1.03677 1.06595 1.09786 1.10820 1.12075 1.14003 1.15156 1.17888 1.20552 1.22711 1.27722 1.38348 1.39699 1.48085 1.60536 1.67965 1.70813 1.72991 22.29840 22.37856 22.46195 22.51446 22.55282 22.61920 22.62798 22.66322 31.42217 31.44801 41.49317 41.51794 41.52071 41.54007 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 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0.51187 0.25005 0.51622 0.26374 0.47962 0.15260 0.47958 0.15054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C H H H H H H H H H H -0.230421 -0.213379 -0.202252 -0.215102 -0.381353 -0.375014 0.074244 -0.430750 -0.446834 -0.330569 -0.338803 0.174557 0.157702 0.155666 0.215901 0.263512 0.262854 0.217698 0.228003 0.218555 0.238087 0.220041 0.367780 0.369876 0.00000 -2.35737913e-01 1.38888805e-01 -2.62613764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5992 0.3530 -0.6675 0.9640 -97.0875 -88.9787 -77.6265 0.9665 -4.7165 2.3522 -9.1899 -1.0812 10.2711 0.9665 -4.7165 2.3522 -5.0214 5.7830 -7.8258 -20.5539 -10.9066 16.3907 18.6070 2.0851 -24.0042 -2.3201 -2387.8361 -796.9275 -476.4709 39.9583 -273.5978 -61.7255 47.6395 -167.7500 43.8760 -399.0045 -404.6106 -208.9383 26.6215 -39.9243 -12.9339 0 -720.4182897 5.717E-9 5.213E-4 -6.8324836,-0.8038147,7.6362983,0.718573,-3.5066381,1.7488306 C01 [X(C8H10N2O4)] -0.2357379 0.1388888 -0.2626138 @ -0.000248585 0.000542860 0.000074655 -0.000336020 -0.000583779 0.000488760 -0.000183472 0.000133955 0.000280100 -0.000666757 -0.000000778 -0.000908999 -0.000320702 0.000142257 -0.000182649 -0.000212614 0.000098799 -0.000100322 0.000688542 -0.000506682 -0.001598377 -0.001049739 -0.000086660 0.001312057 -0.001118980 -0.000126935 -0.000264619 0.000536279 -0.000059770 -0.000013674 0.000087680 -0.000663057 -0.000662871 0.000883781 0.001245925 -0.000414051 0.000468847 -0.000491688 -0.000458510 0.000948697 -0.000041539 0.001883336 0.000332848 0.000157593 0.000194560 0.000079970 0.000054633 -0.000098453 0.000134384 -0.000102215 0.000164860 0.000191867 -0.000025011 0.000117908 0.000104196 -0.000114124 0.000048159 -0.000108779 -0.000131405 0.000170139 -0.000100127 0.000394958 -0.000121288 -0.000052486 0.000203837 0.000098633 -0.000074498 0.000004997 -0.000024947 0.000015669 -0.000046168 0.000015594 188.0965999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271996 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6571.inp" -scrdir="/scratch/" chk=000271996-Freq.chk nprocshared=4 mem=7GB #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 000271996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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| 0.001864 0.000532 0.064776 0.023177 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.446021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.2967577192 160 376 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749002 0.000000 4.584025 4.826264 0.000000 7.045969 4.639213 4.645626 0.000000 5.068916 2.305213 4.084893 2.339676 0.000000 5.410294 4.088216 2.308578 2.339847 2.357794 0.000000 2.994764 2.469938 2.465635 4.229339 2.506030 2.514893 0.000000 2.472032 3.225807 3.156472 4.872068 3.317735 3.309695 1.594535 0.000000 2.500027 2.959768 2.887864 5.604049 3.795237 3.771462 1.561589 2.564848 0.000000 1.467861 3.247164 4.471451 6.097295 4.205183 4.744032 2.591168 1.538692 2.920324 0.000000 1.476576 3.088288 4.284186 6.711984 4.633016 5.084409 2.603452 2.932164 1.542515 2.414961 0.000000 3.781833 1.259479 3.737886 3.661430 1.410717 2.839792 1.534002 2.518871 2.572786 3.131040 3.240709 0.000000 4.258946 3.744529 1.256629 3.658532 2.835317 1.408617 1.543102 2.489806 2.537659 3.868217 3.909399 2.572224 0.000000 5.833831 3.631304 3.633437 1.253716 1.406829 1.406642 2.978254 3.735109 4.358069 4.969659 5.473167 2.527036 2.523223 0.000000 3.435356 3.481589 3.636979 4.314806 3.046307 3.163313 2.237153 1.107582 3.531716 2.193153 3.940847 2.690716 2.813809 3.341003 0.000000 2.697927 4.236139 2.775799 5.412029 4.172530 3.548472 2.186720 1.105795 2.838169 2.163329 3.310090 3.451557 2.561294 4.306553 1.794223 0.000000 2.807130 4.028374 2.401877 6.060565 4.548562 3.951692 2.153179 2.875857 1.103819 3.393696 2.176395 3.478704 2.565363 4.836672 3.886611 2.707944 0.000000 3.442555 2.995927 3.288598 5.640405 3.868433 3.976881 2.196831 3.525996 1.106591 3.888794 2.173559 2.746921 2.921700 4.454710 4.377947 3.872011 1.785655 0.000000 2.057260 4.248573 5.138632 6.759269 5.044183 5.459466 3.548286 2.177040 3.920039 1.102856 3.339407 4.117504 4.643902 5.707116 2.539385 2.480912 4.219502 4.937746 0.000000 2.124681 2.607176 5.127815 5.984489 3.906653 4.997475 2.887216 2.203441 3.298493 1.110304 2.669541 2.847848 4.314229 4.919387 2.557195 3.101511 4.037976 4.059704 1.801193 0.000000 2.121219 2.463853 5.006039 6.680368 4.432947 5.384170 2.953135 3.379892 2.195792 2.689230 1.105610 3.033748 4.404028 5.496518 4.213658 4.026612 3.096846 2.480149 3.654335 2.465219 0.000000 2.055323 4.061371 4.806002 7.670827 5.641786 5.926254 3.538032 3.891215 2.178552 3.331260 1.102331 4.258149 4.662620 6.425984 4.949043 4.061782 2.443072 2.563412 4.103672 3.656814 1.805782 0.000000 5.730743 2.493127 5.104178 2.538568 1.025686 3.276158 3.428436 4.133679 4.612767 4.812074 5.278916 2.082776 3.858172 2.069084 3.764868 5.069393 5.457150 4.593683 5.614575 4.304008 4.888372 6.293355 0.000000 6.247616 5.106912 2.505574 2.538895 3.276703 1.025484 3.438989 4.116278 4.580655 5.611964 5.959012 3.862840 2.083644 2.069030 3.920685 4.153126 4.578129 4.757447 6.247286 5.948669 6.338030 6.734562 4.106902 0.000000 C8H10N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,7,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:24OO1O1O1NNCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2s5s7;s3s6s7;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2462037 0.5372286 0.4529339 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= 5460 NPrTT= 28290 LenC2= 5153 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.42D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -720.038987735607 -720.089639802340 -0.050652066732 -720.312334552318 -0.222694749978 -719.748619006247 0.563715546071 -720.374281821222 -0.625662814975 -720.417326309880 -0.043044488658 -720.417999782057 -0.000673472177 -720.418103953179 -0.000104171121 -720.418140433393 -0.000036480215 -720.418143655413 -0.000003222019 -720.418278542317 -0.000134886905 -720.418277975202 0.000000567115 -720.418278768724 -0.000000793522 -720.418278765562 0.000000003162 -720.418278784193 -0.000000018631 -720.418278784424 -0.000000000231 -720.418278784566 -0.000000000142 -720.418278784592 -0.000000000027 -720.418278785 18 7.172355604065e+02 -3.579723536885e+03 1.194772939974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.26D+02 8.40D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.28D+02 2.20D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.89D-01 1.05D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 6.44D-04 3.54D-03. 51 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.21D-07 4.75D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.78D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 4.61D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.819 2.331 104.817 -7.736 -0.505 81.366 249.500 10.025 214.169 -26.220 2.472 135.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.200S 2018-03-15T05:11:49.000+01:00 -18.78683 -18.78673 -18.78580 -18.76628 -14.08381 -14.08345 -10.08293 -10.05393 -10.05267 -9.97527 -9.95436 -9.94434 -9.93702 -9.91927 -1.02533 -0.99853 -0.99649 -0.93849 -0.91072 -0.87304 -0.78092 -0.70976 -0.66671 -0.63821 -0.62418 -0.59619 -0.57213 -0.54367 -0.51120 -0.47565 -0.46361 -0.45235 -0.43763 -0.42380 -0.41626 -0.41086 -0.40272 -0.39882 -0.38811 -0.37265 -0.36192 -0.35597 -0.34806 -0.33077 -0.30882 -0.28216 -0.27844 -0.27635 -0.27509 -0.25108 -0.23869 -0.20969 -0.10961 -0.07355 -0.02008 0.03006 0.04571 0.05694 0.07160 0.07904 0.09500 0.10792 0.10857 0.11974 0.12611 0.12727 0.13962 0.14650 0.15258 0.15831 0.16401 0.17395 0.18194 0.18868 0.20791 0.21004 0.22409 0.23345 0.26804 0.27251 0.27569 0.28400 0.28808 0.29643 0.30687 0.31503 0.32072 0.33453 0.35307 0.36674 0.36873 0.38189 0.40049 0.41690 0.41774 0.42544 0.44760 0.47107 0.47602 0.48311 0.49389 0.51352 0.52685 0.53436 0.55659 0.57846 0.59220 0.62431 0.67534 0.68890 0.70320 0.74619 0.75282 0.77349 0.78367 0.79166 0.82383 0.83363 0.84326 0.85760 0.86581 0.88347 0.90871 0.92497 0.93740 0.94662 0.97798 1.00442 1.03676 1.06594 1.09786 1.10820 1.12075 1.14002 1.15155 1.17888 1.20552 1.22710 1.27721 1.38348 1.39700 1.48085 1.60535 1.67964 1.70812 1.72990 22.29840 22.37855 22.46195 22.51447 22.55282 22.61920 22.62796 22.66321 31.42218 31.44802 41.49318 41.51794 41.52072 41.54007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C H H H H H H H H H H -0.230410 -0.213361 -0.202267 -0.215081 -0.381310 -0.375025 0.074192 -0.430827 -0.446854 -0.330585 -0.338682 0.174555 0.157774 0.155605 0.215926 0.263557 0.262832 0.217690 0.228001 0.218542 0.238056 0.220020 0.367775 0.369876 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 O O O O N N C C C C C C C C -0.230410 -0.213361 -0.202267 -0.215081 -0.013535 -0.005148 0.074192 0.048656 0.033668 0.115958 0.119394 0.174555 0.157774 0.155605 0.00000 -2.80164241e-01 -1.96908006e-01 1.62960547e-01 1.35818700e+02 2.33080842e+00 1.04816717e+02 -7.73556812e+00 -5.05334367e-01 8.13657441e+01 -7.6642 -5.5380 -0.0008 -0.0003 0.0004 9.1518 31.5620 116.7952 134.9566 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 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