Gaussian 09 GINC-KIMIK2028 CBGUSER 000228023 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.12579999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11438.inp" -scrdir="/scratch/" chk=000228023.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 000228023 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 7 13 8 14 13 19 20 13 21 22 14 23 24 14 25 26 9 11 10 12 10 15 16 12 17 18 1.422 1.3094 1.422 1.3094 1.4329 1.0215 1.0157 1.4276 1.0129 1.0145 1.4329 1.0215 1.0157 1.4276 1.0129 1.0145 1.4093 1.4099 1.4099 1.4091 1.3921 1.0898 1.0877 1.3922 1.0877 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 19 13 13 21 14 14 23 14 14 25 1 1 9 2 2 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 20 21 22 22 23 24 24 25 26 26 9 11 11 10 12 12 10 15 15 9 16 16 12 17 17 11 18 18 3 4 4 5 6 6 124.6309 124.6093 113.0897 114.5319 110.2979 116.9382 115.605 111.728 113.0855 114.523 110.2905 116.924 115.5931 111.7172 117.5126 122.2721 120.014 122.2499 117.5302 120.0185 119.9334 119.528 120.5335 120.0431 120.108 119.8162 120.045 120.1166 119.8056 119.9316 119.5394 120.5239 118.2894 127.9319 113.7241 118.2933 127.9329 113.7198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 8 8 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 15 15 7 7 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 8 8 14 14 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 9 11 3 4 10 12 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 15 10 15 12 17 12 17 9 16 9 16 11 18 11 18 8 16 8 16 8 18 8 18 128.7229 -56.4361 168.4816 -14.3895 -56.615 128.5458 168.503 -14.3526 3.2547 -174.2721 130.7794 -46.7473 155.0397 -27.7217 20.2902 -162.4712 3.2417 -174.2984 130.7443 -46.7958 155.0149 -27.7316 20.3139 -162.4325 176.0066 -3.1765 1.0439 -178.1393 -175.6023 2.3103 -0.8868 177.0258 -175.6021 2.3162 -0.8879 177.0305 176.0044 -3.1765 1.0449 -178.136 -0.1564 -178.0808 179.0185 1.0941 -0.1573 179.0154 -178.0764 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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= 5886 NPrTT= 30220 LenC2= 5248 LenP2D= 17684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.14D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00540 0.01090 0.01256 0.01327 0.01400 0.01409 0.01660 0.01678 0.01769 0.01899 0.01901 0.01956 0.02029 0.02043 0.02048 0.02086 0.02114 0.02115 0.02198 0.02237 0.02890 0.03822 0.04042 0.15007 0.15743 0.15977 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16007 0.16211 0.16311 0.21808 0.22934 0.23038 0.24197 0.24882 0.24992 0.24997 0.25000 0.25228 0.27270 0.32187 0.34807 0.34834 0.35084 0.35224 0.39394 0.40572 0.40750 0.41260 0.41334 0.41343 0.42160 0.43688 0.44079 0.44097 0.44149 0.45032 0.45228 0.45266 0.45301 0.45482 0.45491 0.45866 0.46451 0.53101 0.64648 0.69364 RFO step: Lambda=-6.08081247D-07. 1 2 3 0.00168916 0.00000255 0.00000000 0.00000220 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.68242 2.48745 2.68243 2.48745 2.64256 1.92451 1.92469 2.64790 1.92242 1.92392 2.64256 1.92451 1.92469 2.64789 1.92242 1.92392 2.68988 2.70242 2.70242 2.68989 2.66189 2.06991 2.07313 2.66189 2.07313 2.06991 2.14600 2.14597 2.00828 2.09858 2.06437 2.11185 2.05666 2.06236 2.00828 2.09860 2.06438 2.11185 2.05662 2.06237 2.06447 2.16568 2.04933 2.16566 2.06448 2.04933 2.11955 2.05747 2.10601 2.11372 2.08418 2.08400 2.11372 2.08417 2.08401 2.11955 2.05748 2.10601 2.07775 2.21026 1.99481 2.07774 2.21025 1.99483 2.42574 -0.81087 2.93471 -0.23775 -0.81089 2.42571 2.93476 -0.23773 -0.03960 3.12916 2.60300 -0.51142 2.78154 -0.38966 -0.01198 3.10000 -0.03960 3.12919 2.60306 -0.51134 2.78155 -0.38967 -0.01190 3.10006 3.09375 -0.02952 0.04079 -3.08247 -3.07590 0.01092 -0.02857 3.05825 -3.07591 0.01090 -0.02856 3.05824 3.09375 -0.02949 0.04079 -3.08246 -0.01241 -3.09922 3.11035 0.02354 -0.01240 3.11034 -3.09923 0.02351 -0.00015 0.00007 -0.00015 0.00007 0.00014 0.00003 0.00000 -0.00002 -0.00009 -0.00006 0.00014 0.00003 0.00000 -0.00002 -0.00009 -0.00006 -0.00001 0.00004 0.00004 -0.00001 -0.00010 0.00001 -0.00002 -0.00010 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00008 -0.00004 -0.00004 -0.00004 0.00008 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00011 0.00003 0.00008 -0.00011 0.00003 0.00008 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00003 0.00004 -0.00009 -0.00001 0.00005 -0.00004 0.00001 -0.00007 -0.00003 0.00004 -0.00009 -0.00001 0.00005 -0.00004 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00010 0.00007 0.00011 0.00007 -0.00011 -0.00004 -0.00001 -0.00007 -0.00002 -0.00004 -0.00011 -0.00004 -0.00001 -0.00007 -0.00002 -0.00004 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00003 -0.00016 0.00001 -0.00016 -0.00016 0.00007 -0.00003 -0.00016 0.00001 -0.00016 -0.00016 0.00007 0.00023 -0.00026 0.00000 -0.00025 0.00023 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00008 0.00009 0.00000 -0.00008 0.00009 0.00000 0.00005 -0.00005 0.00011 0.00002 -0.00018 0.00011 0.00002 -0.00018 -0.00044 -0.00074 0.00158 -0.00002 -0.00077 -0.00047 0.00154 -0.00002 -0.00095 0.00046 -0.00131 0.00010 -0.00054 -0.00207 0.00021 -0.00132 -0.00093 0.00045 -0.00129 0.00009 -0.00056 -0.00206 0.00020 -0.00130 -0.00031 -0.00022 -0.00001 0.00008 0.00022 0.00043 -0.00007 0.00014 0.00021 0.00043 -0.00008 0.00014 -0.00031 -0.00022 -0.00001 0.00008 0.00009 -0.00012 -0.00001 -0.00022 0.00009 -0.00001 -0.00013 -0.00022 -0.00041 -0.00002 -0.00041 -0.00002 0.00053 0.00017 0.00011 0.00001 -0.00010 -0.00004 0.00054 0.00017 0.00011 0.00001 -0.00010 -0.00004 0.00000 0.00017 0.00017 0.00000 -0.00010 0.00004 -0.00002 -0.00010 -0.00002 0.00004 0.00018 0.00019 -0.00042 -0.00036 -0.00054 0.00007 0.00022 0.00019 -0.00042 -0.00036 -0.00054 0.00007 0.00022 0.00019 0.00011 0.00013 -0.00018 0.00013 0.00011 -0.00018 0.00007 -0.00007 0.00000 0.00010 0.00007 -0.00019 0.00010 0.00007 -0.00019 0.00007 -0.00007 0.00000 -0.00039 0.00004 0.00034 -0.00039 0.00004 0.00034 0.00008 0.00082 0.00021 -0.00007 0.00080 0.00006 0.00021 -0.00008 0.00014 0.00038 -0.00274 -0.00250 0.00132 0.00105 -0.00023 -0.00050 0.00013 0.00039 -0.00276 -0.00250 0.00134 0.00105 -0.00023 -0.00052 0.00073 0.00066 0.00002 -0.00005 -0.00071 -0.00105 0.00004 -0.00030 -0.00071 -0.00105 0.00004 -0.00030 0.00073 0.00065 0.00002 -0.00005 -0.00006 0.00027 0.00001 0.00034 -0.00007 0.00001 0.00027 0.00034 -0.00031 0.00005 -0.00031 0.00005 0.00043 0.00013 0.00009 -0.00006 -0.00011 -0.00008 0.00043 0.00013 0.00010 -0.00006 -0.00011 -0.00008 0.00001 0.00012 0.00012 0.00001 -0.00011 0.00004 -0.00002 -0.00011 -0.00002 0.00004 -0.00001 0.00000 -0.00045 -0.00052 -0.00054 -0.00009 0.00006 0.00026 -0.00045 -0.00052 -0.00054 -0.00009 0.00006 0.00026 0.00034 -0.00013 -0.00017 -0.00012 0.00033 -0.00018 0.00007 -0.00002 -0.00005 0.00011 -0.00002 -0.00010 0.00010 -0.00002 -0.00009 0.00007 -0.00002 -0.00005 -0.00027 0.00006 0.00017 -0.00027 0.00007 0.00016 -0.00036 0.00008 0.00178 -0.00009 0.00003 -0.00041 0.00175 -0.00010 -0.00081 0.00084 -0.00405 -0.00240 0.00078 -0.00102 -0.00002 -0.00182 -0.00079 0.00084 -0.00404 -0.00241 0.00078 -0.00100 -0.00003 -0.00181 0.00042 0.00044 0.00001 0.00003 -0.00050 -0.00062 -0.00003 -0.00016 -0.00050 -0.00062 -0.00004 -0.00017 0.00042 0.00044 0.00001 0.00003 0.00003 0.00015 0.00000 0.00013 0.00002 0.00000 0.00014 0.00012 2.68211 2.48749 2.68212 2.48750 2.64299 1.92464 1.92478 2.64784 1.92231 1.92384 2.64299 1.92464 1.92478 2.64783 1.92231 1.92384 2.68989 2.70254 2.70255 2.68990 2.66178 2.06995 2.07312 2.66177 2.07312 2.06995 2.14599 2.14597 2.00783 2.09806 2.06384 2.11176 2.05672 2.06262 2.00783 2.09808 2.06384 2.11177 2.05668 2.06263 2.06481 2.16555 2.04916 2.16554 2.06482 2.04916 2.11962 2.05745 2.10596 2.11382 2.08416 2.08391 2.11382 2.08415 2.08392 2.11962 2.05746 2.10596 2.07747 2.21033 1.99497 2.07747 2.21031 1.99499 2.42538 -0.81079 2.93649 -0.23784 -0.81086 2.42530 2.93651 -0.23783 -0.04041 3.13000 2.59895 -0.51382 2.78232 -0.39068 -0.01200 3.09819 -0.04040 3.13002 2.59901 -0.51375 2.78233 -0.39067 -0.01193 3.09825 3.09417 -0.02907 0.04080 -3.08244 -3.07639 0.01030 -0.02860 3.05810 -3.07640 0.01027 -0.02860 3.05808 3.09417 -0.02905 0.04080 -3.08243 -0.01238 -3.09907 3.11035 0.02367 -0.01238 3.11034 -3.09909 0.02363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000049 0.005982 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034962e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 7 13 8 14 13 19 20 13 21 22 14 23 24 14 25 26 9 11 10 12 10 15 16 12 17 18 1.4195 1.3163 1.4195 1.3163 1.3984 1.0184 1.0185 1.4012 1.0173 1.0181 1.3984 1.0184 1.0185 1.4012 1.0173 1.0181 1.4234 1.4301 1.4301 1.4234 1.4086 1.0954 1.0971 1.4086 1.0971 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 8 13 13 19 13 13 21 14 14 23 14 14 25 1 1 9 2 2 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 20 21 22 22 23 24 24 25 26 26 9 11 11 10 12 12 10 15 15 9 16 16 12 17 17 11 18 18 3 4 4 5 6 6 122.9565 122.9548 115.0658 120.24 118.2798 121.0001 117.8377 118.1648 115.0658 120.2412 118.28 121.0003 117.8358 118.1653 118.2854 124.0841 117.418 124.0833 118.2862 117.418 121.4415 117.8846 120.6655 121.1072 119.4145 119.4047 121.1073 119.4141 119.4051 121.4414 117.8848 120.6653 119.0461 126.6388 114.2941 119.0459 126.6377 114.2953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 7 7 14 14 8 8 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 15 15 7 7 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 8 8 14 14 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 9 11 3 4 10 12 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 15 10 15 12 17 12 17 9 16 9 16 11 18 11 18 8 16 8 16 8 18 8 138.9846 -46.4597 168.1464 -13.6221 -46.4604 138.983 168.1492 -13.6209 -2.2691 179.2878 149.1411 -29.302 159.3703 -22.326 -0.6866 177.6171 -2.2691 179.2892 149.1442 -29.2975 159.3713 -22.3265 -0.6819 177.6204 177.2586 -1.6912 2.3373 -176.6125 -176.236 0.6259 -1.6368 175.2251 -176.2366 0.6244 -1.6365 175.2245 177.259 -1.6898 2.3369 -176.6119 -0.7109 -177.5722 178.2099 1.3486 -0.7106 178.2092 -177.5727 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 0 180.12579999999997 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0.19133 0.17541 0.17469 0.09428 -0.29202 0.29867 -0.30556 -0.31735 0.22563 -0.06292 -0.00694 0.01750 -0.00392 0.01196 0.00220 0.00196 -0.00539 -0.04085 -0.03623 0.01994 -0.02840 -0.01744 0.02861 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15955 0.83058 0.86159 0.73371 0.92763 1.04506 1.01041 -0.03680 0.29962 0.30805 1.15955 0.83058 0.86159 0.73390 0.92798 1.04494 1.01012 -0.03598 0.29865 0.30814 1.15928 0.83112 0.83751 0.76286 0.95037 0.98164 1.16510 0.20145 0.19624 0.51706 1.15920 0.83122 0.83231 0.74309 0.99106 1.03082 1.09558 0.18944 0.31943 0.40788 1.15928 0.83112 0.83753 0.76290 0.95032 0.98148 1.16524 0.20171 0.19578 0.51730 1.15920 0.83122 0.83235 0.74316 0.99096 1.03039 1.09600 0.18920 0.31888 0.40855 1.17437 0.81407 0.76208 0.37555 0.84465 0.80636 0.93681 -0.08942 0.21640 -0.09507 1.17437 0.81407 0.76207 0.37565 0.84454 0.80648 0.93682 -0.08961 0.21642 -0.09513 1.17435 0.81404 0.75154 0.53392 0.92216 0.77288 0.93424 0.05311 0.24356 0.17774 1.17433 0.81405 0.74830 0.51854 0.93243 0.78828 0.91965 0.09423 0.27313 0.11751 1.17433 0.81405 0.74829 0.51853 0.93238 0.78834 0.91967 0.09435 0.27317 0.11744 1.17435 0.81404 0.75153 0.53393 0.92215 0.77291 0.93426 0.05315 0.24366 0.17773 1.17451 0.81451 0.77930 0.25919 0.86088 0.82885 0.80634 0.02766 0.15453 0.18223 1.17451 0.81451 0.77930 0.25923 0.86063 0.82916 0.80627 0.02769 0.15448 0.18238 0.51611 0.23476 0.51935 0.22689 0.51936 0.22688 0.51612 0.23476 0.49343 0.19177 0.50262 0.21085 0.49992 0.19660 0.49658 0.17709 0.49344 0.19179 0.50261 0.21084 0.49991 0.19661 0.49657 0.17715 -0.0089 -4.0796 0.0043 4.0796 -52.5214 -82.7421 -75.8635 -0.0416 -0.5087 -0.0043 17.8542 -12.3664 -5.4878 -0.0416 -0.5087 -0.0043 -0.4114 34.6498 0.0291 0.1798 -44.5966 0.1601 -0.0933 4.0765 -0.1007 26.5114 -3439.3815 -391.5338 -369.8711 2.2612 369.9932 2.6248 0.4165 9.8568 0.0499 -744.2462 -799.7719 -113.7551 -0.7799 -44.3995 1.1050 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 0 180.12579999999997 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723805 0.000000 2.339977 7.916782 0.000000 2.428456 6.560555 2.351841 0.000000 7.916759 2.339974 10.140183 8.699985 0.000000 6.560443 2.428444 8.699910 7.186309 2.351851 0.000000 1.419476 4.307158 3.663591 2.938303 6.512804 5.253752 0.000000 4.307155 1.419478 6.512821 5.253853 3.663583 2.938249 2.889993 0.000000 2.440482 3.793183 4.746606 4.125845 5.755799 4.379339 1.423426 2.471983 0.000000 3.744515 2.516971 6.055557 5.124678 4.357731 3.146126 2.470244 1.430062 1.408610 0.000000 2.516977 3.744523 4.357751 3.146209 6.055549 5.124594 1.430061 2.470243 2.438422 2.817971 0.000000 3.793186 2.440494 5.755821 4.379437 4.746604 4.125784 2.471983 1.423426 2.814072 2.438423 1.408610 0.000000 1.316301 6.582905 1.398385 1.401207 8.790310 7.344434 2.404256 5.185631 3.574450 4.802951 3.073462 4.443720 0.000000 6.582869 1.316304 8.790303 7.344509 1.398382 1.401203 5.185602 2.404242 4.443685 3.073429 4.802933 3.574442 7.433492 0.000000 2.623732 4.691660 4.752759 4.529767 6.457222 4.955066 2.164333 3.466405 1.095351 2.181245 3.425279 3.908738 3.782422 5.185950 0.000000 4.608068 2.773091 6.912623 6.089379 4.067674 2.845044 3.455744 2.188519 2.169134 1.097056 3.913767 3.435597 5.715746 2.930746 2.506029 0.000000 2.773095 4.608084 4.067687 2.845097 6.912623 6.089298 2.188514 3.455746 3.435593 3.913768 1.097056 2.169139 2.930771 5.715736 4.333354 5.008639 0.000000 4.691664 2.623752 6.457246 4.955170 4.752771 4.529736 3.466404 2.164335 3.908737 3.425281 2.181244 1.095351 5.185989 3.782434 5.002948 4.333361 2.506033 0.000000 2.479789 8.167872 1.018409 3.260148 10.386062 9.013974 3.883243 6.759827 4.819086 6.177325 4.730456 6.106501 2.049225 9.060645 4.675938 6.958861 4.536999 6.865324 0.000000 3.215812 8.679571 1.018500 2.575760 10.865689 9.311132 4.483704 7.284035 5.535466 6.833823 5.131728 6.512745 2.104138 9.496197 5.503457 7.677091 4.790418 7.177909 1.748528 0.000000 3.308732 7.379322 2.565363 1.017303 9.517233 8.049296 3.893578 6.120027 5.129407 6.097100 3.922645 5.128463 2.113437 8.185267 5.536394 7.080694 3.393420 5.557402 3.565915 2.488878 0.000000 2.666741 5.753547 3.277184 1.018094 7.827091 6.303982 2.655086 4.514766 3.735709 4.521494 2.633327 3.670480 2.081398 6.480765 4.304388 5.496148 2.501175 4.221537 4.102575 3.571518 1.746181 0.000000 8.167879 2.479783 10.386085 9.014070 1.018408 3.260153 6.759836 3.883245 6.106504 4.730455 6.177338 4.819097 9.060679 2.049222 6.865329 4.537000 6.958885 4.675956 10.600258 11.158773 9.803638 8.171878 0.000000 8.679539 3.215826 10.865687 9.311207 1.018500 2.575781 7.284012 4.483703 6.512711 5.131699 6.833820 5.535476 9.496201 2.104147 7.177863 4.790389 7.677099 5.503494 11.158745 11.541329 10.107426 8.396343 1.748529 0.000000 7.379197 3.308726 9.517139 8.049271 2.565385 1.017302 6.119919 3.893530 5.128357 3.922564 6.097014 5.129348 8.185172 2.113433 5.557285 3.393364 7.080608 5.536366 9.803526 10.107324 8.923143 7.179649 3.565937 2.488895 0.000000 5.753365 2.666689 7.826965 6.303947 3.277180 1.018095 4.514591 2.654969 3.670296 2.633157 4.521348 3.735593 6.480636 2.081374 4.221349 2.501042 5.496010 4.304317 8.171723 8.396224 7.179646 5.437747 4.102558 3.571546 1.746185 0.000000 2.3494245 0.2591098 0.2537399 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= 158 158 158 158 158 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 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= 5886 NPrTT= 30220 LenC2= 5236 LenP2D= 17660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -639.428858800816 -639.457667279996 -0.028808479180 -639.660167107741 -0.202499827745 -639.639381679800 0.020785427941 -639.731783687743 -0.092402007943 -639.734242327369 -0.002458639626 -639.734291599324 -0.000049271955 -639.734309885347 -0.000018286023 -639.734434559290 -0.000124673943 -639.734433245386 0.000001313904 -639.734434908355 -0.000001662969 -639.734434898241 0.000000010114 -639.734434918381 -0.000000020140 -639.734434918630 -0.000000000249 -639.734434918653 -0.000000000024 -639.734434918657 -0.000000000004 -639.734434919 16 6.368647026629e+02 -3.139194169931e+03 1.038895939846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49499112e-03 -1.60503183e+00 1.67618975e-03 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001595076 -0.000362928 0.002179464 0.001540531 -0.000368496 -0.002157946 0.012950187 -0.006499396 -0.004478823 -0.001404878 0.017682455 -0.001613775 -0.012970895 -0.006449065 0.004512460 0.001450483 0.017682736 0.001555070 -0.021867066 -0.001492044 -0.006573214 0.021905594 -0.001537420 0.006472743 -0.002395317 0.000404314 -0.004259027 0.003049474 -0.001975338 -0.003855448 -0.002972431 -0.001964804 0.003898825 0.002277017 0.000401450 0.004309376 -0.009696115 -0.000859174 0.000147743 0.009763232 -0.000907526 -0.000178159 -0.003068375 0.000532923 -0.001876871 0.004695168 0.000828720 -0.003962622 -0.004704863 0.000842757 0.003968853 0.003078465 0.000523474 0.001877525 0.005232235 0.005527109 0.002794499 -0.007112641 -0.010067630 0.003050234 -0.010243179 -0.001794416 0.002217462 0.009996965 -0.001901904 -0.004974448 -0.005214147 0.005533179 -0.002807697 0.007070734 -0.010089331 -0.003035272 0.010230668 -0.001831887 -0.002201091 -0.009995772 -0.001857760 0.004990138 0.021905594 0.006690535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.746969489676 -639.746994383053 -0.000024893376 -639.746991942866 0.000002440187 -639.746994875954 -0.000002933088 -639.746994934834 -0.000000058880 -639.746994942627 -0.000000007793 -639.746994942932 -0.000000000306 -639.746994942947 -0.000000000015 -639.746994942955 -0.000000000008 -639.746994943 9 6.366609645166e+02 -3.139837902150e+03 1.039579401017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V V -14.007389 -14.007388 -14.003226 -14.003225 -13.955071 -13.955067 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6.366609645166D+02 PT1045.900S Sun Jan 7 04:52:14 2018 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.139400 -0.139474 -0.602638 -0.600039 -0.602652 -0.599906 0.254208 0.254318 -0.377549 -0.380450 -0.380542 -0.377718 0.112007 0.111848 0.249131 0.253761 0.253756 0.249117 0.314794 0.286536 0.303482 0.326330 0.314769 0.286552 0.303477 0.326282 0.00000 -13.95507 -9.99832 -9.99831 -9.91390 -9.91388 -9.88169 -9.88167 -9.87826 -9.87825 -0.88965 -0.88939 -0.79853 -0.79385 -0.79148 -0.78780 -0.72860 -0.65142 -0.64363 -0.57410 -0.54475 -0.53192 -0.51818 -0.49392 -0.48829 -0.48759 -0.47484 -0.43979 -0.42621 -0.41911 -0.41285 -0.39020 -0.37053 -0.34812 -0.34366 -0.33113 -0.32788 -0.31088 -0.28291 -0.26251 -0.22015 -0.21895 -0.20373 -0.19944 -0.18270 -0.18221 -0.14209 -0.02290 -0.01524 0.01874 0.04489 0.05249 0.05502 0.09094 0.09497 0.10881 0.11261 0.12315 0.12870 0.13623 0.14372 0.16304 0.17175 0.17766 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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 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|V|V|V|V|V -14.00739 -14.00739 -14.00323 -14.00322 -13.95507 -13.95507 -9.99832 -9.99831 -9.91390 -9.91388 -9.88169 -9.88167 -9.87826 -9.87825 -0.88965 -0.88939 -0.79853 -0.79385 -0.79148 -0.78780 -0.72860 -0.65142 -0.64363 -0.57410 -0.54475 -0.53192 -0.51818 -0.49392 -0.48829 -0.48759 -0.47484 -0.43979 -0.42621 -0.41911 -0.41285 -0.39020 -0.37053 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15954 0.83060 0.86123 0.72536 0.91554 1.02034 1.04940 -0.04099 0.31323 0.30299 1.15954 0.83060 0.86123 0.72536 0.91582 1.02015 1.04930 -0.04029 0.31248 0.30305 1.15911 0.83133 0.82331 0.73357 0.94947 1.02248 1.16989 0.17931 0.25618 0.50126 1.15907 0.83141 0.81972 0.71785 1.00184 1.06850 1.08179 0.23868 0.35565 0.36518 1.15911 0.83133 0.82331 0.73357 0.94955 1.02225 1.17004 0.17960 0.25567 0.50148 1.15907 0.83141 0.81972 0.71785 1.00163 1.06847 1.08204 0.23835 0.35564 0.36552 1.17439 0.81411 0.76021 0.39107 0.84837 0.79919 0.92559 -0.08103 0.22429 -0.06074 1.17439 0.81411 0.76021 0.39107 0.84827 0.79929 0.92560 -0.08102 0.22433 -0.06078 1.17439 0.81405 0.75076 0.54996 0.91321 0.76817 0.92951 0.04274 0.25017 0.18247 1.17437 0.81408 0.74699 0.53047 0.92366 0.78422 0.91089 0.09879 0.28058 0.10042 1.17437 0.81408 0.74699 0.53047 0.92366 0.78423 0.91089 0.09882 0.28052 0.10045 1.17439 0.81405 0.75076 0.54996 0.91322 0.76817 0.92950 0.04267 0.25022 0.18248 1.17446 0.81452 0.77985 0.21258 0.86840 0.83248 0.81356 0.00550 0.16114 0.15870 1.17446 0.81452 0.77985 0.21257 0.86821 0.83271 0.81352 0.00551 0.16109 0.15873 0.51426 0.24431 0.51592 0.23606 0.51592 0.23606 0.51426 0.24431 0.48890 0.18381 0.49561 0.21007 0.49415 0.20078 0.48858 0.16813 0.48890 0.18381 0.49561 0.21007 0.49415 0.20078 0.48858 0.16812 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.137240 -0.137245 -0.625916 -0.639700 -0.625917 -0.639695 0.204539 0.204536 -0.375420 -0.364480 -0.364467 -0.375413 0.178807 0.178811 0.241426 0.248017 0.248011 0.241425 0.327288 0.294312 0.305069 0.343288 0.327290 0.294314 0.305066 0.343292 0.00000 -2.78951336e-03 -1.81460190e+00 7.86754968e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0071 -4.6123 0.0020 4.6123 -38.2954 -81.1688 -78.0955 -0.0714 -7.7562 0.0132 27.5578 -15.3156 -12.2423 -0.0714 -7.7562 0.0132 -0.3164 32.0386 -0.0085 0.2018 -56.2988 0.1044 -0.0604 5.8179 -0.0986 29.2559 -2817.8179 -326.1970 -409.9306 0.8924 122.4895 2.8122 0.1765 -16.4981 -0.0082 -734.0419 -811.2909 -112.6014 -0.3138 -40.2299 1.0944 0 -639.7469949 9.538E-9 8.392E-5 20.4885761,-11.3867562,-9.1018199,-0.0530535,-5.7665636,0.0098275 C01 [X(C8H12N6)] -0.0027895 -1.8146019 0.0007868 @ 0.000135677 0.000030234 -0.000020781 -0.000136047 0.000031102 0.000021547 -0.000118669 0.000031626 -0.000049666 0.000022676 -0.000043397 0.000089775 0.000119302 0.000032464 0.000048220 -0.000021614 -0.000043685 -0.000091258 -0.000193302 -0.000004900 -0.000177716 0.000193258 -0.000004599 0.000176565 0.000135078 -0.000009825 0.000072528 -0.000107065 -0.000004100 -0.000057428 0.000106498 -0.000004577 0.000057817 -0.000135504 -0.000009191 -0.000072719 0.000101805 -0.000056024 0.000288721 -0.000102006 -0.000058918 -0.000285435 0.000005159 0.000005058 -0.000014322 -0.000014016 0.000006702 0.000010351 0.000013726 0.000005689 -0.000010368 -0.000005018 0.000004681 0.000014355 -0.000013763 0.000016118 -0.000029159 0.000012160 -0.000014189 -0.000066917 0.000046382 0.000037345 -0.000079859 -0.000055429 0.000006682 -0.000060502 0.000013917 0.000015906 0.000029467 -0.000012406 -0.000014437 0.000066586 -0.000046214 0.000037699 0.000079817 0.000055415 0.000006539 0.000060380 180.12579999999997 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000228023 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12579999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11963.inp" -scrdir="/scratch/" chk=000228023-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 000228023 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000084 0.008992 0.001905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.535457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.8505592276 164 384 164 51 51 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 0 180.12579999999997 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723805 0.000000 2.339978 7.916783 0.000000 2.428456 6.560555 2.351841 0.000000 7.916758 2.339973 10.140183 8.699984 0.000000 6.560443 2.428444 8.699910 7.186309 2.351851 0.000000 1.419475 4.307159 3.663591 2.938303 6.512803 5.253752 0.000000 4.307154 1.419479 6.512821 5.253853 3.663583 2.938249 2.889993 0.000000 2.440482 3.793184 4.746607 4.125845 5.755799 4.379338 1.423426 2.471983 0.000000 3.744515 2.516971 6.055558 5.124678 4.357731 3.146126 2.470244 1.430061 1.408611 0.000000 2.516976 3.744524 4.357751 3.146209 6.055548 5.124594 1.430060 2.470243 2.438422 2.817970 0.000000 3.793186 2.440494 5.755821 4.379438 4.746603 4.125783 2.471983 1.423426 2.814073 2.438423 1.408611 0.000000 1.316301 6.582905 1.398385 1.401207 8.790310 7.344434 2.404256 5.185630 3.574450 4.802951 3.073462 4.443720 0.000000 6.582869 1.316304 8.790304 7.344509 1.398381 1.401202 5.185602 2.404243 4.443685 3.073429 4.802933 3.574442 7.433491 0.000000 2.623732 4.691661 4.752759 4.529767 6.457222 4.955065 2.164334 3.466405 1.095350 2.181246 3.425279 3.908738 3.782422 5.185950 0.000000 4.608067 2.773091 6.912623 6.089379 4.067674 2.845044 3.455744 2.188519 2.169134 1.097056 3.913767 3.435597 5.715746 2.930747 2.506028 0.000000 2.773095 4.608084 4.067688 2.845097 6.912623 6.089298 2.188513 3.455746 3.435593 3.913767 1.097056 2.169139 2.930770 5.715736 4.333355 5.008639 0.000000 4.691663 2.623751 6.457246 4.955171 4.752770 4.529735 3.466404 2.164335 3.908738 3.425280 2.181245 1.095350 5.185989 3.782433 5.002948 4.333360 2.506034 0.000000 2.479789 8.167872 1.018408 3.260147 10.386061 9.013974 3.883242 6.759826 4.819085 6.177325 4.730456 6.106500 2.049225 9.060645 4.675938 6.958861 4.536999 6.865324 0.000000 3.215812 8.679571 1.018499 2.575760 10.865688 9.311131 4.483704 7.284035 5.535466 6.833823 5.131727 6.512745 2.104138 9.496197 5.503457 7.677090 4.790417 7.177909 1.748527 0.000000 3.308732 7.379322 2.565363 1.017303 9.517232 8.049296 3.893578 6.120027 5.129407 6.097101 3.922645 5.128463 2.113436 8.185267 5.536394 7.080694 3.393419 5.557403 3.565914 2.488878 0.000000 2.666741 5.753547 3.277185 1.018095 7.827091 6.303981 2.655087 4.514766 3.735709 4.521494 2.633327 3.670480 2.081397 6.480764 4.304389 5.496149 2.501175 4.221537 4.102575 3.571518 1.746182 0.000000 8.167878 2.479782 10.386085 9.014070 1.018408 3.260153 6.759836 3.883245 6.106504 4.730455 6.177338 4.819097 9.060678 2.049222 6.865329 4.537000 6.958885 4.675955 10.600257 11.158772 9.803638 8.171877 0.000000 8.679538 3.215826 10.865687 9.311207 1.018500 2.575781 7.284012 4.483703 6.512710 5.131698 6.833820 5.535476 9.496200 2.104147 7.177863 4.790389 7.677099 5.503493 11.158745 11.541329 10.107426 8.396343 1.748529 0.000000 7.379196 3.308726 9.517139 8.049271 2.565386 1.017302 6.119919 3.893530 5.128357 3.922563 6.097014 5.129348 8.185171 2.113433 5.557285 3.393364 7.080608 5.536365 9.803526 10.107323 8.923144 7.179649 3.565937 2.488895 0.000000 5.753365 2.666690 7.826966 6.303947 3.277180 1.018094 4.514592 2.654970 3.670297 2.633158 4.521349 3.735593 6.480636 2.081374 4.221349 2.501043 5.496010 4.304318 8.171723 8.396224 7.179647 5.437747 4.102557 3.571546 1.746185 0.000000 C8H12N6 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 0 180.12579999999997 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:26N2N2NNNNC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s7;s8s11;s1s3s4;s2s5s6;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3494246 0.2591098 0.2537399 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= 5886 NPrTT= 30220 LenC2= 5236 LenP2D= 17660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -639.446912866646 -639.471097160942 -0.024184294296 -639.665480694222 -0.194383533280 -638.964971656950 0.700509037272 -639.665816864401 -0.700845207451 -639.746602062875 -0.080785198474 -639.746966190282 -0.000364127408 -639.747002919730 -0.000036729447 -639.747014188189 -0.000011268460 -639.747002486070 0.000011702120 -639.747002522225 -0.000000036155 -639.747002573362 -0.000000051137 -639.747002585962 -0.000000012600 -639.747002593357 -0.000000007396 -639.747002593375 -0.000000000017 -639.747002593391 -0.000000000016 -639.747002593 16 6.366609125601e+02 -3.139837834993e+03 1.039579360612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 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= 7.11D-15 1.23D-09 XBig12= 6.66D+02 1.92D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 9.92D+01 2.57D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.62D-01 8.23D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.32D-04 1.21D-03. 56 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.82D-08 2.10D-05. 5 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 2.50D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 7.39D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.852 -3.159 109.038 0.000 0.000 83.110 459.489 -9.019 226.188 -0.001 0.000 143.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.800S Sun Jan 7 04:56:43 2018 -14.00739 -14.00739 -14.00323 -14.00323 -13.95507 -13.95507 -9.99832 -9.99831 -9.91390 -9.91388 -9.88169 -9.88167 -9.87827 -9.87825 -0.88965 -0.88939 -0.79853 -0.79385 -0.79148 -0.78780 -0.72860 -0.65142 -0.64363 -0.57410 -0.54475 -0.53192 -0.51818 -0.49392 -0.48829 -0.48759 -0.47485 -0.43979 -0.42621 -0.41911 -0.41285 -0.39020 -0.37053 -0.34812 -0.34366 -0.33113 -0.32789 -0.31088 -0.28291 -0.26251 -0.22015 -0.21896 -0.20373 -0.19944 -0.18270 -0.18221 -0.14209 -0.02290 -0.01524 0.01874 0.04489 0.05249 0.05502 0.09094 0.09497 0.10881 0.11261 0.12315 0.12869 0.13623 0.14371 0.16304 0.17175 0.17765 0.19149 0.19193 0.19852 0.20889 0.23474 0.25023 0.25052 0.26780 0.29841 0.30148 0.30340 0.31440 0.33985 0.34040 0.35150 0.36146 0.36198 0.36857 0.38587 0.39192 0.39200 0.40442 0.41420 0.41440 0.42103 0.42363 0.44714 0.45338 0.45475 0.46769 0.47122 0.48137 0.48394 0.48880 0.50288 0.53108 0.53209 0.54270 0.54942 0.56708 0.57532 0.59910 0.60596 0.64017 0.64545 0.65329 0.66898 0.68821 0.69423 0.70034 0.73121 0.76833 0.77144 0.78632 0.82128 0.85890 0.88325 0.90162 0.90813 0.91806 0.92636 0.93433 0.95184 0.95400 0.98296 0.98778 1.00747 1.06018 1.07379 1.07613 1.08189 1.08495 1.20061 1.22149 1.27660 1.29148 1.34292 1.40817 1.42331 1.48067 1.51023 1.54324 22.32397 22.42590 22.43428 22.57230 22.60590 22.65435 22.73039 22.79922 31.43147 31.43667 31.49195 31.49266 31.57907 31.60557 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.137232 -0.137241 -0.625912 -0.639703 -0.625912 -0.639698 0.204532 0.204530 -0.375411 -0.364493 -0.364482 -0.375407 0.178802 0.178808 0.241426 0.248022 0.248015 0.241426 0.327288 0.294313 0.305070 0.343292 0.327290 0.294315 0.305067 0.343296 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 N N N N N N C C C C C C C C -0.137232 -0.137241 -0.004311 0.008658 -0.004307 0.008665 0.204532 0.204530 -0.133985 -0.116472 -0.116467 -0.133981 0.178802 0.178808 0.00000 -3.14399355e-05 -6.98208252e-05 1.81459070e+00 2.65852185e+02 -3.15882906e+00 1.09038474e+02 -8.52253378e-05 3.97429212e-06 8.31100491e+01 -4.7792 -3.9795 0.0006 0.0008 0.0009 11.8188 35.4569 61.0205 68.8494 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 35.4563 61.0067 68.8131 86.4898 124.8801 135.3791 205.2361 288.4264 303.4586 322.2676 329.5971 378.1518 402.0732 407.1697 410.3524 428.5039 436.0720 485.7755 496.3756 507.9974 527.5319 533.5843 555.7541 556.6570 622.2853 639.9508 655.4670 678.7875 715.3804 757.2580 799.7753 828.0696 845.6218 940.3744 941.6462 945.3073 959.2662 995.6546 1029.8359 1030.0529 1082.9590 1091.0880 1100.6971 1171.4046 1271.6630 1284.6369 1295.0647 1324.0265 1412.3101 1425.1467 1428.6780 1489.7910 1537.5746 1599.0532 1599.8269 1608.2621 1610.1945 1617.3035 1654.7859 1674.0682 3119.3148 3119.3446 3149.6649 3154.4866 3529.0068 3529.0923 3537.5372 3537.6976 3677.3827 3677.6729 3680.5429 3680.5794 4.9863 3.9689 4.1434 4.5723 4.5241 4.6844 5.4081 3.7160 1.1675 1.1326 3.8755 4.4547 1.4347 1.2630 2.8221 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