Gaussian 09 GINC-KIMIK2027 CBGUSER 000003637 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.11239999999998 0 1 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1405.inp" -scrdir="/scratch/" chk=000003637.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 12 4 7 18 3 7 11 19 20 6 7 8 9 11 10 13 12 14 12 16 15 17 1.3726 1.4155 1.0136 1.3592 1.3507 1.3504 1.0191 1.0193 1.4028 1.3905 1.405 1.4049 1.3905 1.3953 1.0864 1.3953 1.0876 1.3936 1.0862 1.0852 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 2 1 1 19 6 6 7 5 5 9 1 1 2 5 5 10 6 6 12 8 8 12 3 3 6 9 9 10 1 1 1 2 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 7 18 18 7 11 19 20 20 7 8 8 9 11 11 2 5 5 10 13 13 12 14 14 12 16 16 6 15 15 10 17 17 121.5762 117.0896 117.1791 119.3256 119.3202 108.6394 108.7326 106.0117 117.3808 119.6435 122.9757 119.6408 117.3913 122.9679 116.9926 119.7195 123.2878 120.2746 122.212 117.5118 120.2707 120.6055 119.1238 120.0781 119.9742 119.9476 123.2942 114.7978 121.908 120.0924 119.9426 119.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 4 4 18 18 7 3 3 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 6 6 14 14 8 8 16 16 1 1 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 3 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 19 20 19 20 2 5 2 5 11 1 5 6 15 9 11 9 11 1 2 1 2 10 13 10 13 12 14 12 14 3 15 3 15 12 16 12 16 10 17 10 17 9 17 9 17 -160.068 84.9856 43.4978 -71.4486 -16.1137 163.8773 140.3005 -39.7085 0.0405 179.9685 -0.0221 -0.0322 179.9812 -179.9713 0.0148 0.0322 -179.9817 -179.9964 -0.006 0.0 179.9904 -0.0278 179.4943 179.9759 -0.502 -0.0177 -179.999 179.997 0.0157 0.0039 179.9896 179.9895 -0.0248 0.0086 179.906 -179.5355 0.3619 -0.0016 -179.9655 179.98 0.0161 0.0062 179.9701 -179.8913 0.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3730 LenP2D= 13430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.22D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00378 0.00841 0.01633 0.02075 0.02084 0.02087 0.02094 0.02122 0.02153 0.02161 0.02164 0.02168 0.02231 0.02268 0.02684 0.03022 0.15648 0.15976 0.16002 0.16011 0.16068 0.16359 0.16738 0.18229 0.22011 0.22553 0.23070 0.23658 0.24907 0.25113 0.25834 0.28805 0.35096 0.35257 0.35271 0.35357 0.35429 0.40783 0.41743 0.43138 0.43917 0.44575 0.44849 0.44925 0.45646 0.45888 0.46804 0.47262 0.50373 0.51874 0.55632 0.56507 0.64932 RFO step: Lambda=-6.51198947D-08. 1 2 0.00072216 0.00000100 0.00001377 0.00001374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68746 2.61901 1.92166 2.63762 2.58563 2.54613 1.95099 1.95089 2.71741 2.75608 2.69719 2.69985 2.72202 2.64886 2.07091 2.64431 2.07131 2.69703 2.06972 2.07029 2.06977 2.14941 2.00641 2.12709 2.08792 2.08498 1.90794 1.90882 1.89054 2.01724 2.08197 2.18397 2.08672 2.05219 2.14428 2.01280 2.11247 2.15791 2.09862 2.11236 2.07220 2.09926 2.07806 2.10587 2.10233 2.09316 2.08770 2.16613 2.00962 2.10744 2.09747 2.09875 2.08696 -1.00297 1.06423 2.11403 -2.10195 -0.00406 3.13708 -3.11940 0.02174 -0.00086 3.13950 -0.00162 0.00217 -3.13976 3.14103 -0.00138 -0.00172 3.13906 -3.13840 0.00270 0.00442 -3.13766 0.00147 -3.13838 -3.14139 0.00194 0.00074 -3.14092 -3.13999 0.00153 -0.00096 3.14099 3.13978 -0.00145 -0.00025 -3.14117 3.13965 -0.00128 0.00049 3.14141 -3.14103 -0.00011 -0.00075 3.14151 3.14017 -0.00074 -0.00012 -0.00003 -0.00003 0.00005 0.00003 0.00000 0.00008 0.00007 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00002 -0.00009 0.00017 0.00000 -0.00005 0.00007 0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00017 -0.00008 -0.00007 -0.00002 0.00038 0.00019 -0.00014 0.00002 0.00001 -0.00003 -0.00001 -0.00006 0.00006 0.00010 -0.00015 0.00005 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00001 -0.00003 0.00004 0.00007 -0.00007 0.00000 0.00001 -0.00003 0.00003 -0.00366 -0.00349 -0.00274 -0.00258 0.00078 0.00096 -0.00020 -0.00002 -0.00011 -0.00002 -0.00021 0.00025 0.00013 -0.00010 -0.00022 -0.00009 -0.00022 0.00017 0.00037 0.00017 0.00036 0.00011 0.00027 0.00012 0.00028 0.00000 -0.00004 0.00013 0.00010 -0.00007 0.00006 -0.00020 -0.00007 -0.00004 0.00000 -0.00020 -0.00016 0.00007 0.00003 0.00011 0.00007 -0.00006 -0.00001 -0.00009 -0.00005 0.00004 -0.00005 0.00003 0.00003 0.00001 0.00002 0.00010 0.00007 0.00004 -0.00003 -0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00008 0.00003 0.00003 -0.00009 0.00005 0.00003 -0.00019 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00013 0.00008 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00053 0.00036 -0.00019 -0.00035 -0.00025 -0.00017 0.00051 0.00059 -0.00011 0.00016 0.00008 -0.00001 -0.00004 -0.00018 -0.00017 -0.00014 -0.00012 -0.00002 0.00007 -0.00007 0.00002 0.00015 0.00019 0.00021 0.00025 0.00002 0.00002 0.00001 0.00001 0.00015 0.00019 0.00016 0.00020 -0.00006 -0.00004 -0.00010 -0.00008 0.00007 0.00004 0.00007 0.00004 -0.00005 -0.00002 -0.00007 -0.00004 -0.00035 -0.00003 -0.00006 0.00019 0.00002 -0.00003 0.00017 0.00010 0.00006 -0.00003 -0.00006 -0.00009 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00003 -0.00016 0.00003 0.00041 0.00000 -0.00020 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 0.00010 -0.00003 -0.00006 0.00010 0.00002 0.00006 -0.00008 0.00002 0.00007 -0.00009 -0.00002 -0.00005 0.00006 0.00008 -0.00009 0.00001 0.00000 -0.00006 0.00007 -0.00313 -0.00313 -0.00293 -0.00293 0.00052 0.00079 0.00031 0.00058 -0.00022 0.00014 -0.00013 0.00024 0.00009 -0.00028 -0.00040 -0.00023 -0.00034 0.00015 0.00044 0.00010 0.00038 0.00027 0.00046 0.00033 0.00052 0.00002 -0.00002 0.00015 0.00011 0.00008 0.00025 -0.00004 0.00013 -0.00010 -0.00005 -0.00029 -0.00024 0.00014 0.00007 0.00018 0.00011 -0.00011 -0.00003 -0.00016 -0.00009 2.68712 2.61898 1.92160 2.63781 2.58565 2.54610 1.95116 1.95100 2.71747 2.75606 2.69713 2.69977 2.72199 2.64890 2.07091 2.64435 2.07131 2.69696 2.06971 2.07030 2.06977 2.14944 2.00636 2.12712 2.08776 2.08501 1.90835 1.90882 1.89034 2.01727 2.08196 2.18396 2.08670 2.05211 2.14438 2.01277 2.11240 2.15801 2.09864 2.11242 2.07212 2.09928 2.07813 2.10578 2.10231 2.09311 2.08776 2.16620 2.00953 2.10745 2.09747 2.09869 2.08703 -1.00610 1.06110 2.11110 -2.10488 -0.00353 3.13787 -3.11908 0.02232 -0.00108 3.13964 -0.00175 0.00241 -3.13967 3.14075 -0.00178 -0.00194 3.13872 -3.13825 0.00314 0.00452 -3.13728 0.00174 -3.13792 -3.14107 0.00246 0.00077 -3.14094 -3.13984 0.00164 -0.00088 3.14123 3.13975 -0.00132 -0.00035 -3.14121 3.13935 -0.00152 0.00064 3.14147 -3.14084 0.00000 -0.00086 3.14148 3.14001 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.004422 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.433268e-08 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 1 1 1 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 12 4 7 18 3 7 11 19 20 6 7 8 9 11 10 13 12 14 12 16 15 17 1.4221 1.3859 1.0169 1.3958 1.3683 1.3474 1.0324 1.0324 1.438 1.4585 1.4273 1.4287 1.4404 1.4017 1.0959 1.3993 1.0961 1.4272 1.0952 1.0956 1.0953 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 7 3 2 1 1 19 6 6 7 5 5 9 1 1 2 5 5 10 6 6 12 8 8 12 3 3 6 9 9 10 1 1 1 2 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 7 18 18 7 11 19 20 20 7 8 8 9 11 11 2 5 5 10 13 13 12 14 14 12 16 16 6 15 15 10 17 17 123.1522 114.959 121.8733 119.6288 119.4604 109.3168 109.3674 108.3201 115.5793 119.2881 125.1325 119.5601 117.582 122.858 115.3251 121.0355 123.6394 120.2421 121.0294 118.7284 120.2786 119.064 120.6574 120.4547 119.929 119.6163 124.1099 115.1425 120.7476 120.1763 120.2496 119.5741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 18 18 4 4 18 18 7 3 3 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 6 6 14 14 8 8 16 1 1 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 7 7 7 7 3 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 19 20 19 20 2 5 2 5 11 1 5 6 15 9 11 9 11 1 2 1 2 10 13 10 13 12 14 12 14 3 15 3 15 12 16 12 16 10 17 10 17 9 17 9 -57.4661 60.9759 121.125 -120.433 -0.2325 179.7415 -178.7283 1.2456 -0.0494 179.8804 -0.0928 0.1246 -179.8949 179.9677 -0.0791 -0.0983 179.8549 -179.8171 0.1546 0.2534 -179.7749 0.0843 -179.8159 -179.9885 0.1112 0.0425 -179.9616 -179.9081 0.0877 -0.0552 179.9653 179.8964 -0.0831 -0.0141 -179.9758 179.8885 -0.0732 0.0283 179.9893 -179.9675 -0.0065 -0.0431 179.9955 179.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.358725 0.000000 3.612984 1.359151 0.000000 1.372629 2.767553 4.120298 0.000000 2.426608 2.412368 2.779653 3.675786 0.000000 3.690298 2.779407 2.412226 4.809101 1.402795 0.000000 1.415470 1.350732 2.338818 2.433601 1.390471 2.386497 0.000000 2.857354 3.703451 4.184631 4.203093 1.404981 2.427227 2.456418 0.000000 4.853031 4.184331 3.703146 6.067011 2.427146 1.404927 3.677303 2.792523 0.000000 4.252281 4.840790 5.032628 5.595134 2.428496 2.802291 3.719360 1.395333 2.416408 0.000000 4.096702 2.338506 1.350446 4.930313 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15905 0.83127 0.81894 0.70393 0.91673 1.01829 1.18146 0.11857 0.25515 0.41599 1.15992 0.83005 0.90446 0.77691 1.14725 0.86022 0.86271 0.28283 -0.03085 0.28366 1.16002 0.83001 0.91319 0.78611 0.97759 1.05215 0.80937 0.05753 0.17718 0.27917 1.15945 0.83089 0.86107 0.79483 0.82780 1.09137 1.11904 0.10678 0.27278 0.38346 1.17419 0.81375 0.75647 0.38242 0.93415 0.94256 0.80646 -0.06726 -0.14727 0.20856 1.17425 0.81381 0.76226 0.35194 0.94364 0.94241 0.77983 -0.16285 -0.18464 0.20351 1.17431 0.81390 0.77251 0.27334 0.91959 0.85960 0.80394 0.11874 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AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.327058 0.000000 3.620720 1.395770 0.000000 1.422144 2.749310 4.143499 0.000000 2.476311 2.492015 2.866230 3.802070 0.000000 3.738818 2.841683 2.463107 4.919688 1.437992 0.000000 1.385921 1.368257 2.389268 2.469613 1.458456 2.450700 0.000000 2.994428 3.814130 4.293201 4.416131 1.427289 2.472464 2.561267 0.000000 4.947395 4.270292 3.766989 6.225972 2.477112 1.428701 3.772471 2.841055 0.000000 4.393194 4.944330 5.126283 5.815320 2.453007 2.837069 3.822823 1.401716 2.450043 0.000000 4.117813 2.369256 1.347354 4.984710 2.461864 1.440430 2.734914 3.770414 2.519749 4.276529 0.000000 5.206290 5.129735 4.915618 6.596133 2.843968 2.452602 4.298993 2.455544 1.399308 1.427205 3.788182 0.000000 2.733968 4.204932 4.961927 4.079960 2.202424 3.475178 2.842833 1.095881 3.936587 2.154636 4.661107 3.440060 0.000000 5.893133 4.889647 4.099383 7.102115 3.465716 2.182675 4.632714 3.937121 1.096090 3.449181 2.754229 2.173390 5.032677 0.000000 5.209319 3.334291 2.066372 6.026743 3.467070 2.211032 3.828579 4.674828 2.787711 4.951551 1.095551 4.178164 5.635987 2.570786 0.000000 5.073505 5.926634 6.197890 6.476215 3.446036 3.932278 4.721871 2.167096 3.436900 1.095248 5.371763 2.186654 2.474936 4.348614 6.031900 0.000000 6.282086 6.197730 5.890507 7.679953 3.939163 3.448001 5.394181 3.441295 2.168380 2.186220 4.683417 1.095276 4.332228 2.509976 4.896241 2.509037 0.000000 1.016899 3.271353 4.480141 2.068107 2.702640 4.113897 2.107901 2.695406 5.126601 4.064728 4.773720 5.107620 2.090156 6.156397 5.866491 4.555834 6.129762 0.000000 2.014882 2.682356 3.997530 1.032419 4.103336 5.069652 2.727262 4.864980 6.416934 6.233721 4.954899 6.904376 4.639629 7.222846 5.940255 6.953594 7.990322 2.745180 0.000000 2.015452 2.723963 4.042171 1.032369 4.120207 5.097451 2.749710 4.866970 6.441114 6.237604 4.994031 6.918584 4.628660 7.252073 5.982410 6.950361 8.003922 2.742275 1.673832 0.000000 1.7060257 0.7768681 0.5353925 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3728 LenP2D= 13363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.45D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -527.733977266725 -527.772601410564 -0.038624143839 -527.842732014715 -0.070130604150 -527.626733015052 0.215998999663 -527.848586138879 -0.221853123827 -527.873339603802 -0.024753464922 -527.873788748325 -0.000449144524 -527.873823652071 -0.000034903745 -527.873828007715 -0.000004355644 -527.873781160270 0.000046847445 -527.873781047134 0.000000113137 -527.873781352810 -0.000000305676 -527.873781369264 -0.000000016454 -527.873781380299 -0.000000011035 -527.873781380449 -0.000000000150 -527.873781380494 -0.000000000045 -527.873781380488 0.000000000006 -527.873781380 17 5.262208468411e+02 -2.534492142488e+03 8.278870409503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23175278e+00 2.16451631e+00 7.41946186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.045850256 -0.012300619 -0.001180053 -0.022446618 0.006932211 0.001535813 0.006250607 -0.021057132 -0.002676172 -0.033645597 0.002032577 0.004488600 0.018113535 0.023274388 0.003170774 0.017729534 0.000279022 -0.000074400 -0.048901540 0.016312252 -0.000383919 0.012885154 0.015890788 0.000137472 0.019538857 0.002712991 -0.000805283 -0.011575946 0.017640959 0.001017010 -0.017216191 -0.027358013 -0.000796859 0.012222619 -0.019676001 -0.000478883 -0.005442696 0.003000023 -0.001505914 0.000874652 -0.006138604 -0.000126001 0.003237771 -0.005845585 0.000401653 0.002570307 0.005712095 -0.000125277 0.006329530 -0.000069377 -0.000178955 0.010516937 0.006227606 0.005449876 -0.002393898 0.007374187 -0.014070402 -0.014497274 -0.014943768 0.006200920 0.048901540 0.014292475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -527.905905206922 -527.905954922459 -0.000049715537 -527.905955244874 -0.000000322415 -527.905843259738 0.000111985136 -527.905843444757 -0.000000185020 -527.905843465637 -0.000000020879 -527.905843535098 -0.000000069461 -527.905843548252 -0.000000013154 -527.905843548466 -0.000000000214 -527.905843548528 -0.000000000062 -527.905843548535 -0.000000000007 -527.905843548534 0.000000000000 -527.905843549 12 5.253786133747e+02 -2.512781009066e+03 8.174404718420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -14.054461 -14.025693 -14.019072 -14.014576 -9.987533 -9.944970 -9.940578 -9.936276 -9.933821 -9.932816 -9.931762 -9.930920 -0.936754 -0.901357 -0.805786 -0.773733 -0.728954 -0.704099 -0.701225 -0.606225 -0.594318 -0.568267 -0.513564 -0.499654 -0.469277 -0.457752 -0.457404 -0.441023 -0.416458 -0.404573 -0.387769 -0.387592 -0.348139 -0.334197 -0.329008 -0.307612 -0.258315 -0.250594 -0.247008 -0.217311 -0.197203 -0.179542 -0.090174 -0.077282 -0.019703 0.018779 0.037195 0.062493 0.094664 0.106970 0.112085 0.113086 0.121934 0.126470 0.148922 0.151036 0.172207 0.188740 0.194298 0.200836 0.222951 0.239548 0.246480 0.257923 0.267195 0.267981 0.287499 0.292506 0.309955 0.339602 0.345262 0.353898 0.364816 0.365308 0.367597 0.380803 0.390261 0.397194 0.404142 0.406233 0.414202 0.429494 0.441412 0.457543 0.486955 0.494363 0.500536 0.514651 0.534946 0.548072 0.555967 0.569241 0.572170 0.601408 0.609350 0.621079 0.654331 0.663547 0.680222 0.718750 0.732711 0.763708 0.810766 0.818909 0.870493 0.899172 0.917111 0.940583 0.954387 0.965266 0.984382 0.996630 1.053717 1.110625 1.135858 1.165536 1.181981 1.216724 1.267725 1.311043 1.431940 1.445743 1.459325 1.554774 22.246738 22.486948 22.548100 22.604911 22.611301 22.666888 22.688174 22.760397 31.400509 31.472577 31.491278 31.555634 22.047109 22.047810 22.050278 22.047228 15.954410 15.953051 15.953267 15.954695 15.953158 15.955883 15.955686 15.954855 1.901691 1.991656 1.555081 1.941173 1.786426 1.802372 1.773261 1.671622 1.655434 1.522079 1.256213 1.690104 1.551268 1.353490 1.431442 1.410367 1.448287 1.344228 1.086835 1.361734 1.473042 1.155869 1.407990 1.316621 1.294328 1.759553 1.292535 1.778869 1.663296 2.185012 1.516293 1.676380 1.629387 1.873173 1.591773 1.516878 1.268904 1.465934 1.892144 1.469705 1.339371 1.738382 1.458813 1.821998 1.670070 1.718512 1.345648 1.469857 1.471520 1.417670 1.271725 1.217685 1.647710 1.957321 1.391379 1.327959 1.919064 1.615332 1.656945 1.412168 1.993616 1.523113 1.984041 1.932299 2.704672 1.917913 1.484460 2.503878 1.957072 1.522682 2.189007 2.087171 2.534549 1.797202 2.396973 1.680119 2.247827 2.713660 1.875088 2.070484 2.203540 2.491011 1.928363 3.028061 2.262535 2.516134 1.954690 2.357682 2.197291 2.191947 2.254326 2.394625 2.912876 2.871456 2.847814 2.699019 3.070094 3.003573 2.938505 2.966024 2.655533 2.674788 3.022121 3.073046 2.840428 2.775264 2.838185 3.544244 3.243807 3.733682 3.445023 3.863426 57.413962 57.409163 57.400325 57.407088 57.408043 57.395252 57.396333 57.380889 80.092473 80.063673 80.068556 80.052212 5.253786133747D+02 PT2331.600S 2017-04-12T09:59:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C C C C C H H H H H H H H -0.419368 -0.077158 -0.042317 -0.447479 0.195973 0.375847 0.088670 -0.362728 -0.389275 -0.245434 -0.494256 -0.227245 0.229621 0.244917 0.258976 0.238709 0.240491 0.284849 0.270877 0.276331 0.00000 -9.94497 -9.94058 -9.93628 -9.93382 -9.93282 -9.93176 -9.93092 -0.93675 -0.90136 -0.80579 -0.77373 -0.72895 -0.70410 -0.70122 -0.60623 -0.59432 -0.56827 -0.51356 -0.49965 -0.46928 -0.45775 -0.45740 -0.44102 -0.41646 -0.40457 -0.38777 -0.38759 -0.34814 -0.33420 -0.32901 -0.30761 -0.25831 -0.25059 -0.24701 -0.21731 -0.19720 -0.17954 -0.09017 -0.07728 -0.01970 0.01878 0.03719 0.06249 0.09466 0.10697 0.11208 0.11309 0.12193 0.12647 0.14892 0.15104 0.17221 0.18874 0.19430 0.20084 0.22295 0.23955 0.24648 0.25792 0.26719 0.26798 0.28750 0.29251 0.30995 0.33960 0.34526 0.35390 0.36482 0.36531 0.36760 0.38080 0.39026 0.39719 0.40414 0.40623 0.41420 0.42949 0.44141 0.45754 0.48695 0.49436 0.50054 0.51465 0.53495 0.54807 0.55597 0.56924 0.57217 0.60141 0.60935 0.62108 0.65433 0.66355 0.68022 0.71875 0.73271 0.76371 0.81077 0.81891 0.87049 0.89917 0.91711 0.94058 0.95439 0.96527 0.98438 0.99663 1.05372 1.11062 1.13586 1.16554 1.18198 1.21672 1.26773 1.31104 1.43194 1.44574 1.45932 1.55477 22.24674 22.48695 22.54810 22.60491 22.61130 22.66689 22.68817 22.76040 31.40051 31.47258 31.49128 31.55563 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 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 -14.05446 -14.02569 -14.01907 -14.01458 -9.98753 -9.94497 -9.94058 -9.93628 -9.93382 -9.93282 -9.93176 -9.93092 -0.93675 -0.90136 -0.80579 -0.77373 -0.72895 -0.70410 -0.70122 -0.60623 -0.59432 -0.56827 -0.51356 -0.49965 -0.46928 -0.45775 -0.45740 -0.44102 -0.41646 -0.40457 -0.38777 -0.38759 -0.34814 -0.33420 -0.32901 -0.30761 -0.25831 -0.25059 -0.24701 -0.21731 -0.19720 -0.17954 -0.09017 -0.07728 -0.01970 0.01878 0.03719 0.06249 0.09466 0.10697 0.11208 0.11309 0.12193 0.12647 0.14892 0.15104 0.17221 0.18874 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-0.34721 -0.47984 -0.04395 -0.19389 1.69781 -0.80950 -0.38879 -0.57485 0.16018 0.09534 -0.06073 0.52410 0.14495 -0.07140 0.02644 0.12596 -0.19706 -0.04199 -0.09174 -0.11778 0.06941 -0.02428 -0.01267 -0.00461 -0.00610 0.02851 -0.01096 -0.02606 -0.01747 -0.06153 -0.07503 -0.01874 -0.00336 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15908 0.83127 0.81645 0.71592 0.88393 0.98468 1.23343 0.12673 0.16961 0.48618 1.15997 0.83006 0.90217 0.78308 1.11708 0.83996 0.89175 0.31518 -0.00838 0.31496 1.16009 0.82997 0.91675 0.79463 0.98919 1.01576 0.81004 0.07929 0.17111 0.28048 1.15946 0.83096 0.85529 0.77820 0.80806 1.23262 0.97780 0.15671 0.49713 0.19659 1.17429 0.81386 0.74971 0.45178 0.89976 0.92499 0.79969 -0.06588 -0.18714 0.21829 1.17435 0.81388 0.75709 0.43443 0.92686 0.91916 0.76493 -0.14763 -0.19176 0.21050 1.17439 0.81393 0.77239 0.29114 0.90547 0.86365 0.78357 0.13440 -0.01913 0.20632 1.17437 0.81404 0.75128 0.54876 0.92576 0.92658 0.76331 0.07455 0.10974 0.24636 1.17439 0.81403 0.75438 0.55781 0.91566 0.94353 0.75034 0.06585 0.16265 0.23828 1.17442 0.81414 0.75645 0.53368 0.92138 0.93243 0.74763 0.02609 0.10148 0.23710 1.17436 0.81405 0.76141 0.53687 0.87237 0.94771 0.78457 0.15099 0.18879 0.24008 1.17442 0.81416 0.75784 0.52570 0.94566 0.91148 0.74479 0.14881 -0.03666 0.23799 0.51778 0.26988 0.51378 0.24471 0.51344 0.23494 0.51501 0.24994 0.51485 0.24864 0.49629 0.17924 0.49639 0.19761 0.49679 0.19832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C C C C C H H H H H H H H -0.407304 -0.145846 -0.047308 -0.492816 0.220652 0.338196 0.073881 -0.334755 -0.376913 -0.244798 -0.471199 -0.224186 0.212340 0.241506 0.251621 0.235055 0.236508 0.324471 0.305998 0.304895 0.00000 1.53626671e+00 1.16641189e+00 3.19405442e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9048 2.9647 0.0812 4.9034 -65.6653 -68.7888 -71.7919 -4.2546 -0.3692 0.4140 3.0834 -0.0402 -3.0432 -4.2546 -0.3692 0.4140 39.9261 -5.9624 -6.1859 43.6116 -9.1009 -2.6268 -10.0656 -8.5174 -2.0075 2.1716 -1581.6649 -822.4018 -82.6841 85.3469 15.2094 23.9163 -16.4604 15.2924 -21.9078 -503.0041 -302.1617 -167.7543 -9.6897 8.1160 0.9856 0 -527.9058435 4.225E-9 4.146E-5 2.2924136,-0.0298564,-2.2625573,-3.1631865,-0.274502,0.3077655 C01 [X(C8H8N4)] 1.5362667 1.1664119 0.0319405 @ -0.000068178 0.000011731 0.000026124 -0.000079389 0.000021896 -0.000006883 0.000033302 -0.000038757 0.000006212 0.000206804 0.000089053 0.000006428 -0.000035620 0.000046337 0.000014799 0.000052295 -0.000066552 -0.000000604 0.000042266 0.000036075 -0.000002016 -0.000029890 -0.000030560 -0.000012498 -0.000051538 -0.000006907 -0.000004932 0.000034247 -0.000020659 -0.000005818 0.000006957 0.000040207 0.000002193 -0.000002557 0.000034186 0.000002932 0.000011209 0.000003850 0.000007573 0.000005982 0.000001157 0.000004735 -0.000012153 -0.000006619 0.000011972 -0.000004256 -0.000000731 -0.000005960 -0.000000882 -0.000015061 -0.000004858 -0.000024303 -0.000021434 -0.000024415 -0.000052624 -0.000032954 -0.000056862 -0.000031672 -0.000044261 0.000041880 152.11239999999998 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003637 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2461.inp" -scrdir="/scratch/" chk=000003637-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 000003637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000059 0.061642 0.013223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.0560555653 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.327058 0.000000 3.620721 1.395770 0.000000 1.422145 2.749310 4.143499 0.000000 2.476310 2.492015 2.866230 3.802070 0.000000 3.738818 2.841683 2.463108 4.919687 1.437992 0.000000 1.385921 1.368257 2.389269 2.469613 1.458456 2.450700 0.000000 2.994428 3.814129 4.293201 4.416131 1.427289 2.472464 2.561267 0.000000 4.947395 4.270293 3.766990 6.225973 2.477113 1.428702 3.772471 2.841055 0.000000 4.393194 4.944331 5.126284 5.815321 2.453008 2.837069 3.822823 1.401716 2.450043 0.000000 4.117813 2.369256 1.347354 4.984709 2.461865 1.440430 2.734915 3.770414 2.519750 4.276530 0.000000 5.206289 5.129735 4.915618 6.596132 2.843968 2.452602 4.298992 2.455543 1.399308 1.427204 3.788183 0.000000 2.733967 4.204932 4.961928 4.079960 2.202424 3.475178 2.842832 1.095881 3.936587 2.154636 4.661108 3.440059 0.000000 5.893132 4.889647 4.099383 7.102114 3.465716 2.182675 4.632714 3.937120 1.096090 3.449182 2.754229 2.173391 5.032677 0.000000 5.209319 3.334291 2.066373 6.026743 3.467070 2.211032 3.828579 4.674827 2.787711 4.951551 1.095551 4.178163 5.635987 2.570785 0.000000 5.073505 5.926635 6.197891 6.476215 3.446036 3.932279 4.721871 2.167096 3.436900 1.095248 5.371764 2.186654 2.474937 4.348615 6.031900 0.000000 6.282086 6.197730 5.890508 7.679953 3.939163 3.448001 5.394181 3.441295 2.168380 2.186220 4.683417 1.095277 4.332228 2.509977 4.896241 2.509037 0.000000 1.016899 3.271353 4.480142 2.068107 2.702639 4.113897 2.107901 2.695407 5.126601 4.064728 4.773720 5.107619 2.090156 6.156397 5.866491 4.555834 6.129762 0.000000 2.014882 2.682356 3.997531 1.032419 4.103336 5.069652 2.727262 4.864980 6.416935 6.233721 4.954899 6.904376 4.639629 7.222846 5.940256 6.953594 7.990322 2.745180 0.000000 2.015453 2.723962 4.042172 1.032369 4.120207 5.097452 2.749710 4.866970 6.441114 6.237605 4.994031 6.918584 4.628660 7.252073 5.982410 6.950362 8.003923 2.742275 1.673832 0.000000 C8H8N4 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 0 152.11239999999998 AuxInfo=1/0/N:12,10,9,8,11,6,5,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:20NN2N2NC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s1;;s5;s1s2s5;s5;s6;s8;s3s6;s9s10;s8;s9;s11;s10;s12;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.7060254 0.7768681 0.5353925 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= 3916 NPrTT= 20376 LenC2= 3728 LenP2D= 13363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.45D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -527.783207585327 -527.809101159054 -0.025893573727 -527.873228165300 -0.064127006247 -527.688220668235 0.185007497065 -527.886304947567 -0.198084279332 -527.905625589317 -0.019320641750 -527.905806022648 -0.000180433331 -527.905820032264 -0.000014009616 -527.905820193596 -0.000000161332 -527.905821081811 -0.000000888215 -527.905857154107 -0.000036072296 -527.905857257671 -0.000000103564 -527.905857194455 0.000000063216 -527.905857284229 -0.000000089774 -527.905857285390 -0.000000001161 -527.905857285475 -0.000000000085 -527.905857285480 -0.000000000005 -527.905857285483 -0.000000000003 -527.905857285 18 5.253785828682e+02 -2.512781010758e+03 8.174405150395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 4.85D+02 1.29D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.60D+02 2.90D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 8.48D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 5.09D-04 2.98D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.04D-07 3.94D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 7.22D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.21D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.386 2.760 130.015 0.152 -0.103 49.447 352.187 12.117 305.951 0.391 -0.273 74.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT662.400S 2017-04-12T10:02:36.000+02:00 -14.05447 -14.02569 -14.01908 -14.01457 -9.98753 -9.94496 -9.94058 -9.93627 -9.93382 -9.93281 -9.93176 -9.93092 -0.93675 -0.90136 -0.80579 -0.77373 -0.72895 -0.70410 -0.70122 -0.60622 -0.59432 -0.56827 -0.51357 -0.49966 -0.46928 -0.45775 -0.45741 -0.44102 -0.41645 -0.40457 -0.38776 -0.38759 -0.34814 -0.33419 -0.32901 -0.30761 -0.25831 -0.25059 -0.24701 -0.21731 -0.19720 -0.17954 -0.09017 -0.07728 -0.01970 0.01878 0.03720 0.06249 0.09467 0.10698 0.11208 0.11309 0.12194 0.12647 0.14892 0.15104 0.17221 0.18875 0.19431 0.20084 0.22296 0.23957 0.24650 0.25792 0.26720 0.26799 0.28751 0.29251 0.30996 0.33961 0.34526 0.35389 0.36483 0.36532 0.36760 0.38079 0.39026 0.39720 0.40411 0.40624 0.41420 0.42949 0.44142 0.45755 0.48694 0.49435 0.50053 0.51465 0.53493 0.54807 0.55596 0.56925 0.57215 0.60141 0.60934 0.62108 0.65430 0.66354 0.68021 0.71873 0.73269 0.76368 0.81075 0.81891 0.87049 0.89917 0.91712 0.94058 0.95439 0.96526 0.98439 0.99663 1.05372 1.11063 1.13587 1.16551 1.18198 1.21672 1.26773 1.31103 1.43194 1.44575 1.45933 1.55477 22.24674 22.48695 22.54810 22.60491 22.61130 22.66689 22.68818 22.76040 31.40050 31.47257 31.49128 31.55563 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 N N N N C C C C C C C C H H H H H H H H -0.407373 -0.145831 -0.047340 -0.492792 0.220764 0.338246 0.073858 -0.334856 -0.376958 -0.244800 -0.471145 -0.224224 0.212337 0.241525 0.251628 0.235049 0.236523 0.324485 0.306002 0.304900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.082888 -0.145831 -0.047340 0.118110 0.220764 0.338246 0.073858 -0.122519 -0.135432 -0.009751 -0.219517 0.012299 0.00000 -1.43768440e+00 -1.28639012e+00 3.32243526e-03 1.65385753e+02 2.76022062e+00 1.30015418e+02 1.51707627e-01 -1.03252181e-01 4.94470768e+01 -9.4575 -2.9845 -0.0008 -0.0007 -0.0006 8.4062 60.8979 112.7551 121.9476 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 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 60.8732 112.7463 121.9468 184.9043 187.3350 249.9464 320.3105 391.9617 428.8689 445.4058 465.2282 486.1921 542.1363 586.8259 635.2805 663.7855 724.4503 757.9339 786.5852 788.3543 839.7349 854.2346 886.0700 893.8676 958.3512 997.1596 998.6555 1034.0118 1082.5795 1139.1863 1178.1504 1209.3739 1230.3082 1254.5851 1275.9320 1298.4394 1339.2610 1387.1218 1401.2173 1413.1340 1457.9220 1493.3623 1520.8749 1571.3048 1620.1308 1689.8773 3125.1196 3132.8100 3138.2594 3148.4788 3166.7616 3370.7649 3474.2764 3601.7806 2.2244 1.4273 3.9641 4.5964 4.3833 4.5045 4.4703 2.0110 5.4554 2.5978 1.8955 7.6998 8.1469 3.6858 5.6255 4.3778 4.9295 1.4281 7.5909 3.1086 2.4350 1.3209 1.5910 3.5643 1.3983 1.3477 6.1867 2.2258 4.9481 1.7173 1.1271 3.4597 1.8826 2.3821 2.2534 1.1466 2.1528 2.8010 1.9988 4.2648 2.1274 4.0584 3.1052 6.8989 6.1901 1.0590 1.0865 1.0885 1.0915 1.0949 1.1006 1.0434 1.0968 1.0786 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