Gaussian 09 GINC-KIMIK2080 CBGUSER 000254260 EM64L-G09RevD.01 14-Feb-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 134.1137 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10840.inp" -scrdir="/scratch/" chk=000254260.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254260 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 5 13 14 15 16 17 18 19 20 21 7 8 9 22 10 23 11 24 11 25 26 1.4999 1.4083 1.0203 1.5444 1.5398 1.5373 1.0945 1.0957 1.0965 1.0967 1.0949 1.0942 1.097 1.0933 1.1002 1.412 1.4204 1.3939 1.0894 1.3912 1.085 1.3976 1.0899 1.4001 1.0899 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 6 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 5 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 125.0219 114.0256 114.8697 106.6034 110.9523 109.6347 109.3611 109.3203 110.8644 112.4168 110.6689 111.6165 106.9146 107.9583 106.9952 111.9962 111.7416 111.2847 106.7585 107.2197 107.5674 111.1585 111.4707 111.678 107.9875 106.655 107.6659 123.289 117.5185 119.1062 119.8727 120.2828 119.8313 119.8745 120.3059 119.8176 121.0011 119.3267 119.6721 120.8658 119.5085 119.6254 119.2782 120.4235 120.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 12 12 12 2 2 12 12 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 4 5 3 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 -171.5225 -52.5354 70.2524 -20.5208 98.4664 -138.7459 -23.0161 160.3965 -173.8042 9.6084 63.1055 -177.4224 -58.3759 -56.9139 62.5582 -178.3953 -178.463 -58.991 60.0556 60.7448 -58.9831 -179.254 178.059 58.3311 -61.9398 -61.329 178.9432 58.6723 51.6183 172.1528 -67.3658 -64.9056 55.6289 176.1103 174.4581 -65.0074 55.4741 -176.395 2.2794 0.1409 178.8153 176.4074 -3.0778 -0.3277 -179.813 -0.0898 179.836 -178.7702 1.1556 0.4666 -179.7314 179.9544 -0.2436 0.2204 -179.9345 -179.7052 0.14 -0.4109 179.7437 179.7874 -0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 4656 NPrTT= 23281 LenC2= 4475 LenP2D= 15675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00224 0.00247 0.00396 0.00842 0.01881 0.01939 0.01996 0.02044 0.02104 0.02118 0.02132 0.02146 0.02156 0.03682 0.04748 0.05328 0.05365 0.05370 0.05434 0.05521 0.05617 0.05654 0.06081 0.14613 0.15204 0.15624 0.15883 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16038 0.16093 0.16131 0.16221 0.16343 0.18606 0.21984 0.22039 0.23337 0.23776 0.27746 0.28666 0.29452 0.31118 0.32781 0.33732 0.34053 0.34108 0.34171 0.34271 0.34292 0.34348 0.34437 0.34732 0.34826 0.35022 0.35371 0.35594 0.37891 0.40355 0.41872 0.44083 0.44481 0.45491 0.46010 0.48698 0.50307 RFO step: Lambda=-3.93223853D-07. 1 2 3 0.00204084 0.00000436 0.00000000 0.00004274 0.00004256 0.00004256 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 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.81134 2.64601 1.92903 2.93189 2.93927 2.93981 2.09084 2.08502 2.09087 2.08294 2.08752 2.08918 2.08749 2.08898 2.08282 2.69960 2.70616 2.66783 2.06372 2.65763 2.07592 2.66957 2.07250 2.67641 2.07208 2.06861 2.26975 2.00668 2.00675 1.84603 1.94289 1.94536 1.89407 1.89177 1.93991 1.93671 1.92466 1.93651 1.88350 1.89744 1.88335 1.95754 1.92167 1.92406 1.87841 1.88592 1.89447 1.92111 1.92222 1.95889 1.89547 1.87966 1.88478 2.17661 2.05521 2.05137 2.10284 2.10922 2.07113 2.11748 2.07778 2.08793 2.12090 2.07160 2.09069 2.10760 2.08039 2.09520 2.06620 2.10896 2.10803 3.14123 -1.08802 1.08876 -0.00141 2.05252 -2.05389 -0.00421 3.13753 3.13843 -0.00300 1.04602 3.13206 -1.06541 -1.04035 1.04569 3.13141 3.13410 -1.06304 1.02268 1.06169 -1.02948 -3.11919 3.08633 0.99515 -1.09455 -1.11815 3.07386 0.98416 1.00628 3.09572 -1.08697 -1.01837 1.07107 -3.11162 -3.09846 -1.00902 1.09147 -3.14138 0.00032 0.00005 -3.14143 3.14144 -0.00011 -0.00001 -3.14155 -0.00013 -3.14127 3.14135 0.00021 0.00004 3.14155 3.14158 -0.00009 0.00016 -3.14124 3.14129 -0.00011 -0.00011 3.14129 3.14156 -0.00023 0.00000 -0.00014 0.00001 0.00001 0.00010 0.00003 0.00005 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00008 0.00003 0.00002 0.00001 0.00011 0.00002 0.00004 0.00005 0.00002 0.00002 0.00011 0.00002 0.00004 -0.00015 0.00002 0.00013 -0.00004 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00010 0.00011 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00024 -0.00004 0.00016 -0.00028 0.00002 -0.00024 0.00010 0.00011 0.00001 0.00014 0.00007 0.00014 0.00007 0.00008 0.00008 -0.00011 0.00006 0.00012 0.00014 0.00002 0.00011 0.00003 0.00005 0.00019 0.00003 0.00007 -0.00041 -0.00033 -0.00012 -0.00036 -0.00001 0.00015 0.00031 -0.00001 -0.00008 0.00005 0.00000 -0.00034 0.00005 0.00002 0.00023 -0.00055 -0.00005 0.00045 0.00024 -0.00005 -0.00002 0.00020 -0.00027 -0.00011 -0.00005 0.00031 -0.00008 -0.00028 0.00020 0.00007 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00004 0.00149 0.00163 0.00163 -0.00294 -0.00280 -0.00280 -0.00217 -0.00182 0.00231 0.00265 0.00096 0.00105 0.00112 0.00102 0.00111 0.00118 0.00094 0.00103 0.00110 0.00172 0.00182 0.00160 0.00146 0.00156 0.00134 0.00160 0.00170 0.00148 0.00074 0.00063 0.00028 0.00109 0.00099 0.00063 0.00077 0.00066 0.00031 0.00041 0.00055 0.00007 0.00021 -0.00044 -0.00041 -0.00012 -0.00009 0.00006 -0.00001 -0.00008 -0.00015 0.00004 0.00003 0.00001 0.00000 -0.00014 -0.00011 -0.00007 -0.00004 0.00009 0.00006 0.00010 0.00007 0.00005 -0.00013 -0.00008 0.00033 0.00027 0.00015 0.00002 -0.00006 0.00009 -0.00011 -0.00004 -0.00009 -0.00009 0.00014 -0.00002 0.00008 -0.00003 0.00010 -0.00012 -0.00002 0.00002 -0.00005 0.00000 0.00004 0.00000 0.00001 -0.00013 -0.00015 0.00028 -0.00016 0.00037 -0.00026 -0.00042 0.00035 0.00010 0.00006 0.00007 -0.00013 0.00000 -0.00002 0.00002 0.00059 -0.00013 -0.00063 0.00033 -0.00022 0.00007 0.00026 0.00002 -0.00012 -0.00027 0.00005 0.00005 0.00011 0.00004 -0.00015 0.00008 0.00017 -0.00025 0.00011 -0.00020 0.00009 -0.00001 -0.00006 0.00007 0.00002 0.00000 -0.00002 -0.00005 0.00007 -0.00002 -0.00064 -0.00104 -0.00083 -0.00029 -0.00068 -0.00047 0.00217 0.00092 0.00182 0.00057 0.00169 0.00177 0.00176 0.00155 0.00163 0.00162 0.00147 0.00155 0.00154 0.00315 0.00243 0.00283 0.00292 0.00220 0.00260 0.00314 0.00243 0.00282 0.00315 0.00299 0.00299 0.00328 0.00312 0.00311 0.00351 0.00335 0.00335 -0.00082 -0.00055 0.00043 0.00070 0.00087 0.00087 -0.00030 -0.00029 -0.00021 -0.00013 -0.00047 -0.00039 -0.00007 -0.00003 -0.00008 -0.00004 -0.00016 0.00000 -0.00024 -0.00008 0.00030 0.00014 0.00026 0.00010 0.00029 -0.00016 0.00008 0.00005 0.00029 -0.00009 0.00012 0.00004 0.00009 0.00003 0.00004 0.00005 -0.00002 0.00022 0.00006 -0.00004 0.00003 0.00021 0.00002 0.00001 0.00013 -0.00002 0.00005 0.00023 0.00003 0.00008 -0.00026 -0.00020 0.00045 -0.00052 0.00036 -0.00011 -0.00011 0.00034 0.00002 0.00011 0.00007 -0.00047 0.00004 0.00000 0.00026 0.00004 -0.00018 -0.00018 0.00056 -0.00027 0.00004 0.00046 -0.00025 -0.00022 -0.00032 0.00036 -0.00003 -0.00017 0.00025 -0.00008 0.00009 0.00015 -0.00024 0.00009 -0.00022 0.00014 -0.00003 -0.00008 0.00011 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00003 0.00086 0.00061 0.00081 -0.00324 -0.00349 -0.00328 0.00002 -0.00089 0.00412 0.00320 0.00265 0.00282 0.00288 0.00257 0.00274 0.00280 0.00241 0.00258 0.00265 0.00487 0.00426 0.00443 0.00438 0.00377 0.00394 0.00474 0.00413 0.00430 0.00388 0.00362 0.00326 0.00437 0.00411 0.00375 0.00428 0.00402 0.00366 -0.00040 0.00000 0.00051 0.00091 0.00043 0.00047 -0.00042 -0.00038 -0.00015 -0.00015 -0.00055 -0.00054 -0.00003 0.00000 -0.00007 -0.00004 -0.00030 -0.00011 -0.00031 -0.00012 0.00039 0.00020 0.00037 0.00018 2.81163 2.64585 1.92911 2.93194 2.93956 2.93972 2.09096 2.08506 2.09096 2.08297 2.08755 2.08923 2.08746 2.08919 2.08288 2.69956 2.70619 2.66804 2.06374 2.65763 2.07605 2.66955 2.07254 2.67664 2.07211 2.06869 2.26949 2.00649 2.00720 1.84551 1.94324 1.94525 1.89396 1.89211 1.93993 1.93682 1.92472 1.93604 1.88354 1.89744 1.88360 1.95758 1.92149 1.92387 1.87898 1.88565 1.89451 1.92157 1.92197 1.95867 1.89515 1.88001 1.88475 2.17644 2.05545 2.05129 2.10293 2.10937 2.07088 2.11756 2.07755 2.08807 2.12086 2.07152 2.09080 2.10758 2.08036 2.09525 2.06615 2.10897 2.10806 -3.14109 -1.08741 1.08957 -0.00465 2.04903 -2.05717 -0.00419 3.13664 -3.14064 0.00020 1.04867 3.13488 -1.06252 -1.03778 1.04843 3.13422 3.13652 -1.06046 1.02533 1.06656 -1.02523 -3.11476 3.09070 0.99892 -1.09061 -1.11341 3.07799 0.98846 1.01017 3.09934 -1.08370 -1.01400 1.07517 -3.10787 -3.09418 -1.00501 1.09513 3.14140 0.00032 0.00056 -3.14052 -3.14132 0.00036 -0.00043 3.14125 -0.00029 -3.14142 3.14080 -0.00033 0.00001 3.14155 3.14151 -0.00013 -0.00014 -3.14135 3.14098 -0.00023 0.00028 3.14149 -3.14126 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000038 0.009086 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.141109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 5 13 14 15 16 17 18 19 20 21 7 8 9 22 10 23 11 24 11 25 26 1.4877 1.4002 1.0208 1.5515 1.5554 1.5557 1.1064 1.1033 1.1064 1.1022 1.1047 1.1055 1.1046 1.1054 1.1022 1.4286 1.432 1.4118 1.0921 1.4064 1.0985 1.4127 1.0967 1.4163 1.0965 1.0947 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A39 A40 A41 A42 A43 A44 A45 2 2 6 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 5 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 130.0472 114.9745 114.9783 105.7695 111.3191 111.4611 108.5224 108.3903 111.1486 110.9652 110.2747 110.9538 107.9167 108.7151 107.9077 112.1586 110.1035 110.2403 107.6252 108.0552 108.5449 110.0714 110.1353 112.2362 108.6023 107.6963 107.9897 124.7106 117.7546 117.5349 120.4838 120.8494 118.6668 121.3224 119.0479 119.6297 121.5184 118.6941 119.7875 120.7563 119.1976 120.0461 118.3843 120.8344 120.7813 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 12 12 12 2 2 12 12 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 4 5 3 4 5 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 -180.0205 -62.3389 62.3813 -0.081 117.6007 -117.6792 -0.2415 179.7674 -180.181 -0.1721 59.9323 179.4538 -61.0433 -59.6077 59.9138 179.4167 179.5709 -60.9076 58.5953 60.8302 -58.9851 -178.7165 176.8334 57.0181 -62.7133 -64.0652 176.1195 56.3881 57.6557 177.3716 -62.2786 -58.3483 61.3676 -178.2826 -177.5287 -57.8128 62.5369 180.012 0.0185 0.0031 -179.9904 -180.0087 -0.0061 -0.0004 180.0022 -0.0077 -179.9817 179.986 0.012 0.002 179.9977 179.9994 -0.0049 0.0091 -179.9798 179.9828 -0.006 -0.0062 179.9826 -180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499922 0.000000 2.441066 1.544405 0.000000 2.504519 1.539824 2.516551 0.000000 2.482478 1.537304 2.513862 2.533878 0.000000 1.408257 2.580190 3.802123 3.090748 3.205757 0.000000 2.481883 3.082100 4.559625 3.279829 3.189107 1.412007 0.000000 2.418510 3.816876 4.790895 4.270276 4.568763 1.420415 2.441832 0.000000 3.738526 4.468333 5.933626 4.516443 4.515723 2.428434 1.393889 2.797389 0.000000 3.696214 4.996786 6.109684 5.272027 5.563805 2.433394 2.800337 1.391156 2.413977 0.000000 4.222889 5.272852 6.604489 5.384969 5.556029 2.817123 2.429576 2.427761 1.397569 1.400081 0.000000 1.020332 2.130034 2.455451 3.067897 3.302733 2.057390 3.353658 2.522408 4.485642 3.909401 4.718927 0.000000 2.736403 2.207311 1.094471 2.764310 3.487927 4.046364 4.987320 4.803678 6.296458 6.152665 6.803853 2.403539 0.000000 3.410259 2.186425 1.095738 2.783958 2.752409 4.699556 5.256229 5.790690 6.644781 7.068962 7.447619 3.535756 1.759643 0.000000 2.686723 2.198906 1.096496 3.486556 2.775616 4.074448 4.922882 4.949334 6.270475 6.288907 6.865528 2.565939 1.772061 1.762187 0.000000 2.790828 2.199700 3.490379 1.096660 2.817151 2.853858 2.629363 4.043687 3.705890 4.803470 4.676165 3.529033 3.780320 3.802887 4.357930 0.000000 2.772611 2.195195 2.764090 1.094897 3.497692 3.348463 3.808083 4.247143 4.935311 5.278479 5.579558 3.014822 2.560194 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5.651955 5.882766 3.221412 3.765591 3.093580 2.514810 3.887851 4.363318 3.792566 0.000000 3.466710 2.196842 2.768445 2.795433 1.105438 4.283787 4.310557 5.612884 5.616567 6.662084 6.682420 4.114597 3.789676 2.553309 3.112157 3.208885 3.792403 2.558513 1.794803 0.000000 2.824771 2.220961 3.503386 2.863737 1.102179 3.067991 2.759726 4.398623 3.947385 5.220550 5.054474 3.708502 4.380429 3.793192 3.776332 2.734885 3.885449 3.174571 1.781919 1.785884 0.000000 2.794051 2.907503 4.457060 2.879421 2.874336 2.198502 1.092074 3.449372 2.159830 3.915904 3.439095 3.792213 4.944443 4.985935 4.941325 2.102383 3.597456 3.604615 3.573142 3.617452 2.096753 0.000000 2.632279 4.114382 4.684638 4.934537 4.942276 2.187497 3.443103 1.098528 3.905766 2.170760 3.444757 2.277718 4.569325 5.773128 4.588086 4.989207 4.845296 5.984683 4.841907 5.988752 5.017112 4.365138 0.000000 4.663916 5.244526 6.755484 5.187170 5.186325 3.449863 2.163935 3.903918 1.096717 3.428054 2.176646 5.487683 7.121833 7.396748 7.122437 4.271314 5.674810 5.958904 5.651549 5.975102 4.277268 2.462212 5.002439 0.000000 4.588542 6.013147 6.927381 6.565122 6.572465 3.459425 3.920726 2.164407 3.428985 1.096498 2.182505 4.600109 6.888895 7.965978 6.904155 6.227845 6.550449 7.646407 6.541004 7.656233 6.256103 5.012395 2.484359 4.342871 0.000000 5.367855 6.470533 7.770035 6.692142 6.696233 3.969748 3.456584 3.447462 2.186134 2.188837 1.094661 5.831866 7.932943 8.645691 7.941118 5.981921 6.906060 7.666540 6.888703 7.681203 6.001966 4.338582 4.349755 2.518615 2.525529 0.000000 2.4487978 0.6228972 0.5602192 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 4656 NPrTT= 23281 LenC2= 4460 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.51D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.919887232194 -444.016142977462 -0.096255745268 -444.184192025298 -0.168049047836 -444.181939590951 0.002252434346 -444.191416338973 -0.009476748021 -444.191621108281 -0.000204769309 -444.191626616045 -0.000005507763 -444.191628218373 -0.000001602328 -444.191538271749 0.000089946624 -444.191538450023 -0.000000178274 -444.191538468591 -0.000000018568 -444.191538568294 -0.000000099703 -444.191538573536 -0.000000005242 -444.191538573612 -0.000000000077 -444.191538573649 -0.000000000037 -444.191538573653 -0.000000000003 -444.191538574 16 4.421820190710e+02 -2.243231872374e+03 7.507575386121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65017749e-01 2.19666003e-01 2.87271467e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002443437 0.000042448 -0.007850851 0.002934161 0.003225327 0.007598108 -0.000409706 -0.003691457 -0.000035879 0.001723123 0.000991360 -0.005091737 0.002078239 -0.006913568 -0.000512551 -0.015380352 0.003262720 0.012616029 -0.005240452 -0.003347127 -0.004660005 -0.002157628 -0.002527823 -0.002201454 0.004476478 -0.004791050 -0.007225735 0.007734818 0.006366320 0.005508655 0.010346990 -0.001034469 -0.002389751 -0.000130665 0.001129810 0.001669869 0.001896355 0.008416939 0.000134631 -0.003533900 -0.001890682 -0.004293565 0.001669552 -0.003327793 0.005506382 0.003839390 -0.001479989 -0.001503237 -0.000644433 0.006668207 0.003067367 -0.006633235 -0.003005126 -0.003276682 -0.000196403 -0.000404245 0.005340254 -0.007073816 -0.000667389 -0.004302289 -0.004370998 -0.002324390 -0.000232497 0.004664433 0.001196173 -0.001467716 -0.004123581 0.004589045 0.005838115 0.001186399 -0.002783750 -0.003341832 0.002749710 0.002708212 0.002471788 0.007038959 -0.000407702 -0.001365419 0.015380352 0.004627026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.197616655943 -444.197734521422 -0.000117865479 -444.197733152164 0.000001369257 -444.197735120928 -0.000001968764 -444.197839290102 -0.000104169173 -444.197839522562 -0.000000232460 -444.197839468069 0.000000054494 -444.197839627944 -0.000000159876 -444.197839633619 -0.000000005675 -444.197839633797 -0.000000000178 -444.197839633835 -0.000000000037 -444.197839633838 -0.000000000003 -444.197839634 12 4.417504198579e+02 -2.228327350422e+03 7.435547664658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -13.999941 -9.953136 -9.937812 -9.894000 -9.892193 -9.891521 -9.888248 -9.886204 -9.882986 -9.882874 -9.881501 -0.846406 -0.755637 -0.716208 -0.660444 -0.643126 -0.623557 -0.619531 -0.544888 -0.536541 -0.498962 -0.465583 -0.429866 -0.425164 -0.400662 -0.389523 -0.376785 -0.368550 -0.357968 -0.353079 -0.342361 -0.331557 -0.323999 -0.319122 -0.304527 -0.298744 -0.290935 -0.280788 -0.248406 -0.210439 -0.156341 -0.022295 -0.005767 0.062959 0.081343 0.101987 0.104981 0.109120 0.121304 0.126841 0.133571 0.144906 0.151472 0.154889 0.159814 0.161185 0.163564 0.171194 0.175848 0.197926 0.206454 0.217038 0.230398 0.232636 0.239022 0.258136 0.275779 0.276485 0.284312 0.289284 0.292231 0.316259 0.321419 0.335210 0.340476 0.347614 0.373140 0.374449 0.379508 0.380364 0.386041 0.388833 0.412726 0.415985 0.418227 0.427085 0.443113 0.451900 0.468242 0.472309 0.489184 0.504817 0.515537 0.537976 0.583548 0.605004 0.638180 0.660775 0.677620 0.681418 0.713198 0.735176 0.817340 0.835494 0.914297 0.923060 0.931578 0.955484 0.968098 0.977535 1.003332 1.026887 1.045727 1.061380 1.066261 1.099441 1.136570 1.139486 1.157261 1.160580 1.192616 1.215031 1.241702 1.248511 1.280792 1.308762 1.325974 1.493289 1.567832 22.300795 22.511454 22.567254 22.572615 22.628372 22.635530 22.645837 22.651031 22.694105 22.789753 31.566040 22.046214 15.963036 15.957750 15.955882 15.956314 15.956045 15.955111 15.955122 15.956181 15.956247 15.956338 1.777609 1.485330 1.512919 1.581190 1.613740 1.396530 1.336543 1.463028 1.483496 1.430193 1.216050 1.211979 1.251305 0.992177 1.067578 1.340236 1.196921 1.197311 0.992876 1.156038 1.271982 1.048835 1.049820 1.360967 1.175772 1.341924 1.388840 1.263774 1.128241 1.527766 1.359013 1.530912 1.188506 1.152065 1.189721 1.366862 1.068580 1.124120 1.644620 1.430671 1.166241 1.203884 1.255336 0.859484 1.033168 1.113777 1.081556 0.971011 1.197776 1.163227 1.595664 1.104611 1.493517 1.316076 1.464914 1.622893 1.372893 1.199322 1.104626 1.365144 1.199664 1.453458 1.710156 1.438466 1.360186 2.365665 2.114996 1.751227 1.273853 1.245308 1.607529 2.102014 2.500895 1.587635 1.901424 2.201318 2.098279 2.333628 1.632275 2.011374 1.611218 2.083703 1.835740 2.215580 2.113915 3.415274 1.756572 2.008469 2.134310 2.571954 2.704308 2.784137 2.854701 2.890981 2.834903 2.964083 3.169810 3.024968 2.917204 2.923469 2.906310 2.852116 2.777823 2.618164 2.740391 2.590214 2.628615 2.621417 2.590432 2.731762 2.703534 2.550487 2.845005 2.660395 2.705833 2.678362 2.994355 3.945158 57.411032 57.416564 57.409229 57.406082 57.398351 57.384771 57.384994 57.390383 57.397101 57.381234 80.069782 4.417504198579D+02 PT1176.300S 2018-02-14T12:01:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.449457 0.284669 -0.767635 -0.717107 -0.688556 0.471633 -0.314598 -0.456700 -0.272234 -0.199573 -0.276615 0.278837 0.217938 0.225588 0.232433 0.249189 0.218987 0.212742 0.233830 0.206813 0.214049 0.204137 0.220089 0.221746 0.221825 0.227970 0.00000 -9.89152 -9.88825 -9.88620 -9.88299 -9.88287 -9.88150 -0.84641 -0.75564 -0.71621 -0.66044 -0.64313 -0.62356 -0.61953 -0.54489 -0.53654 -0.49896 -0.46558 -0.42987 -0.42516 -0.40066 -0.38952 -0.37678 -0.36855 -0.35797 -0.35308 -0.34236 -0.33156 -0.32400 -0.31912 -0.30453 -0.29874 -0.29093 -0.28079 -0.24841 -0.21044 -0.15634 -0.02229 -0.00577 0.06296 0.08134 0.10199 0.10498 0.10912 0.12130 0.12684 0.13357 0.14491 0.15147 0.15489 0.15981 0.16119 0.16356 0.17119 0.17585 0.19793 0.20645 0.21704 0.23040 0.23264 0.23902 0.25814 0.27578 0.27648 0.28431 0.28928 0.29223 0.31626 0.32142 0.33521 0.34048 0.34761 0.37314 0.37445 0.37951 0.38036 0.38604 0.38883 0.41273 0.41599 0.41823 0.42709 0.44311 0.45190 0.46824 0.47231 0.48918 0.50482 0.51554 0.53798 0.58355 0.60500 0.63818 0.66077 0.67762 0.68142 0.71320 0.73518 0.81734 0.83549 0.91430 0.92306 0.93158 0.95548 0.96810 0.97754 1.00333 1.02689 1.04573 1.06138 1.06626 1.09944 1.13657 1.13949 1.15726 1.16058 1.19262 1.21503 1.24170 1.24851 1.28079 1.30876 1.32597 1.49329 1.56783 22.30080 22.51145 22.56725 22.57261 22.62837 22.63553 22.64584 22.65103 22.69411 22.78975 31.56604 1 2 3 4 5 6 7 8 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15909 0.83120 0.80843 0.76479 0.93758 1.14158 1.03844 0.09882 0.41232 0.28354 1.17447 0.81412 0.73776 0.45005 0.79293 0.86836 0.85643 0.01741 0.00658 -0.00894 1.17426 0.81424 0.72438 0.71727 0.88766 0.91466 0.90343 0.18628 0.22075 0.21238 1.17426 0.81428 0.72518 0.69869 0.92398 0.91303 0.86837 0.21397 0.21424 0.14186 1.17426 0.81428 0.72530 0.69815 0.92416 0.85659 0.92447 0.21050 0.12534 0.23331 1.17443 0.81414 0.77011 0.29000 0.83904 0.83086 0.89197 -0.07768 0.06064 -0.08275 1.17431 0.81417 0.74746 0.49847 0.92150 0.84212 0.87381 0.07771 0.23166 0.16593 1.17432 0.81416 0.74438 0.54297 0.91331 0.84110 0.87670 0.10876 0.23923 0.19337 1.17443 0.81411 0.75490 0.53197 0.91569 0.80672 0.87668 0.00131 0.20751 0.15920 1.17443 0.81416 0.75693 0.51137 0.91928 0.80699 0.87336 0.02824 0.19324 0.11920 1.17437 0.81424 0.74887 0.52362 0.92808 0.82470 0.86597 0.14964 0.17769 0.07218 0.50167 0.20575 0.51016 0.26983 0.51036 0.26393 0.51011 0.26922 0.51313 0.25583 0.51025 0.27112 0.51053 0.28484 0.51018 0.27080 0.51057 0.28492 0.51326 0.25718 0.51993 0.26940 0.51640 0.27699 0.51726 0.26739 0.51698 0.26542 0.51634 0.26051 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.475774 0.290834 -0.755307 -0.687866 -0.686360 0.489240 -0.347125 -0.448286 -0.242526 -0.197204 -0.279348 0.292579 0.220016 0.225714 0.220671 0.231044 0.218622 0.204627 0.219016 0.204505 0.229556 0.210668 0.206607 0.215351 0.217596 0.223151 0.00000 -9.61266366e-01 8.09101313e-02 1.67520263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4433 0.2057 0.4258 2.4886 -62.7318 -69.2877 -65.0828 -0.3949 -0.6696 5.2109 2.9690 -3.5869 0.6180 -0.3949 -0.6696 5.2109 22.2646 -14.1661 15.7833 0.7818 -4.5745 2.7206 6.1173 -3.4633 7.0408 6.2766 -2062.9580 -358.8265 -434.5906 -43.7982 -33.0752 -72.0984 -58.9211 -56.1872 -43.8065 -432.6429 -427.4992 -120.8978 7.0916 -14.4133 -18.3438 0 -444.1978396 5.171E-9 5.427E-5 2.2073605,-2.6668023,0.4594418,-0.293587,-0.4978357,3.8741462 C01 [X(C10H15N1)] -0.9612664 0.0809101 0.1675203 @ 0.000128806 -0.000048287 0.000136193 0.000058769 -0.000060362 -0.000042713 -0.000041140 0.000040476 -0.000006395 0.000013797 0.000080218 -0.000123954 0.000128892 -0.000006491 0.000097114 -0.000177735 -0.000013749 0.000093158 -0.000130537 0.000029237 0.000015620 0.000069815 -0.000031790 -0.000057657 0.000098537 -0.000002727 -0.000032509 -0.000017823 0.000045361 0.000060404 0.000024491 -0.000053432 -0.000065665 -0.000054270 0.000055403 -0.000038420 0.000006351 0.000053847 -0.000002384 -0.000001488 -0.000002263 -0.000022469 0.000050075 -0.000017120 0.000038193 -0.000018431 -0.000046436 -0.000014065 -0.000017497 0.000021222 0.000037669 -0.000022379 -0.000021408 0.000008355 -0.000049823 -0.000011156 -0.000011667 -0.000072131 -0.000020796 -0.000036872 0.000030044 0.000016704 -0.000024324 0.000004280 -0.000005127 -0.000029674 -0.000043787 0.000017695 0.000034783 -0.000008612 -0.000020287 -0.000019668 0.000006267 0.000012470 0.000009618 0.000035529 -0.000011203 -0.000002673 134.1137 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000254260 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11460.inp" -scrdir="/scratch/" chk=000254260-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254260 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000087 0.025093 0.009399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.440534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.8243101585 140 324 140 41 41 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 0 134.1137 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487695 0.000000 2.423823 1.551490 0.000000 2.512971 1.555395 2.521823 0.000000 2.515332 1.555680 2.519961 2.566201 0.000000 1.400209 2.618092 3.804822 3.245468 3.248810 0.000000 2.505881 3.171090 4.634355 3.386465 3.386110 1.428566 0.000000 2.424636 3.864692 4.777826 4.538052 4.544387 1.432039 2.446018 0.000000 3.776432 4.579317 6.020067 4.704967 4.705902 2.465776 1.411753 2.807260 0.000000 3.725772 5.081815 6.129863 5.586576 5.592712 2.474368 2.824304 1.406357 2.429775 0.000000 4.273343 5.391631 6.676169 5.674574 5.678510 2.875089 2.464525 2.453754 1.412677 1.416294 0.000000 1.020801 2.130178 2.408220 3.220137 3.222829 2.051770 3.376862 2.521445 4.517346 3.925344 4.758312 0.000000 2.676825 2.204474 1.106426 2.767959 3.498816 4.022734 4.992403 4.807585 6.322431 6.177807 6.847773 2.405316 0.000000 3.398715 2.193368 1.103345 2.758761 2.764684 4.724476 5.360423 5.804877 6.770619 7.124237 7.559630 3.501932 1.786799 0.000000 2.685970 2.204341 1.106441 3.500034 2.756982 4.031075 4.994557 4.821683 6.325894 6.190534 6.855940 2.421317 1.798329 1.786709 0.000000 2.809595 2.219786 3.503791 1.102243 2.874844 3.048129 2.749223 4.372545 3.934683 5.194624 5.034001 3.691604 3.778126 3.794166 4.379864 0.000000 2.765073 2.195605 2.733820 1.104667 3.523685 3.515376 3.878338 4.591006 5.106658 5.663929 5.899871 3.225126 2.516424 3.067011 3.764188 1.781175 0.000000 3.466290 2.198016 2.783791 1.105546 2.785773 4.276585 4.298529 5.605731 5.602250 6.651752 6.669016 4.118999 3.145911 2.562144 3.797585 1.786764 1.794258 0.000000 2.757219 2.195433 2.741885 3.523933 1.104651 3.501680 3.857244 4.581888 5.085544 5.651955 5.882766 3.221413 3.765592 3.093580 2.514810 3.887851 4.363318 3.792566 0.000000 3.466710 2.196842 2.768445 2.795433 1.105439 4.283788 4.310557 5.612884 5.616567 6.662084 6.682421 4.114597 3.789676 2.553309 3.112156 3.208885 3.792403 2.558513 1.794803 0.000000 2.824772 2.220961 3.503386 2.863738 1.102179 3.067991 2.759726 4.398623 3.947385 5.220550 5.054475 3.708502 4.380429 3.793193 3.776332 2.734886 3.885450 3.174572 1.781919 1.785885 0.000000 2.794052 2.907503 4.457061 2.879421 2.874336 2.198503 1.092074 3.449373 2.159830 3.915904 3.439096 3.792214 4.944443 4.985936 4.941325 2.102383 3.597457 3.604615 3.573142 3.617453 2.096753 0.000000 2.632279 4.114382 4.684639 4.934537 4.942276 2.187497 3.443103 1.098528 3.905766 2.170760 3.444756 2.277719 4.569326 5.773129 4.588087 4.989208 4.845296 5.984683 4.841907 5.988753 5.017112 4.365138 0.000000 4.663916 5.244525 6.755484 5.187170 5.186324 3.449863 2.163934 3.903918 1.096717 3.428054 2.176646 5.487683 7.121833 7.396748 7.122437 4.271315 5.674810 5.958903 5.651549 5.975102 4.277268 2.462212 5.002439 0.000000 4.588542 6.013147 6.927381 6.565122 6.572465 3.459425 3.920726 2.164407 3.428985 1.096499 2.182505 4.600109 6.888895 7.965979 6.904155 6.227846 6.550449 7.646407 6.541005 7.656233 6.256103 5.012395 2.484358 4.342872 0.000000 5.367854 6.470532 7.770035 6.692142 6.696232 3.969747 3.456583 3.447462 2.186133 2.188837 1.094660 5.831866 7.932943 8.645691 7.941118 5.981921 6.906060 7.666540 6.888703 7.681203 6.001966 4.338582 4.349755 2.518615 2.525530 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:3,4,5,11,9,10,7,8,6,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:26NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s7;s8;s9s10;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4487978 0.6228972 0.5602192 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= 4656 NPrTT= 23281 LenC2= 4460 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.51D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.935777638546 -444.025935008727 -0.090157370181 -444.188019353490 -0.162084344763 -444.186352754537 0.001666598953 -444.197574959587 -0.011222205050 -444.197776693406 -0.000201733819 -444.197782543300 -0.000005849894 -444.197783861741 -0.000001318441 -444.197846858628 -0.000062996888 -444.197846915217 -0.000000056589 -444.197847077643 -0.000000162426 -444.197847211652 -0.000000134009 -444.197847215255 -0.000000003604 -444.197847215412 -0.000000000156 -444.197847215417 -0.000000000005 -444.197847215425 -0.000000000008 -444.197847215 16 4.417504127988e+02 -2.228327249603e+03 7.435546794301e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 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= 5.01D-15 1.23D-09 XBig12= 2.92D+02 1.27D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 6.69D+01 2.00D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 2.95D-01 9.05D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 6.16D-05 9.27D-04. 38 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 1.41D-08 1.19D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.79D-12 1.57D-07. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 5.61D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 354 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.747 2.257 113.261 -0.036 0.002 71.613 277.442 10.292 223.209 -0.109 -0.022 106.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.700S 2018-02-14T12:04:54.000+01:00 -13.99992 -9.95314 -9.93780 -9.89401 -9.89220 -9.89153 -9.88825 -9.88621 -9.88299 -9.88287 -9.88150 -0.84640 -0.75564 -0.71621 -0.66045 -0.64312 -0.62356 -0.61953 -0.54489 -0.53654 -0.49896 -0.46558 -0.42987 -0.42517 -0.40067 -0.38952 -0.37679 -0.36855 -0.35797 -0.35308 -0.34236 -0.33156 -0.32400 -0.31912 -0.30453 -0.29875 -0.29094 -0.28079 -0.24840 -0.21045 -0.15633 -0.02229 -0.00577 0.06297 0.08134 0.10199 0.10498 0.10914 0.12130 0.12684 0.13357 0.14490 0.15147 0.15490 0.15982 0.16118 0.16356 0.17120 0.17584 0.19793 0.20644 0.21705 0.23039 0.23263 0.23901 0.25815 0.27576 0.27647 0.28431 0.28926 0.29225 0.31622 0.32148 0.33525 0.34047 0.34762 0.37312 0.37442 0.37950 0.38036 0.38602 0.38884 0.41272 0.41594 0.41825 0.42707 0.44312 0.45191 0.46825 0.47238 0.48920 0.50483 0.51559 0.53805 0.58359 0.60501 0.63818 0.66094 0.67760 0.68145 0.71318 0.73517 0.81735 0.83547 0.91432 0.92307 0.93157 0.95548 0.96811 0.97754 1.00334 1.02687 1.04572 1.06138 1.06626 1.09944 1.13656 1.13948 1.15727 1.16059 1.19262 1.21503 1.24171 1.24852 1.28078 1.30875 1.32598 1.49330 1.56793 22.30079 22.51145 22.56725 22.57261 22.62837 22.63552 22.64583 22.65103 22.69410 22.78975 31.56606 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.475903 0.290969 -0.755357 -0.687938 -0.686447 0.489445 -0.347119 -0.448371 -0.242534 -0.197196 -0.279344 0.292564 0.220047 0.225760 0.220706 0.231046 0.218606 0.204618 0.219030 0.204489 0.229560 0.210592 0.206634 0.215381 0.217604 0.223159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.183340 0.290969 -0.088845 -0.033668 -0.033369 0.489445 -0.136527 -0.241737 -0.027153 0.020408 -0.056185 0.00000 9.42453150e-01 2.65820619e-01 -4.98078133e-04 1.60746831e+02 2.25666534e+00 1.13261489e+02 -3.63995901e-02 2.12236791e-03 7.16134258e+01 -8.3973 -0.0006 -0.0004 -0.0004 9.2118 12.4449 50.1218 82.3134 142.7281 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 49.9235 82.1693 142.7110 146.0896 204.5214 216.2357 252.0376 284.6396 301.1446 338.9124 361.6349 384.5658 414.4847 444.3708 482.1138 514.1427 609.0853 616.5187 693.3017 743.1898 751.6945 813.8817 815.7352 866.3349 902.9055 913.6549 941.9665 952.9579 959.8597 970.9761 978.4480 1025.3780 1027.1087 1028.6074 1089.7713 1168.0014 1188.3617 1214.1701 1226.4401 1231.7246 1299.8835 1324.4327 1373.0986 1373.9802 1381.2910 1398.8714 1434.6029 1451.9657 1464.1728 1467.3306 1474.4635 1480.0449 1487.5733 1497.0008 1507.4053 1588.3972 1623.1441 2974.8531 2985.4330 2990.3552 3067.3617 3079.5625 3083.1921 3093.4958 3097.0082 3100.3062 3101.4898 3122.5719 3133.4994 3160.7570 3177.3634 3543.6175 3.5313 2.2220 1.8950 1.5096 1.1465 2.9694 1.0545 2.6489 3.2460 2.2637 1.2579 2.4364 2.9596 2.5022 2.6131 2.7899 5.4968 5.8159 1.7998 4.0125 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