Gaussian 09 GINC-KIMIK2019 CBGUSER 000138459 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1756.inp" -scrdir="/scratch/" chk=000138459.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 000138459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 9 10 3 4 11 12 5 13 14 6 15 16 7 8 17 18 19 9 20 10 21 22 23 1.3519 1.352 1.5302 1.5285 1.0974 1.0976 1.5073 1.0976 1.0977 1.5204 1.0963 1.0962 1.3822 1.3823 1.0947 1.0947 1.0944 1.3857 1.0841 1.3857 1.0842 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 7 4 4 4 17 17 18 5 5 9 5 5 10 1 1 7 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 7 22 22 8 23 23 116.3689 111.2415 109.9623 109.8132 109.5996 109.4313 106.6842 111.7 110.0831 110.1254 109.5933 109.4244 105.7386 111.5135 109.8322 109.8895 109.232 109.0329 107.2384 119.5436 119.5413 120.9151 110.9911 111.0062 110.2606 108.3113 108.0876 108.0781 117.3192 122.109 120.5718 117.3189 122.1149 120.5661 124.04 115.1759 120.784 124.0379 115.1742 120.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 22 8 23 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 1 22 1 22 1 23 1 23 -0.0175 179.9516 0.0178 -179.954 -178.5302 59.4792 -56.7249 59.8628 -62.1278 -178.3319 -57.2363 -179.2269 64.5689 178.3426 -60.4225 57.3199 -59.8393 61.3957 179.138 56.8257 178.0606 -64.197 -89.9882 89.9998 32.2838 -147.7282 147.8033 -32.2087 60.1672 -60.3502 179.9095 -61.4165 178.0661 58.3258 -178.3118 61.1708 -58.5695 179.9935 0.1101 0.0057 -179.8777 -179.9933 -0.1077 -0.0054 179.8801 0.0063 -179.9612 179.8916 -0.0759 -0.0069 179.9635 -179.8943 0.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3543 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.61D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00385 0.00495 0.00639 0.01628 0.02217 0.02289 0.02296 0.02300 0.02302 0.02307 0.02316 0.03536 0.03579 0.04157 0.04829 0.04895 0.05552 0.05558 0.05624 0.08071 0.08413 0.08757 0.12208 0.12234 0.12802 0.15976 0.16000 0.16000 0.16000 0.16007 0.16047 0.16255 0.20823 0.21910 0.22000 0.22338 0.22666 0.23354 0.24980 0.27974 0.29644 0.30653 0.32578 0.33940 0.33942 0.33962 0.34031 0.34099 0.34207 0.34277 0.34311 0.34873 0.35397 0.35490 0.35503 0.36184 0.43696 0.46072 0.48563 0.48953 0.53526 0.53970 RFO step: Lambda=-4.75619297D-07. 1 2 3 0.00267515 0.00000345 0.00000000 0.00000257 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.58372 2.58380 2.93897 2.92010 2.09524 2.09515 2.86904 2.09300 2.09313 2.91762 2.09620 2.09643 2.68104 2.68120 2.09064 2.09047 2.08903 2.66987 2.07189 2.66971 2.07192 2.07173 2.07172 2.03260 1.96505 1.90679 1.90600 1.91377 1.91337 1.85562 1.96017 1.89653 1.89530 1.92047 1.92038 1.86844 1.96647 1.90662 1.90604 1.91368 1.91264 1.85504 2.12205 2.12163 2.03882 1.93824 1.93682 1.94449 1.87839 1.88139 1.88180 2.08949 2.10236 2.09132 2.08956 2.10236 2.09126 2.15797 2.01847 2.10674 2.15792 2.01846 2.10680 0.00154 -3.13673 -0.00108 3.13716 3.14017 1.01140 -1.01523 1.00947 -1.11929 3.13726 -1.01340 3.14103 1.11439 3.12922 -1.02255 0.99955 -1.02722 1.10419 3.12629 1.00377 3.13518 -1.12590 -1.56183 1.53872 0.55326 -2.62938 2.60791 -0.57472 1.04344 -1.04516 3.14095 -1.08398 3.11060 1.01353 -3.11380 1.08077 -1.01630 3.10034 -0.04674 -0.00207 3.13404 -3.09993 0.04654 0.00249 -3.13422 0.00005 3.13816 -3.13609 0.00202 -0.00096 -3.13904 3.13579 -0.00229 0.00008 0.00009 0.00029 -0.00004 -0.00006 -0.00004 -0.00001 -0.00005 -0.00004 0.00001 -0.00003 -0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00005 0.00003 -0.00007 0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00009 -0.00004 -0.00003 0.00010 0.00009 -0.00003 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00007 0.00039 -0.00006 -0.00009 -0.00010 -0.00032 -0.00015 -0.00014 0.00013 -0.00007 -0.00006 0.00006 0.00007 -0.00009 -0.00009 -0.00006 -0.00030 -0.00001 -0.00030 -0.00001 -0.00002 -0.00002 -0.00015 0.00014 -0.00016 -0.00019 0.00013 0.00009 -0.00002 -0.00007 -0.00052 -0.00045 0.00050 0.00046 0.00007 0.00030 -0.00017 -0.00009 0.00009 0.00009 -0.00025 0.00016 0.00018 -0.00035 -0.00007 -0.00003 0.00037 -0.00016 -0.00005 -0.00008 0.00023 -0.00008 -0.00015 0.00022 -0.00007 -0.00015 0.00002 0.00014 -0.00016 0.00002 0.00014 -0.00016 0.00012 0.00014 -0.00010 -0.00013 -0.00088 -0.00110 -0.00065 -0.00103 -0.00125 -0.00080 -0.00081 -0.00103 -0.00058 0.00056 0.00075 0.00031 0.00055 0.00074 0.00029 0.00065 0.00084 0.00039 -0.00059 -0.00083 -0.00095 -0.00119 -0.00029 -0.00054 -0.00008 0.00018 0.00005 -0.00013 0.00014 0.00000 0.00007 0.00034 0.00020 -0.00061 -0.00070 -0.00039 -0.00048 0.00062 0.00072 0.00040 0.00050 0.00014 0.00011 0.00022 0.00020 -0.00017 -0.00013 -0.00026 -0.00023 0.00011 0.00015 0.00088 -0.00019 -0.00008 -0.00002 -0.00013 -0.00003 0.00000 -0.00022 0.00002 -0.00002 0.00006 0.00008 0.00001 0.00001 -0.00010 0.00024 -0.00014 0.00020 -0.00013 0.00008 0.00008 -0.00004 -0.00029 -0.00014 -0.00013 0.00021 0.00018 0.00020 -0.00043 -0.00024 -0.00023 0.00062 0.00056 -0.00028 -0.00002 0.00009 0.00013 -0.00019 -0.00015 0.00015 -0.00004 -0.00012 0.00016 0.00008 0.00016 -0.00025 0.00012 -0.00002 -0.00009 -0.00010 0.00010 0.00000 -0.00012 0.00017 -0.00005 0.00004 -0.00031 0.00028 0.00006 -0.00033 0.00027 0.00048 -0.00007 -0.00048 0.00013 -0.00030 -0.00063 -0.00004 -0.00027 -0.00060 -0.00001 -0.00036 -0.00068 -0.00010 0.00038 0.00018 0.00049 0.00015 -0.00005 0.00026 0.00061 0.00041 0.00072 -0.00365 -0.00371 -0.00382 -0.00388 -0.00345 -0.00351 0.00059 0.00028 0.00046 0.00063 0.00032 0.00050 0.00064 0.00034 0.00051 0.00011 0.00013 0.00017 0.00019 -0.00010 -0.00001 -0.00017 -0.00007 -0.00035 0.00023 -0.00037 0.00021 0.00034 -0.00030 0.00024 -0.00040 0.00018 0.00022 0.00127 -0.00025 -0.00018 -0.00012 -0.00045 -0.00018 -0.00014 -0.00009 -0.00005 -0.00008 0.00012 0.00014 -0.00008 -0.00008 -0.00016 -0.00006 -0.00015 -0.00010 -0.00014 0.00006 0.00006 -0.00019 -0.00016 -0.00030 -0.00031 0.00034 0.00027 0.00018 -0.00051 -0.00076 -0.00068 0.00111 0.00102 -0.00021 0.00028 -0.00008 0.00004 -0.00011 -0.00005 -0.00010 0.00012 0.00006 -0.00019 0.00001 0.00014 0.00012 -0.00004 -0.00007 -0.00017 0.00013 0.00002 -0.00015 0.00010 0.00009 -0.00020 0.00005 -0.00017 0.00012 0.00009 -0.00020 0.00011 0.00060 0.00007 -0.00058 0.00000 -0.00119 -0.00173 -0.00070 -0.00130 -0.00185 -0.00081 -0.00117 -0.00172 -0.00069 0.00094 0.00093 0.00079 0.00070 0.00069 0.00055 0.00126 0.00125 0.00111 -0.00424 -0.00454 -0.00477 -0.00508 -0.00374 -0.00405 0.00051 0.00046 0.00051 0.00050 0.00046 0.00050 0.00072 0.00067 0.00071 -0.00050 -0.00057 -0.00022 -0.00028 0.00052 0.00072 0.00023 0.00043 -0.00021 0.00034 -0.00015 0.00040 0.00017 -0.00043 -0.00002 -0.00063 2.58389 2.58402 2.94024 2.91985 2.09507 2.09503 2.86860 2.09283 2.09299 2.91753 2.09615 2.09635 2.68116 2.68134 2.09056 2.09040 2.08887 2.66981 2.07174 2.66961 2.07178 2.07179 2.07178 2.03241 1.96490 1.90649 1.90569 1.91411 1.91363 1.85580 1.95966 1.89577 1.89462 1.92159 1.92140 1.86823 1.96674 1.90654 1.90608 1.91357 1.91259 1.85494 2.12216 2.12169 2.03863 1.93825 1.93696 1.94461 1.87835 1.88132 1.88163 2.08962 2.10238 2.09117 2.08967 2.10245 2.09106 2.15803 2.01829 2.10686 2.15800 2.01827 2.10691 0.00214 -3.13666 -0.00166 3.13716 3.13898 1.00967 -1.01593 1.00817 -1.12113 3.13645 -1.01457 3.13931 1.11371 3.13016 -1.02162 1.00034 -1.02653 1.10488 3.12684 1.00503 3.13643 -1.12479 -1.56606 1.53418 0.54849 -2.63445 2.60417 -0.57877 1.04396 -1.04470 3.14146 -1.08348 3.11105 1.01403 -3.11309 1.08145 -1.01558 3.09984 -0.04730 -0.00229 3.13376 -3.09940 0.04726 0.00273 -3.13379 -0.00016 3.13850 -3.13624 0.00242 -0.00079 -3.13947 3.13576 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000042 0.009298 0.002675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807057e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 9 10 3 4 11 12 5 13 14 6 15 16 7 8 17 18 19 9 20 10 21 22 23 1.3672 1.3673 1.5552 1.5453 1.1088 1.1087 1.5182 1.1076 1.1076 1.5439 1.1093 1.1094 1.4187 1.4188 1.1063 1.1062 1.1055 1.4128 1.0964 1.4128 1.0964 1.0963 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 7 4 4 4 17 17 18 5 5 9 5 5 10 1 1 7 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 7 22 22 8 23 23 116.4591 112.5892 109.2508 109.206 109.651 109.6278 106.3194 112.3096 108.6633 108.5926 110.0349 110.0298 107.0538 112.6703 109.2414 109.2078 109.6457 109.5863 106.2861 121.5842 121.5605 116.816 111.0529 110.9715 111.4109 107.6241 107.7957 107.8193 119.7192 120.4563 119.8237 119.7231 120.4561 119.8202 123.6428 115.6496 120.7074 123.6396 115.6494 120.7107 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 9 9 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 22 8 23 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 1 22 1 22 1 23 1 0.0881 -179.7216 -0.0618 179.7459 179.9182 57.9492 -58.1684 57.8385 -64.1305 179.752 -58.0634 179.9676 63.85 179.2912 -58.5879 57.27 -58.8556 63.2653 179.1232 57.5116 179.6326 -64.5096 -89.4861 88.1624 31.6993 -150.6522 149.4222 -32.9292 59.785 -59.8834 179.9633 -62.1076 178.224 58.0708 -178.4078 61.9238 -58.2294 177.6364 -2.6777 -0.1186 179.5673 -177.6126 2.6667 0.1429 -179.5778 0.0029 179.8034 -179.685 0.1155 -0.0552 -179.8535 179.6673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.15976 0.83034 0.89371 0.72527 1.13516 0.93314 0.86207 0.28660 -0.12090 0.28487 1.17429 0.81422 0.72915 0.59418 0.86312 0.92788 0.87883 0.04736 0.22034 0.11897 1.17422 0.81413 0.72316 0.68023 0.86915 0.93684 0.89107 0.06906 0.25074 0.14550 1.17426 0.81427 0.72650 0.58775 0.86308 0.92492 0.88813 0.05476 0.19894 0.11809 1.17439 0.81390 0.76460 0.33648 0.90707 0.93774 0.75568 -0.13893 -0.21777 0.14748 1.17422 0.81433 0.72639 0.67124 0.90497 0.92433 0.89471 0.18861 0.23056 0.17000 1.17431 0.81400 0.75218 0.52096 0.91751 0.94500 0.79606 0.05964 0.16070 0.22043 1.17431 0.81399 0.75213 0.52125 0.91774 0.94445 0.79632 0.06319 0.15454 0.22308 1.17439 0.81413 0.76917 0.47510 0.91679 0.91822 0.76933 0.17476 0.12878 0.21504 1.17439 0.81413 0.76917 0.47504 0.91529 0.92068 0.76832 0.17370 0.13042 0.21435 0.51799 0.26863 0.51791 0.27005 0.51730 0.27060 0.51725 0.27201 0.51926 0.27799 0.51933 0.27896 0.51537 0.27099 0.51537 0.27114 0.51590 0.26396 0.51872 0.23512 0.51866 0.23516 0.52273 0.23534 0.52270 0.23538 3.2300 -0.0447 -0.9410 3.3646 -72.2191 -54.2277 -63.5981 0.1153 1.1760 -0.1653 -8.8708 9.1206 -0.2498 0.1153 1.1760 -0.1653 15.5730 -0.0099 -2.7802 -22.1616 -0.7917 -11.3309 -6.4896 -0.0891 -0.0440 0.2660 -2662.5474 -296.2831 -203.6241 1.3761 5.6919 -1.5322 -0.3209 -10.1192 -0.2204 -424.4478 -463.6196 -87.3374 -1.6667 -10.5188 -0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158534 0.000000 4.392802 1.555234 0.000000 6.664475 1.545252 2.579306 0.000000 2.875182 2.552737 1.518233 3.929705 0.000000 7.636604 2.571115 3.959506 1.543936 5.123800 0.000000 2.450678 3.410544 2.564015 4.780091 1.418744 5.877560 0.000000 2.450605 3.398493 2.563791 4.772340 1.418828 5.857153 2.417044 0.000000 1.367244 4.628416 3.852628 6.082794 2.448744 7.086035 1.412835 2.759508 0.000000 1.367288 4.619678 3.852447 6.076756 2.448793 7.069494 2.759597 1.412751 2.324802 0.000000 5.055311 1.108755 2.187500 2.183913 2.781902 2.810216 3.184445 3.783074 4.346724 4.785749 0.000000 5.057682 1.108707 2.186883 2.183578 2.782938 2.799262 3.800016 3.167480 4.799859 4.335582 1.774657 0.000000 4.895314 2.178968 1.107569 2.795318 2.164235 4.238149 2.716065 3.421773 4.105155 4.584616 2.532770 3.093127 0.000000 4.895420 2.178094 1.107638 2.795970 2.164222 4.230702 3.417955 2.720910 4.581910 4.108325 3.092978 2.529140 1.781328 0.000000 6.998376 2.178995 2.807531 1.109262 4.217402 2.183067 4.856761 5.279047 6.237934 6.559494 2.533455 3.096421 2.566368 3.127070 0.000000 6.995606 2.178651 2.796589 1.109385 4.210800 2.182392 5.275060 4.850496 6.557018 6.233613 3.096439 2.541050 3.108145 2.555178 1.775219 0.000000 7.616594 2.837858 4.288418 2.198836 5.288040 1.106321 5.797832 6.133377 6.955011 7.226238 2.624831 3.157754 4.469059 4.801924 2.550327 3.109181 0.000000 7.614161 2.837343 4.280128 2.197737 5.282208 1.106231 6.154196 5.766116 7.244226 6.930010 3.175061 2.612496 4.801160 4.447015 3.108794 2.547034 1.785716 0.000000 8.669734 3.534749 4.776217 2.202709 6.061691 1.105469 6.831813 6.815128 8.090832 8.077039 3.824967 3.817238 4.922700 4.917191 2.529371 2.529514 1.787055 1.787250 0.000000 3.426380 3.514080 2.791948 4.687952 2.189028 5.762387 1.096399 3.424320 2.176916 3.855031 3.093103 4.159363 2.538962 3.768478 4.535211 5.314156 5.562511 6.217197 6.647752 0.000000 3.426315 3.492875 2.791538 4.673605 2.189111 5.724703 3.424317 1.096411 3.854953 2.176812 4.132777 3.059469 3.774782 2.548160 5.317672 4.527189 6.176701 5.506238 6.616710 4.354018 0.000000 2.090197 5.457935 4.746506 6.869330 3.448254 7.817256 2.186301 3.855426 1.096312 3.301801 5.017215 5.709573 4.832025 5.548074 6.919971 7.433085 7.565658 8.040441 8.812483 2.517962 4.950370 0.000000 2.090229 5.444525 4.746247 6.859649 3.448320 7.790181 3.855510 2.186256 3.301787 1.096306 5.689160 4.998550 5.552161 4.836871 7.434435 6.915641 8.008711 7.526792 8.789614 4.950444 2.517878 4.172378 0.000000 3.6604132 0.5413557 0.5157515 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3530 LenP2D= 12427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.67D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.724607231455 -404.796794894298 -0.072187662843 -404.927433654767 -0.130638760470 -404.927318382899 0.000115271868 -404.932979118000 -0.005660735101 -404.933426396345 -0.000447278345 -404.933448962144 -0.000022565799 -404.933450981403 -0.000002019259 -404.933250400803 0.000200580600 -404.933250599115 -0.000000198312 -404.933250592922 0.000000006192 -404.933250625921 -0.000000032998 -404.933250627222 -0.000000001302 -404.933250627372 -0.000000000150 -404.933250627397 -0.000000000025 -404.933250627 15 4.034670281109e+02 -1.920688437832e+03 6.218985412536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27079862e+00 -1.75881506e-02 -3.70236880e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012002460 0.000218484 0.003822346 0.004122685 0.000584741 -0.005284226 -0.005776435 -0.000174309 -0.002996633 -0.000466053 -0.000163792 0.004115995 0.040794437 -0.000986022 -0.019733075 0.006016790 -0.000125698 0.000187125 -0.004666608 -0.011940694 0.003042673 -0.004401402 0.012150566 0.002636665 -0.016450904 -0.012440642 0.006970657 -0.016252195 0.012932282 0.006542151 -0.001645546 -0.005337416 0.004120031 -0.001744737 0.005324922 0.004006862 0.002791869 -0.006150947 -0.002003588 0.003106820 0.006052327 -0.002041293 0.000228734 -0.005643625 -0.005731332 -0.000292610 0.005438992 -0.006048327 -0.000008024 -0.005165842 0.005234684 -0.000395349 0.005423556 0.004753555 0.008004603 0.000117591 -0.000098921 0.003828760 -0.005760659 -0.001988405 0.003908676 0.005562741 -0.002174924 -0.004426863 -0.007133833 0.001461739 -0.004274187 0.007217276 0.001206244 0.040794437 0.007980367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.941557754934 -404.941644536842 -0.000086781908 -404.941643629323 0.000000907519 -404.941645396030 -0.000001766706 -404.941442100554 0.000203295476 -404.941442170009 -0.000000069455 -404.941442211924 -0.000000041915 -404.941442305596 -0.000000093672 -404.941442310366 -0.000000004770 -404.941442310528 -0.000000000162 -404.941442310540 -0.000000000012 -404.941442310546 -0.000000000006 -404.941442311 12 4.027738764799e+02 -1.902978734642e+03 6.134708187077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -13.994108 -9.933468 -9.933459 -9.931498 -9.913294 -9.913272 -9.907340 -9.899834 -9.897252 -9.885706 -0.859531 -0.754554 -0.713935 -0.689254 -0.658117 -0.588291 -0.569392 -0.538142 -0.522876 -0.452254 -0.444020 -0.419269 -0.414769 -0.388004 -0.381482 -0.365263 -0.363665 -0.351633 -0.331117 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|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 1.15981 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0.24692 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 N C C C C C C C C C H H H H H H H H H H H H H -0.007471 -0.358420 -0.544152 -0.337472 0.511120 -0.692784 -0.354850 -0.353465 -0.332488 -0.332856 0.207776 0.206972 0.207460 0.207438 0.196257 0.195605 0.212224 0.212061 0.218138 0.233032 0.232929 0.236478 0.236468 0.00000 1.29480563e+00 -1.00144792e-02 -3.83598700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2911 -0.0255 -0.9750 3.4326 -71.9517 -54.3462 -64.0308 0.0683 1.3086 -0.1392 -8.5088 9.0967 -0.5879 0.0683 1.3086 -0.1392 21.3071 0.1141 -2.6495 -22.7418 -0.4320 -10.7281 -4.4451 -0.0227 0.0553 0.2244 -2757.1053 -301.6328 -215.9216 -0.1594 17.5090 -1.6047 -0.2251 -6.8086 -0.5642 -439.3559 -484.1366 -89.9464 -1.2609 -11.0052 -0.2857 0 -404.9414423 4.179E-9 9.091E-5 -6.3260936,6.7631922,-0.4370986,0.0507802,0.9729337,-0.1034866 C01 [X(C9H13N1)] 1.2948056 -0.0100145 -0.3835987 @ -0.000099247 -0.000012526 0.000058620 0.000268894 -0.000001623 0.000277841 -0.000429046 -0.000011053 -0.000312140 -0.000062110 0.000015053 0.000000588 0.000046989 -0.000016900 0.000066861 0.000027170 -0.000001415 -0.000021198 0.000054485 -0.000078238 -0.000043592 0.000070103 0.000080035 0.000016686 0.000051545 -0.000074798 -0.000043303 0.000079353 0.000083111 -0.000070795 -0.000017735 0.000048150 -0.000047621 -0.000015225 -0.000018708 -0.000053863 0.000110008 0.000052786 0.000043174 0.000082738 -0.000079910 -0.000003892 -0.000004279 0.000017385 0.000028561 0.000003896 -0.000032707 0.000026450 0.000017743 0.000032958 -0.000014991 0.000023895 -0.000020019 -0.000012534 -0.000037489 0.000015410 0.000043172 -0.000043392 0.000055755 0.000022061 -0.000054099 -0.000052901 -0.000000401 -0.000036364 -0.000006227 0.000027254 -0.000037832 0.000006385 0.000013063 122.10300000000001 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138459 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16577.inp" -scrdir="/scratch/" chk=000138459-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 000138459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000416 0.000087 0.084092 0.036133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.868768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.7926063364 126 292 126 37 37 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 23 23 23 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 0 122.10300000000001 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158533 0.000000 4.392802 1.555234 0.000000 6.664475 1.545252 2.579305 0.000000 2.875181 2.552738 1.518234 3.929705 0.000000 7.636603 2.571114 3.959506 1.543937 5.123800 0.000000 2.450678 3.410544 2.564015 4.780090 1.418744 5.877560 0.000000 2.450605 3.398494 2.563791 4.772340 1.418828 5.857152 2.417045 0.000000 1.367244 4.628416 3.852627 6.082793 2.448744 7.086034 1.412834 2.759508 0.000000 1.367288 4.619677 3.852446 6.076755 2.448792 7.069493 2.759598 1.412750 2.324802 0.000000 5.055311 1.108755 2.187500 2.183913 2.781902 2.810215 3.184445 3.783074 4.346724 4.785748 0.000000 5.057682 1.108708 2.186883 2.183579 2.782939 2.799261 3.800016 3.167480 4.799859 4.335582 1.774657 0.000000 4.895314 2.178967 1.107569 2.795318 2.164235 4.238148 2.716065 3.421774 4.105155 4.584616 2.532770 3.093127 0.000000 4.895420 2.178094 1.107639 2.795970 2.164222 4.230702 3.417956 2.720910 4.581910 4.108325 3.092978 2.529141 1.781328 0.000000 6.998375 2.178994 2.807531 1.109261 4.217402 2.183067 4.856761 5.279047 6.237933 6.559493 2.533454 3.096421 2.566367 3.127070 0.000000 6.995606 2.178651 2.796589 1.109385 4.210801 2.182392 5.275060 4.850497 6.557018 6.233613 3.096439 2.541051 3.108145 2.555178 1.775218 0.000000 7.616594 2.837858 4.288418 2.198836 5.288040 1.106321 5.797832 6.133377 6.955010 7.226237 2.624830 3.157753 4.469058 4.801924 2.550326 3.109181 0.000000 7.614160 2.837343 4.280128 2.197738 5.282208 1.106231 6.154196 5.766116 7.244226 6.930009 3.175061 2.612496 4.801160 4.447015 3.108794 2.547033 1.785717 0.000000 8.669734 3.534748 4.776217 2.202709 6.061691 1.105469 6.831813 6.815128 8.090831 8.077039 3.824967 3.817238 4.922699 4.917191 2.529370 2.529513 1.787055 1.787251 0.000000 3.426381 3.514080 2.791948 4.687951 2.189028 5.762387 1.096399 3.424320 2.176916 3.855031 3.093103 4.159363 2.538962 3.768478 4.535211 5.314156 5.562511 6.217197 6.647752 0.000000 3.426315 3.492875 2.791538 4.673604 2.189111 5.724702 3.424317 1.096411 3.854953 2.176812 4.132776 3.059469 3.774781 2.548160 5.317671 4.527189 6.176701 5.506237 6.616709 4.354018 0.000000 2.090197 5.457935 4.746506 6.869330 3.448254 7.817256 2.186301 3.855426 1.096313 3.301801 5.017215 5.709573 4.832026 5.548074 6.919970 7.433085 7.565658 8.040442 8.812483 2.517962 4.950370 0.000000 2.090229 5.444525 4.746247 6.859648 3.448319 7.790181 3.855511 2.186256 3.301787 1.096306 5.689159 4.998550 5.552162 4.836872 7.434434 6.915641 8.008711 7.526791 8.789613 4.950444 2.517878 4.172377 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:6,4,2,3,7,8,9,10,5,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2CCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s1s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.6604125 0.5413558 0.5157516 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= 3741 NPrTT= 18777 LenC2= 3530 LenP2D= 12427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.67D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.753135673334 -404.817616094224 -0.064480420890 -404.936827827097 -0.119211732873 -404.936891683463 -0.000063856366 -404.941267248513 -0.004375565050 -404.941601299132 -0.000334050619 -404.941630846513 -0.000029547380 -404.941632706582 -0.000001860069 -404.941440566666 0.000192139916 -404.941440746471 -0.000000179805 -404.941440741643 0.000000004828 -404.941440761003 -0.000000019360 -404.941440762518 -0.000000001515 -404.941440762635 -0.000000000118 -404.941440762647 -0.000000000011 -404.941440762653 -0.000000000007 -404.941440763 16 4.027738722405e+02 -1.902978739184e+03 6.134708198446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33078184. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 1.80D+02 8.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 7.58D+01 1.65D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 4.87D-01 9.89D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 5.53D-04 3.78D-03. 34 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 6.68D-08 3.54D-05. 4 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 3.53D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 7.94D-16 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.197 0.104 100.964 -11.425 0.320 68.975 203.329 0.408 202.073 -35.722 1.051 112.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT604.400S 2017-07-12T14:55:51.000+02:00 -13.99411 -9.93347 -9.93346 -9.93150 -9.91329 -9.91327 -9.90734 -9.89983 -9.89725 -9.88571 -0.85953 -0.75455 -0.71394 -0.68925 -0.65812 -0.58829 -0.56939 -0.53814 -0.52288 -0.45225 -0.44402 -0.41927 -0.41477 -0.38800 -0.38148 -0.36526 -0.36367 -0.35163 -0.33112 -0.32355 -0.30426 -0.30232 -0.29132 -0.28505 -0.24357 -0.23787 -0.19822 -0.05696 -0.04791 0.07634 0.08007 0.08481 0.09600 0.11650 0.12243 0.13673 0.14625 0.14884 0.15097 0.15272 0.16482 0.17241 0.17467 0.17811 0.19242 0.19316 0.20981 0.22671 0.23933 0.25204 0.26778 0.27107 0.28135 0.28522 0.29213 0.29995 0.31518 0.32038 0.33116 0.33545 0.33942 0.35981 0.36009 0.37350 0.38333 0.40587 0.41172 0.42379 0.43980 0.45240 0.45812 0.47927 0.50520 0.51617 0.57742 0.58065 0.59480 0.63261 0.63397 0.65849 0.67779 0.70206 0.74606 0.84295 0.85173 0.88468 0.90976 0.93434 0.93714 0.99045 1.00040 1.02383 1.02792 1.05772 1.08574 1.09812 1.11510 1.13015 1.15762 1.19032 1.19653 1.25530 1.30936 1.34614 1.43808 1.48618 22.33965 22.50737 22.51020 22.56274 22.61886 22.66045 22.66346 22.66542 22.72238 31.51203 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 N C C C C C C C C C H H H H H H H H H H H H H -0.007468 -0.358428 -0.544145 -0.337477 0.511126 -0.692782 -0.354849 -0.353466 -0.332489 -0.332858 0.207778 0.206973 0.207458 0.207435 0.196259 0.195607 0.212224 0.212061 0.218138 0.233032 0.232927 0.236478 0.236467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.007468 0.056323 -0.129252 0.054388 0.511126 -0.050359 -0.121817 -0.120539 -0.096012 -0.096390 0.00000 -1.29262753e+00 -1.17277041e-02 3.90854357e-01 1.28196637e+02 1.04448110e-01 1.00963901e+02 -1.14253525e+01 3.19578262e-01 6.89747580e+01 -33.2436 -7.5652 -5.4661 0.0005 0.0007 0.0011 20.8757 67.9742 74.2211 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 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 -5.2625 67.8052 74.2135 96.4003 205.1727 226.4893 273.1122 331.7715 369.0479 378.3235 522.8855 580.3879 663.7235 731.7228 750.9198 787.7660 802.2732 829.2553 887.1822 900.0217 916.8226 960.9970 964.5994 975.8989 1009.7303 1053.2749 1062.2506 1068.7441 1104.5719 1105.2663 1203.3173 1216.8747 1226.4887 1255.4370 1268.4001 1285.2050 1312.1664 1318.1296 1336.5251 1346.1744 1385.7249 1404.5766 1464.4146 1467.0802 1469.9189 1475.9722 1480.2681 1488.3643 1556.4807 1589.1676 2963.0781 2971.0178 2973.2341 2982.3150 3003.1180 3024.3844 3049.6383 3070.3550 3072.9580 3121.1442 3121.7807 3142.2907 3149.3066 2.7349 1.8507 4.2303 2.2046 3.6069 1.0979 4.6272 2.3565 2.4871 3.0965 3.6364 4.2869 6.9065 1.0728 3.5181 1.1767 2.3135 2.0095 1.2473 1.7365 1.2459 6.4625 1.3994 1.4904 4.0635 1.5148 2.1906 2.5769 2.1580 1.3286 1.5296 1.4144 1.8692 1.4629 1.2944 1.0683 5.4191 1.4265 1.2738 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