Gaussian 09 GINC-KIMIK2107 CBGUSER 000142131 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31142.inp" -scrdir="/scratch/" chk=000142131.chk nprocshared=8 mem=21GB #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 000142131 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 9 9 9 2 3 4 10 5 11 12 13 14 15 16 17 18 7 19 8 9 20 21 8 22 23 24 25 1.5402 1.5304 1.5313 1.0971 1.5016 1.097 1.0978 1.095 1.0954 1.0958 1.0946 1.095 1.0956 1.3016 1.0861 1.4992 1.5205 1.096 1.0965 1.3016 1.0863 1.0953 1.0947 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 8 8 8 9 9 20 6 6 7 6 6 6 23 23 24 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 19 19 9 20 21 20 21 21 7 22 22 23 24 25 24 25 25 109.8628 112.1655 107.997 109.6996 108.6573 108.371 113.1842 109.3147 109.2111 108.3887 110.1521 106.3571 112.4786 110.971 110.1727 108.2945 107.2685 107.4555 112.3652 110.7632 110.2416 108.2875 107.3717 107.6333 124.662 117.4018 117.716 111.4844 108.9021 110.3295 109.5233 109.6082 106.8778 124.5641 116.9948 118.2704 111.2207 110.166 111.2882 107.9691 108.1383 107.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 5 5 7 7 8 8 14 14 -1 -2 180.6396 estimate D2E/DX2|estimate D2E/DX2 179.1912 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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 11 11 12 12 2 2 19 19 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 6 22 6 22 7 22 7 22 7 22 23 24 25 23 24 25 23 24 25 60.1311 -178.9552 -62.9697 -62.1575 58.7561 174.7417 178.4905 -60.5958 55.3897 -67.2573 54.2363 173.1212 56.4832 177.9768 -63.1383 174.7919 -63.7145 55.1704 66.6828 -54.5739 -173.5925 -55.6986 -176.9553 64.0261 -174.1847 64.5586 -54.4599 -119.1093 66.4217 119.4544 -55.0145 3.47 -170.999 -0.0051 175.1106 174.4766 -10.4077 90.0091 -85.1457 -149.0343 35.811 -32.0253 152.82 59.14 178.8202 -61.5043 -61.4532 58.227 177.9025 -178.4102 -58.73 60.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 18382 LenC2= 3581 LenP2D= 12475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.70D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00241 0.00310 0.00353 0.00440 0.00619 0.01503 0.01637 0.02204 0.03351 0.03914 0.04196 0.04651 0.04842 0.05103 0.05383 0.05426 0.05484 0.05530 0.05545 0.05588 0.05615 0.05646 0.06012 0.09037 0.09473 0.12843 0.12985 0.15356 0.15661 0.15933 0.15992 0.16000 0.16001 0.16009 0.16021 0.16094 0.16125 0.16248 0.16945 0.17088 0.20025 0.20836 0.22210 0.22436 0.27198 0.29358 0.29728 0.30502 0.32131 0.32573 0.33809 0.33933 0.34015 0.34082 0.34124 0.34130 0.34174 0.34196 0.34209 0.34228 0.34257 0.34261 0.34296 0.34622 0.35133 0.35303 0.62775 0.66647 RFO step: Lambda=-5.01525881D-08. 1 2 3 0.00184249 0.00000148 0.00000000 0.00000088 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.95151 2.92142 2.92452 2.09976 2.88258 2.09862 2.09031 2.08936 2.09037 2.09014 2.08991 2.09117 2.08980 2.51887 2.08152 2.88317 2.92756 2.09676 2.08801 2.51820 2.08352 2.09023 2.08945 2.08771 1.94692 1.95738 1.85097 1.93912 1.88564 1.87889 1.99704 1.88874 1.90476 1.89423 1.90486 1.87008 1.93078 1.94161 1.93674 1.87928 1.88742 1.88589 1.93963 1.94533 1.93327 1.88583 1.87422 1.88285 2.18266 2.03185 2.06866 1.95810 1.90038 1.91263 1.90114 1.92312 1.86599 2.18735 2.02079 2.07501 1.93752 1.93619 1.93465 1.88262 1.88099 1.88980 3.14695 3.15616 1.12145 -3.04770 -1.01826 -1.06651 1.04753 3.07697 -3.11284 -0.99881 1.03063 -1.08827 0.99968 3.09994 1.10978 -3.08546 -0.98520 -3.11610 -1.02816 1.07210 1.18074 -0.92393 -3.02050 -1.01149 -3.11616 1.07045 -3.07288 1.10563 -0.99094 -2.04036 1.10617 2.13182 -1.00484 0.09929 -3.03736 -1.55710 1.57270 1.57125 -1.58214 2.13988 -0.99358 -2.03758 1.11214 -0.00219 -3.13565 1.01334 3.10638 -1.07663 -1.09194 1.00110 3.10127 -3.13372 -1.04068 1.05950 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00015 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00007 -0.00004 0.00000 0.00003 0.00008 0.00006 -0.00009 -0.00003 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00015 -0.00014 0.00000 -0.00009 0.00004 0.00008 0.00000 -0.00001 -0.00002 0.00008 -0.00010 0.00003 -0.00011 0.00006 -0.00001 0.00002 0.00004 0.00001 0.00015 0.00040 0.00002 -0.00001 -0.00001 0.00006 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00040 -0.00042 -0.00040 -0.00038 -0.00040 -0.00038 -0.00045 -0.00047 -0.00045 0.00025 0.00026 0.00025 0.00023 0.00024 0.00023 0.00032 0.00033 0.00032 -0.00021 -0.00010 -0.00027 -0.00016 -0.00013 -0.00001 0.00017 -0.00001 -0.00017 -0.00035 0.00009 0.00017 0.00006 0.00014 0.00011 0.00019 0.00023 0.00022 0.00026 0.00023 0.00023 0.00027 0.00026 0.00025 0.00029 -0.00015 0.00006 0.00003 0.00006 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00016 -0.00009 -0.00003 -0.00005 -0.00025 0.00001 0.00003 0.00011 0.00013 -0.00002 0.00014 0.00000 -0.00011 -0.00004 0.00002 -0.00001 0.00020 -0.00003 -0.00019 -0.00003 0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00013 -0.00019 0.00001 0.00000 0.00000 0.00004 0.00007 0.00005 -0.00011 0.00010 -0.00012 0.00000 0.00001 0.00001 0.00000 -0.00049 0.00050 0.00020 0.00018 0.00019 0.00032 0.00030 0.00030 0.00027 0.00025 0.00025 -0.00003 0.00001 -0.00008 -0.00009 -0.00004 -0.00013 -0.00022 -0.00017 -0.00026 -0.00055 -0.00063 -0.00054 -0.00049 -0.00058 -0.00048 -0.00037 -0.00046 -0.00036 -0.00188 -0.00199 -0.00181 -0.00191 -0.00192 -0.00202 -0.00038 0.00022 -0.00026 0.00034 0.00139 0.00038 0.00135 0.00034 0.00129 0.00029 0.00050 0.00050 0.00042 0.00065 0.00065 0.00057 0.00060 0.00060 0.00052 -0.00030 0.00006 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00007 0.00001 -0.00001 -0.00005 0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00021 -0.00016 -0.00007 -0.00005 -0.00022 0.00009 0.00010 0.00002 0.00010 -0.00008 0.00012 -0.00002 -0.00012 -0.00003 0.00003 0.00002 0.00016 -0.00003 -0.00015 -0.00002 0.00001 0.00003 0.00014 -0.00010 -0.00004 0.00004 -0.00014 0.00009 0.00000 -0.00001 0.00002 0.00014 -0.00006 -0.00008 -0.00001 -0.00006 -0.00001 0.00003 0.00005 0.00000 -0.00033 0.00090 0.00023 0.00017 0.00017 0.00038 0.00032 0.00033 0.00029 0.00023 0.00024 -0.00043 -0.00041 -0.00047 -0.00047 -0.00044 -0.00051 -0.00067 -0.00064 -0.00071 -0.00030 -0.00037 -0.00029 -0.00026 -0.00033 -0.00025 -0.00005 -0.00012 -0.00004 -0.00209 -0.00209 -0.00208 -0.00207 -0.00205 -0.00204 -0.00022 0.00021 -0.00044 -0.00001 0.00148 0.00055 0.00141 0.00048 0.00140 0.00048 0.00073 0.00072 0.00068 0.00088 0.00087 0.00083 0.00086 0.00085 0.00081 2.95121 2.92149 2.92455 2.09979 2.88261 2.09858 2.09032 2.08934 2.09035 2.09011 2.08991 2.09114 2.08977 2.51880 2.08153 2.88316 2.92751 2.09677 2.08797 2.51817 2.08351 2.09020 2.08943 2.08769 1.94696 1.95742 1.85118 1.93896 1.88558 1.87884 1.99682 1.88883 1.90486 1.89425 1.90496 1.87000 1.93090 1.94160 1.93662 1.87924 1.88745 1.88590 1.93979 1.94531 1.93312 1.88581 1.87423 1.88288 2.18280 2.03175 2.06862 1.95814 1.90024 1.91272 1.90114 1.92311 1.86601 2.18749 2.02074 2.07493 1.93751 1.93613 1.93464 1.88265 1.88104 1.88980 3.14661 3.15706 1.12167 -3.04753 -1.01809 -1.06613 1.04785 3.07729 -3.11255 -0.99857 1.03087 -1.08870 0.99927 3.09946 1.10931 -3.08590 -0.98571 -3.11677 -1.02880 1.07139 1.18044 -0.92430 -3.02079 -1.01175 -3.11649 1.07021 -3.07294 1.10551 -0.99098 -2.04246 1.10408 2.12974 -1.00691 0.09725 -3.03940 -1.55732 1.57291 1.57081 -1.58214 2.14136 -0.99303 -2.03618 1.11262 -0.00079 -3.13517 1.01406 3.10710 -1.07595 -1.09106 1.00197 3.10211 -3.13286 -1.03983 1.06031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005565 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671655e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 9 9 9 2 3 4 10 5 11 12 13 14 15 16 17 18 7 19 8 9 20 21 8 22 23 24 25 1.5619 1.546 1.5476 1.1111 1.5254 1.1105 1.1061 1.1056 1.1062 1.1061 1.1059 1.1066 1.1059 1.3329 1.1015 1.5257 1.5492 1.1096 1.1049 1.3326 1.1026 1.1061 1.1057 1.1048 -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 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 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 8 8 8 9 9 20 6 6 7 6 6 6 23 23 24 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 19 19 9 20 21 20 21 21 7 22 22 23 24 25 24 25 25 111.5506 112.1494 106.0526 111.1036 108.0395 107.6524 114.422 108.2166 109.135 108.5312 109.1406 107.1477 110.6255 111.2463 110.967 107.6747 108.1414 108.0533 111.1326 111.4595 110.7684 108.0501 107.385 107.8795 125.0574 116.4164 118.5257 112.1911 108.8839 109.5855 108.9273 110.1866 106.9134 125.3259 115.7829 118.8896 111.0116 110.9355 110.8474 107.8663 107.7729 108.2776 -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 A43 5 7 8 14 -1 180.3067 -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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 11 11 12 12 2 2 19 19 9 9 20 20 21 21 8 8 8 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 6 22 6 22 7 22 7 22 7 22 23 24 25 23 24 25 23 24 64.2543 -174.6204 -58.3421 -61.1064 60.0188 176.2972 -178.3526 -57.2273 59.051 -62.353 57.2774 177.6133 63.5858 -176.7838 -56.4479 -178.5395 -58.9091 61.4268 67.6514 -52.9373 -173.062 -57.9541 -178.5429 61.3324 -176.0633 63.348 -56.7767 -116.9043 63.3787 122.1441 -57.5729 5.6891 -174.028 -89.2152 90.1091 90.026 -90.6497 122.6062 -56.9279 -116.7449 63.721 -0.1254 -179.6596 58.0601 177.9824 -61.6863 -62.5637 57.3586 177.69 -179.5488 -59.6265 -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 0 108.0963 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540209 0.000000 1.530358 2.513157 0.000000 1.531261 2.548847 2.503319 0.000000 2.539286 1.501576 3.004600 3.070341 0.000000 5.385749 4.328590 5.058116 6.458344 3.675086 0.000000 3.569041 2.484393 3.619676 4.280546 1.301644 2.481045 0.000000 4.740666 3.678533 4.541359 5.532915 2.603113 1.499169 1.301563 0.000000 5.574933 4.880327 4.845271 6.726662 4.376481 1.520519 3.310620 2.495841 0.000000 1.097062 2.149399 2.149354 2.146439 3.460607 6.015618 4.441670 5.564907 6.162838 0.000000 2.166380 1.096954 3.463197 2.777394 2.120678 5.028742 3.165934 4.357818 5.774069 2.475121 0.000000 2.165683 1.097811 2.766468 3.487089 2.143769 3.813923 2.621153 3.553468 4.310765 2.440082 1.756925 0.000000 2.195970 2.846262 1.094960 2.751045 2.754684 4.775471 3.211123 4.054634 4.549714 3.080335 3.839357 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 24 H 1S 2S 25 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 1 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.17433 0.81419 0.72862 0.52403 0.86839 0.86317 0.88609 0.03699 0.03673 0.08514 1.17431 0.81414 0.73272 0.64164 0.89041 0.90828 0.86800 0.15505 0.15645 0.13912 1.17424 0.81429 0.72736 0.68251 0.91181 0.89527 0.91113 0.19522 0.18024 0.21538 1.17423 0.81431 0.72704 0.68113 0.90234 0.91065 0.90786 0.19744 0.20773 0.20851 1.17416 0.81418 0.73305 0.46124 0.90412 0.92450 0.85737 0.05636 0.21490 0.18300 1.17428 0.81424 0.73348 0.60941 0.91243 0.85430 0.90727 0.18853 0.07551 0.15541 1.17472 0.81355 0.79635 0.32390 1.00750 0.77188 0.69492 -0.09768 0.18188 0.15692 1.17417 0.81421 0.73233 0.46735 0.90065 0.86125 0.92210 0.06147 0.26738 0.15526 1.17426 0.81431 0.73275 0.65625 0.92943 0.86171 0.92332 0.23311 0.12282 0.21156 0.52284 0.27632 0.51524 0.26394 0.51791 0.26749 0.51301 0.25418 0.51635 0.27685 0.51605 0.27341 0.51624 0.26025 0.51652 0.26983 0.51520 0.26652 0.50919 0.23562 0.51905 0.27460 0.51685 0.26978 0.50804 0.24809 0.51429 0.26377 0.51457 0.26835 0.51423 0.26159 -0.1259 -0.3145 0.3326 0.4747 -54.4614 -59.3031 -56.7698 -1.1179 -0.9613 -1.9677 2.3834 -2.4583 0.0749 -1.1179 -0.9613 -1.9677 16.0063 10.9679 1.9279 -1.0919 3.0444 0.2593 2.5598 6.5885 -1.9041 -3.8732 -1969.8325 -464.8838 -193.3496 28.5380 -22.2305 11.0406 -9.1277 -14.3037 -4.8454 -402.1042 -360.7142 -103.4569 -4.4932 -5.6863 5.3866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.561872 0.000000 1.545950 2.569681 0.000000 1.547587 2.580135 2.551049 0.000000 2.595448 1.525394 3.143481 3.125075 0.000000 6.043701 4.749002 6.075762 6.858946 3.753828 0.000000 3.638944 2.537575 3.757782 4.350280 1.332927 2.540617 0.000000 4.829163 3.752830 4.687928 5.628410 2.665431 1.525708 1.332572 0.000000 6.778021 5.526275 6.657702 7.825385 4.839795 1.549198 3.636302 2.552109 0.000000 1.111146 2.152642 2.165295 2.161615 3.504757 6.769426 4.513515 5.658088 7.356919 0.000000 2.181102 1.110542 3.512198 2.805138 2.153350 5.221437 3.242280 4.459634 6.044896 2.438336 0.000000 2.189894 1.106146 2.791766 3.525055 2.157980 4.476773 2.656228 3.601403 4.961190 2.462745 1.783600 0.000000 2.194680 2.842845 1.105644 2.835369 2.834386 5.578919 3.254858 4.097663 6.284577 3.093382 3.862118 3.176828 0.000000 2.202949 2.811938 1.106175 3.519940 3.491478 5.848935 3.826050 4.548389 6.180563 2.510458 3.797782 2.579131 1.785702 0.000000 2.199325 3.535898 1.106055 2.783461 4.158799 7.150656 4.822250 5.732109 7.711649 2.522725 4.355540 3.798709 1.790904 1.790336 0.000000 2.202778 2.906724 2.798232 1.105935 2.876614 6.514662 4.002687 5.233141 7.610405 3.094803 3.272790 3.907811 2.632697 3.832836 3.104012 0.000000 2.207407 2.795654 3.522207 1.106600 3.401967 7.120824 4.723861 6.051524 8.145984 2.538644 2.567158 3.799686 3.839811 4.380913 3.815563 1.790547 0.000000 2.198114 3.539115 2.819613 1.105874 4.166016 7.856093 5.328582 6.561455 8.766448 2.484709 3.781087 4.361696 3.226694 3.819741 2.598476 1.782388 1.788561 0.000000 2.969901 2.243911 3.638288 2.920978 1.101494 4.364366 2.095776 3.337048 5.633935 3.941191 2.564600 3.125893 3.214231 4.236004 4.503307 2.403208 3.066323 3.970503 0.000000 6.845849 5.606669 6.832128 7.509477 4.426354 1.109557 3.219061 2.157473 2.178591 7.654615 6.067381 5.460576 6.203575 6.693000 7.874948 7.029142 7.772180 8.504639 4.834227 0.000000 5.952645 4.511188 6.261835 6.704875 3.608962 1.104926 2.667023 2.163064 2.191404 6.609096 4.754828 4.299347 5.879218 6.100080 7.360626 6.438286 6.796999 7.758988 4.158486 1.779133 0.000000 5.186768 4.372433 4.709735 6.003901 3.345677 2.237580 2.100239 1.102551 2.863426 6.044706 5.230006 4.182655 3.995531 4.508572 5.662804 5.544457 6.588009 6.826271 3.976918 2.599076 3.127303 0.000000 7.131960 6.044085 6.771674 8.197994 5.317722 2.202793 4.039444 2.807000 1.106102 7.752220 6.707321 5.470380 6.315331 6.244195 7.763880 7.924311 8.645686 9.070639 6.108582 2.546632 3.114248 2.672894 0.000000 7.736553 6.403767 7.710859 8.754816 5.717800 2.201518 4.558702 3.511585 1.105690 8.280692 6.800828 5.841559 7.355087 7.235865 8.776793 8.544469 8.992367 9.729858 6.451310 2.511587 2.543063 3.878448 1.787860 0.000000 6.308470 5.068463 6.229357 7.496601 4.683381 2.199706 3.638602 2.832229 1.104769 6.748926 5.566871 4.334745 6.031620 5.637161 7.276223 7.434619 7.805792 8.406019 5.612001 3.103775 2.548128 3.214423 1.786053 1.791440 0.000000 3.8455310 0.5433874 0.5236658 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 18382 LenC2= 3514 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.81D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.564730769742 -351.693419956513 -0.128689186771 -351.784993605796 -0.091573649283 -351.283590325442 0.501403280355 -351.832502153172 -0.548911827731 -351.888504078760 -0.056001925588 -351.889925160620 -0.001421081859 -351.891877781283 -0.001952620663 -351.892178700745 -0.000300919462 -351.892214149965 -0.000035449220 -351.892214201746 -0.000000051781 -351.892214497905 -0.000000296159 -351.892271702249 -0.000057204343 -351.892271868709 -0.000000166460 -351.892271735232 0.000000133477 -351.892271869872 -0.000000134640 -351.892271874348 -0.000000004476 -351.892271874586 -0.000000000238 -351.892271874617 -0.000000000031 -351.892271874621 -0.000000000004 -351.892271875 20 3.506151814542e+02 -1.681628660291e+03 5.461043183387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29219735. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95421883e-02 -1.23727970e-01 1.30854654e-01 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002031144 -0.000095929 -0.003292516 -0.013582882 -0.031305326 -0.013196023 -0.003355364 -0.008036960 0.002465649 -0.004809338 0.000411413 0.004104558 -0.040239130 0.015719057 0.004380918 0.014455999 0.028911352 0.023969910 -0.001443684 0.000581179 -0.000165164 0.042698480 -0.002168480 -0.011602059 -0.001930261 -0.007106549 -0.005323113 -0.005156462 -0.003889304 0.006798693 -0.000689667 0.008947422 0.001913680 0.003962656 -0.002760159 0.002455372 0.003627371 0.005319052 -0.003644046 0.005897077 -0.003866893 0.003011928 -0.004628224 -0.005644783 -0.002255427 0.004275282 0.002039514 -0.005541810 -0.003828477 0.006669665 0.002542777 -0.005393177 -0.003624554 -0.002603640 -0.003827642 0.030530920 0.013372020 0.009593106 0.000482713 0.003030488 -0.001657592 -0.001096867 0.008122399 0.002902133 -0.023223192 -0.026509609 0.001402267 -0.000679113 -0.006120249 0.005485126 -0.003682587 0.005080483 -0.005788741 -0.002431592 -0.000995218 0.042698480 0.011699813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -351.993244400939 -351.993252856863 -0.000008455924 -351.993252803331 0.000000053532 -351.993252891857 -0.000000088526 -351.993252899095 -0.000000007238 -351.993252899910 -0.000000000815 -351.993252899922 -0.000000000012 -351.993252899921 0.000000000000 -351.993252900 8 3.498950298243e+02 -1.650333015626e+03 5.308879063294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211769. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -9.904130 -9.903417 -9.902901 -9.899644 -9.898073 -9.893971 -9.882421 -9.877198 -9.872617 -0.735362 -0.716390 -0.679369 -0.633281 -0.606138 -0.584220 -0.538162 -0.492019 -0.451858 -0.419903 -0.402204 -0.392017 -0.378529 -0.365966 -0.359756 -0.346827 -0.330946 -0.326209 -0.310269 -0.308821 -0.293944 -0.286601 -0.279193 -0.276621 -0.208562 -0.208263 -0.006586 -0.004675 0.095186 0.100817 0.109096 0.112449 0.119620 0.131038 0.138044 0.144870 0.155663 0.158950 0.165653 0.167724 0.174627 0.179786 0.185366 0.190069 0.196418 0.196883 0.209564 0.219758 0.241074 0.248858 0.256414 0.272233 0.276956 0.286376 0.293346 0.295048 0.313616 0.320888 0.328953 0.343786 0.346062 0.352613 0.364413 0.386785 0.405144 0.416144 0.422264 0.430436 0.442470 0.459948 0.471765 0.484407 0.493088 0.507100 0.526783 0.547255 0.587363 0.628451 0.696350 0.839947 0.847643 0.881501 0.928324 0.950340 0.954669 0.971557 0.995071 1.022721 1.043886 1.065060 1.072659 1.080975 1.093716 1.117484 1.121719 1.141145 1.151985 1.171989 1.237954 1.255912 1.291560 1.342322 1.351276 1.369584 22.355425 22.517672 22.557282 22.634824 22.637860 22.647463 22.671480 22.689427 22.777332 15.952076 15.955810 15.958139 15.960586 15.958706 15.957963 15.957971 15.957257 15.957207 1.424370 1.425883 1.492240 1.492104 1.340948 1.460942 1.399885 1.347837 1.142817 1.037902 0.929922 0.987240 1.005112 1.056539 1.061230 1.124311 1.196720 1.047895 1.113349 1.088549 1.079485 1.231264 1.238458 1.166169 1.223101 1.217529 1.451261 1.454619 1.029805 1.002922 1.040236 1.007828 1.008816 1.122817 1.095539 1.147967 1.002757 0.900558 1.065333 1.082902 1.025137 0.977428 0.947034 1.087845 1.378224 1.204393 1.176052 1.082692 1.167000 1.372375 1.254146 1.287734 1.344506 1.290325 1.151415 1.190304 1.208277 1.346840 1.667150 1.804209 1.662066 1.980839 1.448388 1.782976 1.247595 1.887802 2.505319 2.495093 1.541250 2.467401 2.171824 2.152347 1.723825 1.672611 1.568095 1.496675 1.490492 1.633845 2.301154 3.341904 3.090440 3.386208 2.948001 2.898276 3.237117 3.153414 3.080957 2.957234 2.821605 2.627690 2.550267 2.664327 2.616745 2.640189 2.630913 2.608419 2.663569 2.659000 2.602391 2.624150 2.658043 2.844907 2.721100 2.748039 57.391297 57.414542 57.407683 57.397619 57.400353 57.380649 57.369952 57.390865 57.413332 3.498950298243D+02 PT843.600S 2017-07-18T00:01:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.017679 -0.480126 -0.707436 -0.731242 -0.322888 -0.424854 0.176072 -0.356172 -0.659526 0.200836 0.220829 0.214597 0.232816 0.206805 0.210533 0.223515 0.213642 0.218282 0.255190 0.206349 0.213369 0.243878 0.221938 0.217083 0.224188 0.00000 -9.89397 -9.88242 -9.87720 -9.87262 -0.73536 -0.71639 -0.67937 -0.63328 -0.60614 -0.58422 -0.53816 -0.49202 -0.45186 -0.41990 -0.40220 -0.39202 -0.37853 -0.36597 -0.35976 -0.34683 -0.33095 -0.32621 -0.31027 -0.30882 -0.29394 -0.28660 -0.27919 -0.27662 -0.20856 -0.20826 -0.00659 -0.00467 0.09519 0.10082 0.10910 0.11245 0.11962 0.13104 0.13804 0.14487 0.15566 0.15895 0.16565 0.16772 0.17463 0.17979 0.18537 0.19007 0.19642 0.19688 0.20956 0.21976 0.24107 0.24886 0.25641 0.27223 0.27696 0.28638 0.29335 0.29505 0.31362 0.32089 0.32895 0.34379 0.34606 0.35261 0.36441 0.38678 0.40514 0.41614 0.42226 0.43044 0.44247 0.45995 0.47176 0.48441 0.49309 0.50710 0.52678 0.54725 0.58736 0.62845 0.69635 0.83995 0.84764 0.88150 0.92832 0.95034 0.95467 0.97156 0.99507 1.02272 1.04389 1.06506 1.07266 1.08098 1.09372 1.11748 1.12172 1.14115 1.15199 1.17199 1.23795 1.25591 1.29156 1.34232 1.35128 1.36958 22.35542 22.51767 22.55728 22.63482 22.63786 22.64746 22.67148 22.68943 22.77733 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 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 -9.90413 -9.90342 -9.90290 -9.89964 -9.89807 -9.89397 -9.88242 -9.87720 -9.87262 -0.73536 -0.71639 -0.67937 -0.63328 -0.60614 -0.58422 -0.53816 -0.49202 -0.45186 -0.41990 -0.40220 -0.39202 -0.37853 -0.36597 -0.35976 -0.34683 -0.33095 -0.32621 -0.31027 -0.30882 -0.29394 -0.28660 -0.27919 -0.27662 -0.20856 -0.20826 -0.00659 -0.00467 0.09519 0.10082 0.10910 0.11245 0.11962 0.13104 0.13804 0.14487 0.15566 0.15895 0.16565 0.16772 0.17463 0.17979 0.18537 0.19007 0.19642 0.19688 0.20956 0.21976 0.24107 0.24886 0.25641 0.27223 0.27696 0.28638 0.29335 0.29505 0.31362 0.32089 0.32895 0.34379 0.34606 0.35261 0.36441 0.38678 0.40514 0.41614 0.42226 0.43044 0.44247 0.45995 0.47176 0.48441 0.49309 0.50710 0.52678 0.54725 0.58736 0.62845 0.69635 0.83995 0.84764 0.88150 0.92832 0.95034 0.95467 0.97156 0.99507 1.02272 1.04389 1.06506 1.07266 1.08098 1.09372 1.11748 1.12172 1.14115 1.15199 1.17199 1.23795 1.25591 1.29156 1.34232 1.35128 1.36958 22.35542 22.51767 22.55728 22.63482 22.63786 22.64746 22.67148 22.68943 22.77733 -0.00027 -0.00006 -0.00086 0.60053 0.00049 -0.00365 0.00001 -0.00108 -0.00092 -0.06138 0.05164 0.04326 0.01434 0.00356 -0.01730 0.01902 -0.07564 -0.01874 -0.00516 0.01582 0.00446 0.00393 0.00451 0.00198 0.00216 -0.00082 -0.00306 -0.00383 -0.00215 0.00014 0.00403 -0.00263 -0.00286 -0.01166 0.00261 -0.01910 0.00160 -0.01757 -0.03864 -0.01195 -0.00287 -0.01695 -0.02686 -0.04738 0.02985 -0.00239 -0.00332 -0.00599 0.01003 -0.00887 0.00645 -0.00009 0.00134 -0.00732 -0.00367 0.00347 0.00048 -0.00968 -0.00698 0.00351 -0.00050 -0.00473 0.00950 -0.00203 -0.01481 0.01321 -0.00322 0.00859 0.00219 0.00198 0.00223 -0.00397 0.02421 -0.00142 0.00106 -0.01866 -0.06775 0.03036 0.05183 -0.02825 -0.01373 0.00490 0.00924 0.01071 -0.00155 -0.00430 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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 1 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.17438 0.81421 0.72695 0.54525 0.85634 0.86257 0.87328 0.05817 0.04642 0.05907 1.17433 0.81418 0.72785 0.65695 0.87109 0.90001 0.88099 0.11171 0.16580 0.15275 1.17427 0.81433 0.72545 0.69061 0.91541 0.89948 0.88615 0.21402 0.20278 0.17548 1.17427 0.81434 0.72526 0.69133 0.90232 0.88609 0.91257 0.21185 0.16995 0.23271 1.17436 0.81414 0.74285 0.49724 0.88907 0.89667 0.82687 0.07776 0.14924 0.19514 1.17431 0.81426 0.72842 0.63628 0.86831 0.88160 0.90524 0.12185 0.12445 0.16393 1.17466 0.81380 0.77692 0.34925 0.94764 0.77522 0.77571 -0.04298 0.17880 0.17240 1.17437 0.81415 0.74231 0.50288 0.89173 0.83070 0.88742 0.04000 0.23208 0.15170 1.17428 0.81440 0.72740 0.67490 0.90467 0.87596 0.91550 0.20746 0.15458 0.22127 0.51727 0.28430 0.51169 0.28687 0.51313 0.27323 0.50945 0.26524 0.51132 0.27917 0.51132 0.28207 0.51182 0.26735 0.51152 0.27716 0.51108 0.27439 0.50948 0.25867 0.51134 0.28218 0.51297 0.26759 0.50900 0.26978 0.51103 0.27807 0.51096 0.27275 0.51050 0.26513 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.016659 -0.455670 -0.697990 -0.720687 -0.263340 -0.418639 0.078588 -0.267348 -0.670423 0.198431 0.201438 0.213639 0.225314 0.209511 0.206612 0.220828 0.211323 0.214530 0.231854 0.206481 0.219439 0.221217 0.210902 0.216291 0.224362 0.00000 -5.47636175e-03 -6.88296731e-02 1.26889172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0139 -0.1749 0.3225 0.3672 -53.2003 -58.1283 -57.6545 -0.4728 -1.0372 0.2178 3.1274 -1.8006 -1.3268 -0.4728 -1.0372 0.2178 19.7690 29.2877 2.9846 1.0865 8.4474 0.7634 4.4363 8.5745 1.6394 1.6902 -2538.3459 -325.8234 -239.8720 37.5845 -81.5156 12.3688 -18.1597 -91.8391 -12.5259 -495.4689 -463.2604 -93.9411 5.3717 -32.5649 0.0579 0 -351.9932529 7.392E-9 1.518E-5 2.3251654,-1.3387374,-0.986428,-0.3515337,-0.7711487,0.1618989 C01 [X(C9H16)] -0.0054764 -0.0688297 0.1268892 @ 0.000020567 0.000015043 0.000035733 -0.000003022 -0.000000478 0.000002559 0.000004660 0.000000581 -0.000009417 0.000005874 0.000012902 -0.000006431 0.000001274 -0.000031504 0.000010174 -0.000002262 -0.000016451 0.000015309 -0.000004489 0.000058688 -0.000058010 -0.000013848 -0.000022992 0.000052080 -0.000003868 0.000012260 -0.000005870 -0.000017295 -0.000005186 0.000005955 0.000010010 -0.000007347 -0.000001314 -0.000006514 -0.000005940 -0.000002110 0.000001977 -0.000011893 0.000001336 0.000001851 0.000002045 0.000004354 -0.000006591 -0.000004075 0.000009189 -0.000003838 0.000012327 -0.000005928 0.000003909 -0.000001362 -0.000004682 0.000004045 -0.000011621 -0.000002084 0.000004579 -0.000006742 -0.000025769 0.000003586 0.000004880 -0.000014838 0.000011483 -0.000003901 -0.000003632 -0.000015870 0.000002467 -0.000008181 0.000002365 0.000000187 0.000006777 0.000002649 0.000005816 0.000005096 -0.000001232 0.000002295 -0.000000298 108.0963 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000142131 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13228.inp" -scrdir="/scratch/" chk=000142131-Freq.chk nprocshared=8 mem=21GB #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 000142131 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000136 0.000049 0.060396 0.023216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.236974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.5568432278 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.561872 0.000000 1.545950 2.569681 0.000000 1.547587 2.580135 2.551049 0.000000 2.595449 1.525394 3.143481 3.125075 0.000000 6.043701 4.749002 6.075761 6.858945 3.753828 0.000000 3.638944 2.537575 3.757782 4.350280 1.332926 2.540617 0.000000 4.829163 3.752830 4.687927 5.628410 2.665430 1.525707 1.332572 0.000000 6.778021 5.526274 6.657702 7.825385 4.839794 1.549198 3.636302 2.552109 0.000000 1.111146 2.152643 2.165295 2.161614 3.504757 6.769426 4.513515 5.658087 7.356919 0.000000 2.181102 1.110542 3.512198 2.805138 2.153350 5.221437 3.242279 4.459633 6.044896 2.438336 0.000000 2.189894 1.106146 2.791765 3.525055 2.157980 4.476773 2.656228 3.601402 4.961190 2.462745 1.783599 0.000000 2.194679 2.842844 1.105643 2.835369 2.834386 5.578919 3.254858 4.097663 6.284578 3.093381 3.862117 3.176827 0.000000 2.202949 2.811938 1.106175 3.519940 3.491479 5.848935 3.826050 4.548388 6.180563 2.510458 3.797782 2.579131 1.785701 0.000000 2.199325 3.535898 1.106055 2.783462 4.158800 7.150656 4.822250 5.732109 7.711649 2.522724 4.355540 3.798709 1.790904 1.790336 0.000000 2.202778 2.906723 2.798232 1.105935 2.876614 6.514662 4.002687 5.233141 7.610405 3.094803 3.272789 3.907810 2.632697 3.832836 3.104012 0.000000 2.207408 2.795654 3.522207 1.106600 3.401968 7.120824 4.723861 6.051523 8.145984 2.538644 2.567158 3.799685 3.839811 4.380913 3.815564 1.790547 0.000000 2.198114 3.539115 2.819613 1.105874 4.166017 7.856093 5.328582 6.561455 8.766448 2.484708 3.781087 4.361696 3.226693 3.819741 2.598476 1.782388 1.788561 0.000000 2.969901 2.243911 3.638287 2.920977 1.101493 4.364366 2.095776 3.337048 5.633936 3.941191 2.564600 3.125892 3.214231 4.236003 4.503307 2.403207 3.066323 3.970503 0.000000 6.845849 5.606669 6.832127 7.509477 4.426353 1.109557 3.219061 2.157474 2.178592 7.654615 6.067381 5.460576 6.203575 6.693000 7.874948 7.029141 7.772180 8.504639 4.834227 0.000000 5.952645 4.511187 6.261835 6.704874 3.608962 1.104926 2.667023 2.163063 2.191403 6.609096 4.754827 4.299346 5.879218 6.100079 7.360626 6.438285 6.796999 7.758988 4.158486 1.779133 0.000000 5.186768 4.372433 4.709735 6.003901 3.345677 2.237580 2.100239 1.102551 2.863427 6.044706 5.230006 4.182655 3.995532 4.508572 5.662804 5.544456 6.588009 6.826271 3.976919 2.599076 3.127303 0.000000 7.131960 6.044084 6.771673 8.197993 5.317721 2.202793 4.039445 2.807000 1.106103 7.752220 6.707320 5.470380 6.315331 6.244195 7.763879 7.924311 8.645686 9.070639 6.108582 2.546633 3.114247 2.672894 0.000000 7.736553 6.403766 7.710858 8.754815 5.717799 2.201518 4.558702 3.511584 1.105689 8.280692 6.800827 5.841559 7.355087 7.235865 8.776793 8.544468 8.992367 9.729858 6.451309 2.511587 2.543062 3.878447 1.787860 0.000000 6.308471 5.068463 6.229357 7.496602 4.683381 2.199706 3.638603 2.832229 1.104768 6.748927 5.566871 4.334746 6.031620 5.637162 7.276223 7.434620 7.805792 8.406020 5.612002 3.103776 2.548128 3.214423 1.786053 1.791440 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:9,3,4,6,8,7,5,2,1/E:(2,3)/CRV:5.3,6.2,7.3/rA:25CCCCC3CC2C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;;s5;s6s7;s6;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.8455312 0.5433874 0.5236658 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= 18382 LenC2= 3514 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.81D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.738134316058 -351.821435126284 -0.083300810226 -351.986428657930 -0.164993531646 -351.986455259209 -0.000026601279 -351.992841296960 -0.006386037751 -351.993034828499 -0.000193531539 -351.993039249797 -0.000004421298 -351.993039723253 -0.000000473456 -351.993230079778 -0.000190356526 -351.993230178936 -0.000000099157 -351.993230184809 -0.000000005873 -351.993230253806 -0.000000068996 -351.993230257384 -0.000000003578 -351.993230257425 -0.000000000041 -351.993230257434 -0.000000000009 -351.993230257430 0.000000000004 -351.993230257 16 3.498951952365e+02 -1.650333306041e+03 5.308880373194e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29211977. IVT= 65168 IEndB= 65168 NGot= 2818572288 MDV= 2790355865 LenX= 2790355865 LenY= 2790340540 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29211080. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 2.01D+02 8.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 3.45D+01 1.14D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 8.13D-02 4.38D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 1.12D-05 3.94D-04. 27 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 2.38D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 3.76D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.145 -10.717 83.179 7.365 -2.227 79.046 227.728 -30.664 132.621 24.382 -7.678 128.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.200S 2017-07-18T00:02:29.000+02:00 -9.90413 -9.90342 -9.90290 -9.89965 -9.89807 -9.89396 -9.88241 -9.87719 -9.87261 -0.73536 -0.71639 -0.67937 -0.63328 -0.60614 -0.58422 -0.53816 -0.49202 -0.45186 -0.41990 -0.40220 -0.39201 -0.37852 -0.36596 -0.35975 -0.34683 -0.33094 -0.32621 -0.31027 -0.30882 -0.29394 -0.28660 -0.27920 -0.27662 -0.20856 -0.20826 -0.00658 -0.00468 0.09519 0.10082 0.10911 0.11246 0.11963 0.13104 0.13805 0.14487 0.15566 0.15895 0.16566 0.16773 0.17463 0.17979 0.18537 0.19007 0.19642 0.19689 0.20957 0.21976 0.24107 0.24886 0.25642 0.27224 0.27696 0.28638 0.29335 0.29506 0.31364 0.32089 0.32897 0.34380 0.34609 0.35263 0.36443 0.38680 0.40514 0.41614 0.42227 0.43044 0.44246 0.45995 0.47177 0.48442 0.49309 0.50710 0.52678 0.54729 0.58737 0.62847 0.69636 0.83995 0.84765 0.88150 0.92834 0.95036 0.95467 0.97156 0.99507 1.02272 1.04390 1.06506 1.07266 1.08098 1.09372 1.11748 1.12172 1.14114 1.15199 1.17199 1.23795 1.25591 1.29157 1.34232 1.35128 1.36959 22.35543 22.51768 22.55729 22.63483 22.63787 22.64747 22.67148 22.68943 22.77733 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.016420 -0.455693 -0.698036 -0.720694 -0.263264 -0.418451 0.078602 -0.267503 -0.670415 0.198356 0.201425 0.213618 0.225315 0.209502 0.206599 0.220809 0.211305 0.214511 0.231818 0.206444 0.219398 0.221250 0.210899 0.216276 0.224347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.181936 -0.040649 -0.056620 -0.074069 -0.031446 0.007391 0.078602 -0.046253 -0.018893 0.00000 -4.23443993e-03 2.62861481e-02 1.42040493e-01 1.47144698e+02 -1.07165624e+01 8.31794626e+01 7.36497526e+00 -2.22718672e+00 7.90462606e+01 -17.3087 -10.6549 -0.0005 0.0006 0.0007 5.2225 25.1362 32.6233 70.7328 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 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 24.0861 32.1585 70.2515 92.3869 141.3175 188.1729 212.7661 227.7519 245.5476 266.4205 343.3393 358.5350 394.5373 501.9023 528.0107 559.4608 714.8157 775.8785 791.8080 847.7465 882.8736 894.9394 915.0071 944.5011 958.7110 974.5637 1022.3466 1062.7351 1084.5905 1103.4027 1122.0538 1154.4544 1188.6512 1220.2874 1241.2200 1263.5048 1280.2622 1311.6236 1329.6822 1338.9456 1374.4636 1383.8171 1392.2488 1419.5685 1457.0525 1463.7635 1464.4157 1472.0369 1474.3564 1481.9113 1483.3365 1488.1020 2003.1980 2953.1082 2967.9808 2969.0272 2971.3543 2974.8912 2977.4626 3037.7428 3042.4437 3060.9212 3063.5844 3064.1926 3068.7384 3070.7745 3075.0651 3075.8979 3083.6727 2.8515 2.7992 2.3563 2.4167 2.7430 1.3468 1.4519 1.0905 1.5217 2.2984 2.2360 2.0911 2.4942 3.6184 2.4477 3.1195 1.5615 1.5658 2.0186 1.8170 1.6016 1.2200 1.2705 1.6683 1.7404 2.1295 2.2250 1.8236 1.4817 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