Gaussian 09 GINC-KIMIK2035 CBGUSER 000265258 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15318.inp" -scrdir="/scratch/" chk=000265258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 6 27 3 4 5 14 7 9 6 15 16 8 17 18 7 19 11 10 20 21 10 12 22 23 13 24 13 25 26 1.4271 0.9792 1.5074 1.5482 1.5331 1.1186 1.4071 1.3907 1.5613 1.1026 1.099 1.5411 1.106 1.104 1.5171 1.1101 1.3868 1.5438 1.1063 1.1081 1.5024 1.4089 1.1115 1.1089 1.4075 1.0872 1.3973 1.0877 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 4 4 5 2 2 7 2 2 2 6 6 15 2 2 2 8 8 17 1 1 1 4 4 7 3 3 6 5 5 5 10 10 20 3 3 10 8 8 8 9 9 22 7 7 13 9 9 13 11 11 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 4 5 14 5 14 14 7 9 9 6 15 16 15 16 16 8 17 18 17 18 18 4 7 19 7 19 19 6 11 11 10 20 21 20 21 21 10 12 12 9 22 23 22 23 23 13 24 24 13 25 25 12 26 26 111.013 103.3213 108.3597 109.259 118.1372 108.6366 108.7949 112.1258 125.4008 122.3126 105.8542 111.7233 111.9853 109.972 111.3552 106.0318 108.5232 110.5296 110.8991 110.2037 110.3233 106.362 111.0432 112.3749 102.6065 104.7396 112.8907 113.4248 109.3389 120.0309 130.5278 114.2327 109.3737 108.9842 108.9894 109.0016 105.9304 119.7211 117.2183 122.8996 114.44 109.1548 109.1054 108.0076 110.0445 105.7194 118.1064 121.0857 120.8022 120.4743 119.7759 119.746 121.5004 119.0765 119.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 27 27 27 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 9 9 2 2 7 7 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 4 4 19 19 3 3 6 6 5 5 5 20 20 20 21 21 21 3 3 3 12 12 12 3 3 10 10 7 7 24 24 9 9 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 4 7 19 7 9 7 9 7 9 6 15 16 6 15 16 6 15 16 8 17 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5452 LenP2D= 19207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.99D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00470 0.00660 0.01000 0.01222 0.01309 0.01490 0.01661 0.02018 0.02067 0.02085 0.02142 0.02656 0.02994 0.03116 0.03547 0.04011 0.04205 0.04848 0.04955 0.05238 0.05458 0.05806 0.05839 0.06813 0.06942 0.07025 0.07504 0.07578 0.08365 0.08475 0.09540 0.09781 0.12103 0.13822 0.14977 0.15704 0.15994 0.16005 0.16156 0.17612 0.20008 0.22137 0.22251 0.23325 0.23751 0.25802 0.26706 0.27083 0.27392 0.27967 0.28857 0.30613 0.31576 0.31789 0.32398 0.32594 0.32708 0.32810 0.32991 0.33050 0.33253 0.33445 0.33901 0.34948 0.35074 0.35159 0.36243 0.39095 0.41029 0.44878 0.45147 0.45652 0.47403 0.51444 RFO step: Lambda=-9.94286890D-08. 1 2 0.00097130 0.00000087 0.00000862 0.00000858 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.78038 1.87469 2.87119 2.94736 2.91507 2.10258 2.66737 2.65918 2.96401 2.09630 2.08442 2.93960 2.09601 2.09111 2.88945 2.08927 2.66014 2.94023 2.09085 2.09552 2.88515 2.68407 2.09764 2.09361 2.68387 2.07018 2.67738 2.07427 2.07155 1.88575 1.77757 1.91628 1.90219 2.09807 1.88492 1.87740 1.94527 2.19709 2.13823 1.82719 1.91267 1.98407 1.89181 1.95925 1.88670 1.89130 1.91726 1.94195 1.92053 1.91845 1.87455 1.99252 1.99468 1.79258 1.79616 1.93798 1.95557 1.90932 2.10048 2.27173 1.97582 1.92501 1.88603 1.90529 1.90654 1.86154 2.08298 2.04153 2.15562 1.97890 1.90375 1.91330 1.88727 1.92869 1.84690 2.05933 2.11176 2.11191 2.11115 2.08815 2.08374 2.11302 2.08715 2.08271 -1.14558 0.91581 3.03800 0.37211 -2.69321 2.61410 -0.45122 -1.61682 1.60104 -0.52728 1.49857 -2.67150 -2.64792 -0.62206 1.49105 1.47442 -2.78291 -0.66980 0.91276 -1.18589 3.02386 2.96388 0.86522 -1.20821 -1.15488 3.02966 0.95622 -0.05772 3.13965 3.01060 -0.07522 0.06878 3.12941 -2.98861 0.07201 2.67292 0.50126 -1.59402 0.63265 -1.53900 2.64890 -1.45004 2.66149 0.56621 -1.08911 3.05357 1.02487 1.00750 -1.13300 3.12148 3.06850 0.92800 -1.10071 -2.45214 0.62646 -0.28190 2.79670 1.80120 -1.40338 0.02270 -3.13959 -3.05003 0.07086 0.70113 -1.40287 2.86553 2.85253 0.74853 -1.26626 -1.40123 2.77795 0.76317 -0.18323 1.93007 -2.33923 3.04492 -1.12496 0.88893 -0.01958 3.14036 3.03736 -0.08588 0.02812 -3.14018 -3.09277 0.02211 -0.02981 3.13843 3.09348 -0.02147 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00000 -0.00008 0.00006 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00002 -0.00008 -0.00010 0.00000 -0.00007 -0.00018 0.00000 0.00031 -0.00009 0.00014 0.00004 0.00003 0.00004 0.00019 -0.00011 0.00008 0.00013 0.00001 -0.00002 0.00011 0.00003 0.00002 0.00000 0.00008 0.00005 0.00007 0.00006 0.00001 0.00009 0.00025 -0.00003 0.00003 -0.00006 0.00006 -0.00022 0.00006 -0.00014 0.00011 0.00010 0.00043 -0.00031 0.00009 -0.00007 -0.00022 -0.00004 0.00007 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00018 -0.00006 0.00002 0.00008 0.00013 0.00011 -0.00006 -0.00003 -0.00002 -0.00008 0.00002 -0.00005 0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00011 -0.00005 0.00005 -0.00010 0.00000 -0.00003 0.00003 0.00008 -0.00012 -0.00004 -0.00006 0.00010 -0.00003 -0.00007 0.00010 0.00059 0.00050 0.00052 -0.00050 -0.00101 -0.00043 -0.00093 -0.00070 -0.00120 0.00097 0.00135 0.00116 0.00084 0.00122 0.00103 0.00114 0.00152 0.00134 0.00053 0.00053 0.00047 0.00081 0.00080 0.00074 0.00064 0.00064 0.00058 -0.00013 -0.00044 0.00034 0.00003 0.00059 0.00053 0.00004 -0.00003 -0.00129 -0.00110 -0.00130 -0.00189 -0.00170 -0.00190 -0.00164 -0.00145 -0.00165 0.00027 0.00040 0.00035 0.00032 0.00045 0.00041 0.00029 0.00042 0.00037 0.00083 0.00118 0.00076 0.00111 0.00094 0.00128 -0.00001 -0.00031 -0.00039 -0.00069 -0.00057 -0.00048 -0.00045 -0.00071 -0.00063 -0.00059 -0.00063 -0.00055 -0.00051 0.00018 0.00012 0.00003 0.00025 0.00019 0.00010 0.00000 0.00000 -0.00007 -0.00007 -0.00003 0.00004 0.00027 0.00034 0.00003 -0.00004 0.00003 -0.00004 0.00016 0.00002 -0.00009 -0.00010 0.00013 0.00006 -0.00007 0.00011 0.00007 0.00006 -0.00010 0.00010 -0.00004 -0.00004 -0.00010 0.00005 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00016 -0.00002 -0.00003 -0.00015 -0.00005 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 0.00005 -0.00016 0.00018 0.00008 -0.00015 0.00003 -0.00003 0.00001 0.00016 0.00015 0.00002 -0.00014 -0.00025 0.00006 -0.00005 0.00009 -0.00007 -0.00004 -0.00002 0.00009 0.00005 0.00000 0.00021 -0.00014 -0.00001 -0.00011 0.00012 0.00001 -0.00012 0.00000 0.00007 -0.00005 -0.00008 -0.00006 0.00013 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00009 0.00016 -0.00005 0.00004 0.00002 0.00000 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00179 0.00164 0.00164 -0.00023 -0.00033 0.00000 -0.00010 -0.00024 -0.00035 0.00021 0.00021 0.00041 0.00007 0.00006 0.00026 0.00005 0.00005 0.00025 -0.00002 0.00001 -0.00012 0.00011 0.00014 0.00001 0.00023 0.00026 0.00013 0.00012 -0.00012 0.00021 -0.00003 0.00021 0.00023 0.00010 0.00011 -0.00025 -0.00017 0.00004 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0.00019 0.00003 -0.00004 0.00001 0.00012 -0.00009 0.00005 -0.00011 -0.00009 0.00013 -0.00002 0.00012 -0.00010 -0.00003 -0.00002 0.00006 0.00003 -0.00010 0.00006 0.00237 0.00215 0.00216 -0.00072 -0.00133 -0.00044 -0.00104 -0.00094 -0.00155 0.00117 0.00156 0.00157 0.00089 0.00127 0.00128 0.00119 0.00157 0.00158 0.00052 0.00054 0.00035 0.00093 0.00095 0.00076 0.00087 0.00089 0.00070 -0.00002 -0.00056 0.00055 0.00000 0.00081 0.00075 0.00014 0.00009 -0.00154 -0.00126 -0.00126 -0.00234 -0.00207 -0.00206 -0.00191 -0.00164 -0.00164 0.00026 0.00044 0.00024 0.00038 0.00056 0.00035 0.00042 0.00060 0.00040 0.00093 0.00156 0.00082 0.00145 0.00085 0.00148 -0.00012 -0.00020 -0.00082 -0.00089 -0.00043 -0.00030 -0.00043 -0.00054 -0.00041 -0.00054 -0.00039 -0.00025 -0.00039 -0.00004 -0.00016 -0.00012 0.00002 -0.00010 -0.00006 -0.00005 -0.00011 -0.00011 -0.00017 0.00015 0.00019 0.00022 0.00027 -0.00006 -0.00010 0.00000 -0.00004 2.78031 1.87474 2.87103 2.94716 2.91521 2.10257 2.66712 2.65931 2.96439 2.09628 2.08446 2.93973 2.09600 2.09111 2.88953 2.08921 2.66026 2.94034 2.09083 2.09547 2.88524 2.68394 2.09764 2.09357 2.68379 2.07018 2.67748 2.07429 2.07154 1.88578 1.77781 1.91630 1.90206 2.09818 1.88507 1.87704 1.94538 2.19692 2.13833 1.82749 1.91325 1.98376 1.89177 1.95890 1.88654 1.89123 1.91741 1.94189 1.92047 1.91838 1.87465 1.99258 1.99449 1.79273 1.79607 1.93804 1.95558 1.90957 2.10043 2.27156 1.97583 1.92500 1.88599 1.90515 1.90654 1.86173 2.08300 2.04149 2.15563 1.97902 1.90366 1.91336 1.88716 1.92859 1.84703 2.05931 2.11187 2.11181 2.11111 2.08813 2.08380 2.11305 2.08705 2.08278 -1.14321 0.91795 3.04017 0.37138 -2.69454 2.61366 -0.45226 -1.61777 1.59949 -0.52611 1.50013 -2.66993 -2.64703 -0.62079 1.49233 1.47561 -2.78133 -0.66821 0.91328 -1.18535 3.02421 2.96481 0.86617 -1.20745 -1.15400 3.03055 0.95693 -0.05773 3.13909 3.01115 -0.07521 0.06959 3.13016 -2.98847 0.07210 2.67138 0.50000 -1.59528 0.63032 -1.54107 2.64684 -1.45195 2.65985 0.56457 -1.08885 3.05402 1.02511 1.00788 -1.13244 3.12183 3.06892 0.92860 -1.10031 -2.45121 0.62802 -0.28108 2.79815 1.80206 -1.40190 0.02258 -3.13978 -3.05085 0.06997 0.70070 -1.40317 2.86510 2.85200 0.74813 -1.26679 -1.40162 2.77770 0.76278 -0.18327 1.92991 -2.33935 3.04494 -1.12507 0.88886 -0.01964 3.14025 3.03725 -0.08605 0.02827 -3.13999 -3.09255 0.02238 -0.02987 3.13833 3.09348 -0.02151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.005672 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097794e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 6 27 3 4 5 14 7 9 6 15 16 8 17 18 7 19 11 10 20 21 10 12 22 23 13 24 13 25 26 1.4713 0.992 1.5194 1.5597 1.5426 1.1126 1.4115 1.4072 1.5685 1.1093 1.103 1.5556 1.1092 1.1066 1.529 1.1056 1.4077 1.5559 1.1064 1.1089 1.5268 1.4203 1.11 1.1079 1.4202 1.0955 1.4168 1.0977 1.0962 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 4 4 5 2 2 7 2 2 2 6 6 15 2 2 2 8 8 17 1 1 1 4 4 7 3 3 6 5 5 5 10 10 20 3 3 10 8 8 8 9 9 22 7 7 13 9 9 13 11 11 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 4 5 14 5 14 14 7 9 9 6 15 16 15 16 16 8 17 18 17 18 18 4 7 19 7 19 19 6 11 11 10 20 21 20 21 21 10 12 12 9 22 23 22 23 23 13 24 24 13 25 25 12 26 26 108.0453 101.8473 109.7948 108.9873 120.2108 107.9981 107.5673 111.4559 125.8837 122.5113 104.6903 109.5881 113.6786 108.3925 112.2565 108.0997 108.3638 109.8509 111.2653 110.0381 109.9192 107.4037 114.1631 114.2868 102.7071 102.9125 111.0379 112.0457 109.3958 120.3484 130.1608 113.2061 110.2947 108.0613 109.1653 109.2368 106.6584 119.3458 116.971 123.5081 113.3827 109.0768 109.6243 108.1328 110.5057 105.8195 117.9908 120.9948 121.0035 120.9597 119.6423 119.3897 121.0672 119.5848 119.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 27 27 27 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 9 9 2 2 7 7 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 4 4 19 19 3 3 6 6 5 5 5 20 20 20 21 21 21 3 3 3 12 12 12 3 3 10 10 7 7 24 24 9 9 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 4 7 19 7 9 7 9 7 9 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 6 11 6 11 10 12 10 12 1 7 19 1 7 19 1 7 19 10 20 21 10 20 21 10 20 21 3 11 3 11 3 11 13 24 13 24 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 13 25 13 25 12 26 12 26 11 26 11 -65.637 52.4719 174.0647 21.3201 -154.3098 149.7768 -25.8531 -92.6372 91.7329 -30.2109 85.862 -153.0658 -151.7144 -35.6415 85.4307 84.4782 -159.4488 -38.3766 52.2975 -67.9464 173.2545 169.8175 49.5736 -69.2254 -66.1696 173.5865 54.7875 -3.3069 179.8888 172.4947 -4.3096 3.941 179.3018 -171.2348 4.1259 153.1471 28.7202 -91.3303 36.2484 -88.1785 151.771 -83.081 152.4921 32.4416 -62.4016 174.9568 58.7205 57.7255 -64.9161 178.8476 175.8118 53.1703 -63.0661 -140.4974 35.8935 -16.1519 160.2391 103.2012 -80.4078 1.3007 -179.8851 -174.754 4.0602 40.1718 -80.3788 164.1825 163.4382 42.8876 -72.5511 -80.2845 159.1649 43.7262 -10.4985 110.5848 -134.0278 174.461 -64.4557 50.9318 -1.1219 179.9296 174.0277 -4.9208 1.6114 -179.9192 -177.2026 1.2668 -1.7078 179.819 177.2433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643616 0.000000 3.479333 1.507353 0.000000 2.464619 1.548229 2.396782 0.000000 4.717724 1.533071 2.465399 2.643099 0.000000 1.427141 2.480971 2.386490 1.561251 3.809643 0.000000 2.446801 2.418591 1.407056 2.438133 3.633338 1.517135 0.000000 5.868432 2.495252 2.840106 3.941345 1.541059 4.838286 4.233719 0.000000 4.666406 2.575809 1.390682 3.722754 2.903819 3.712784 2.450660 2.561207 0.000000 5.814719 3.012824 2.502616 4.416623 2.590557 4.846561 3.807859 1.543763 1.502437 0.000000 3.118346 3.723509 2.419911 3.798227 4.802274 2.638009 1.386757 5.149547 2.847691 4.342388 0.000000 5.041490 3.822991 2.389878 4.723809 4.278965 4.283218 2.791599 3.891939 1.408948 2.557747 2.447240 0.000000 4.414231 4.253377 2.754374 4.746490 5.044827 3.864649 2.396518 4.989419 2.436117 3.829294 1.407515 1.397348 0.000000 4.339945 1.118609 2.153069 2.180639 2.169473 3.012313 3.001824 2.743605 3.070450 3.392130 4.243645 4.288031 4.741058 0.000000 2.499667 2.208240 2.990611 1.102577 2.733850 2.197523 3.043866 4.194783 4.167020 4.723950 4.298395 5.155560 5.206058 3.052869 0.000000 3.051725 2.208835 3.300886 1.099046 3.228740 2.212484 3.321706 4.530305 4.625862 5.218200 4.664224 5.667107 5.673695 2.367475 1.758663 0.000000 4.526228 2.182393 2.759732 2.865791 1.106015 3.921398 3.743390 2.185272 3.110669 2.868235 4.806942 4.335176 5.039229 3.096344 2.560085 3.626550 0.000000 5.262080 2.185534 3.438826 2.973456 1.103976 4.389372 4.505661 2.185269 3.974468 3.537213 5.763026 5.363956 6.104387 2.504421 2.972693 3.220383 1.769170 0.000000 1.990145 3.146001 3.133116 2.240139 4.604219 1.110128 2.207529 5.566360 4.441599 5.608227 3.090637 4.928548 4.381171 3.325153 3.034440 2.411836 4.880140 5.073916 0.000000 6.719428 3.460065 3.860257 4.790543 2.174844 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4.563912 4.688909 5.268070 4.733006 5.736292 5.753923 2.443362 1.790958 0.000000 4.951297 2.184452 2.816976 2.897095 1.109162 4.073909 3.861249 2.198276 3.141611 2.834657 4.942993 4.391189 5.147768 3.081923 2.589279 3.550624 0.000000 5.562724 2.200515 3.475518 3.056150 1.106566 4.464828 4.565150 2.194808 4.009889 3.546154 5.844180 5.414634 6.182120 2.474751 3.198636 3.206765 1.785761 0.000000 2.025520 2.997848 3.044234 2.219802 4.511119 1.105593 2.197568 5.404933 4.374249 5.520854 3.158048 4.911766 4.425157 3.016122 3.073758 2.451191 4.897742 4.960696 0.000000 7.056126 3.482719 3.901419 4.852310 2.199529 5.873052 5.297192 1.106431 3.498521 2.185253 6.203877 4.750936 5.957229 3.741276 4.954534 5.360910 2.573982 2.496063 6.443931 0.000000 6.419719 2.709613 3.147026 4.241390 2.172338 5.047245 4.493422 1.108900 2.991894 2.188010 5.452843 4.288513 5.344783 2.495502 4.734053 4.667234 3.096719 2.526269 5.362799 1.776874 0.000000 6.397140 3.704104 3.176525 4.908632 3.008739 5.425214 4.376558 2.186761 2.148953 1.110024 4.815169 2.914447 4.202912 4.340852 4.842604 5.800855 2.838221 3.942604 6.193967 2.406942 3.076790 0.000000 6.932462 3.922008 3.336755 5.375020 3.529924 5.728247 4.583155 2.192282 2.177944 1.107889 4.963017 2.866124 4.239494 4.124462 5.659557 6.164289 3.888623 4.361857 6.232397 2.603242 2.421871 1.769200 0.000000 3.002200 4.606370 3.444206 4.344273 5.831114 2.967761 2.184016 6.248947 3.975772 5.494991 1.095493 3.464912 2.195453 5.047116 4.628413 5.187148 5.849572 6.734310 3.302265 7.266265 6.485504 5.875687 6.048247 0.000000 6.240364 4.775025 3.412240 5.739734 5.014537 5.412581 3.909589 4.332873 2.182753 2.825743 3.456342 1.097658 2.176830 5.233709 5.910493 6.758145 5.030931 6.088447 6.000237 4.989342 4.713549 2.943171 2.768400 4.361705 0.000000 5.224807 5.392817 3.883881 5.779876 6.195092 4.824866 3.420431 6.028179 3.454163 4.767672 2.180848 2.175003 1.096220 5.856797 5.983735 6.784516 6.169952 7.262191 5.288483 6.901007 6.329588 4.983483 4.980039 2.525862 2.492546 0.000000 0.992045 3.908730 3.632739 2.771923 4.935209 2.013256 2.650789 6.036626 4.702343 5.860655 3.141304 4.977345 4.337362 4.660104 2.485557 3.438856 4.656112 5.556235 2.857331 6.903839 6.502332 6.042963 6.804524 3.074249 5.986641 5.042205 0.000000 1.1381192 0.8124148 0.4965329 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5439 LenP2D= 19117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.931194043100 -540.008619044445 -0.077425001345 -540.165538095541 -0.156919051095 -540.169950042954 -0.004411947413 -540.173627824918 -0.003677781963 -540.173794962671 -0.000167137754 -540.173829279450 -0.000034316779 -540.173831015755 -0.000001736305 -540.173873433785 -0.000042418029 -540.173873566872 -0.000000133087 -540.173873563809 0.000000003063 -540.173873620681 -0.000000056872 -540.173873624452 -0.000000003771 -540.173873624553 -0.000000000101 -540.173873624561 -0.000000000008 -540.173873624550 0.000000000011 -540.173873625 16 5.378831800148e+02 -2.842808144991e+03 9.718011473627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00411119e+00 1.26139896e-02 -1.64360781e-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 26 27 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032713494 0.001853054 -0.010821130 -0.001602847 0.003174356 0.000974630 0.006858485 0.004883463 0.002185084 -0.001964218 0.002457960 0.009319228 -0.001939137 0.005298577 0.001619702 -0.004203588 0.002368569 0.009820885 -0.008344825 0.014193505 0.006316761 -0.009271039 0.004825924 0.001050099 -0.002753814 -0.003090617 0.000311833 -0.011503634 -0.004049100 -0.002702039 0.009084818 -0.007069397 -0.000700356 -0.005763014 -0.000509272 -0.000717559 0.006831511 -0.010497920 0.000205259 -0.000644479 -0.000446945 -0.004788083 -0.000017975 -0.002938789 -0.003850689 0.000970722 0.002625522 0.001983123 0.002045711 -0.001671240 -0.001338871 -0.001941728 0.001782188 0.000940289 -0.004539768 0.000139910 -0.000818691 -0.001180101 -0.000379655 0.000457847 0.001674913 0.001263653 0.000498372 0.000079650 -0.000308360 0.001118513 -0.000859409 -0.000133832 -0.001276663 0.005490898 -0.001631841 -0.000420698 -0.004440162 -0.004699060 -0.001493839 0.001149827 -0.004969668 -0.000605795 -0.005930290 -0.002470985 -0.007267212 0.032713494 0.005830638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.180458067290 -540.180512292603 -0.000054225313 -540.180511100848 0.000001191754 -540.180512861811 -0.000001760963 -540.180547164980 -0.000034303169 -540.180547259866 -0.000000094886 -540.180547281482 -0.000000021616 -540.180547370003 -0.000000088520 -540.180547373588 -0.000000003586 -540.180547373699 -0.000000000111 -540.180547373707 -0.000000000008 -540.180547373697 0.000000000010 -540.180547374 12 5.373696116814e+02 -2.825432930596e+03 9.633971674713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754498 -9.950517 -9.908868 -9.906127 -9.902117 -9.900991 -9.900664 -9.900216 -9.899882 -9.898649 -9.897725 -9.895681 -9.895633 -0.922174 -0.795719 -0.737782 -0.727578 -0.667951 -0.652750 -0.638011 -0.582874 -0.549032 -0.535454 -0.522594 -0.493246 -0.452238 -0.431897 -0.417847 -0.407851 -0.402144 -0.383834 -0.380044 -0.365824 -0.347019 -0.340730 -0.331308 -0.329513 -0.317944 -0.315637 -0.290567 -0.288456 -0.278987 -0.268719 -0.266853 -0.220497 -0.209248 -0.206565 -0.037502 -0.029504 0.054589 0.084731 0.086858 0.097060 0.102883 0.108301 0.113604 0.118108 0.136733 0.141334 0.147412 0.157939 0.159700 0.173707 0.176483 0.182629 0.189547 0.196174 0.204066 0.207311 0.218103 0.224303 0.225345 0.243776 0.245985 0.256294 0.269747 0.280339 0.294733 0.305609 0.307681 0.313616 0.324502 0.331403 0.339868 0.350882 0.368907 0.369317 0.378253 0.380220 0.386157 0.402731 0.412766 0.415150 0.427535 0.434842 0.452839 0.454411 0.461544 0.482273 0.485020 0.508322 0.519747 0.529557 0.541085 0.575543 0.583900 0.599725 0.610303 0.633530 0.646790 0.675961 0.701667 0.732044 0.755285 0.772644 0.780412 0.805110 0.838120 0.875394 0.893298 0.932461 0.948940 0.954214 0.975601 0.991139 1.012140 1.025215 1.044469 1.067829 1.083974 1.095332 1.123004 1.136153 1.157532 1.171646 1.185939 1.205365 1.244271 1.257815 1.301452 1.342146 1.443562 1.446804 1.521911 1.719202 22.318570 22.529924 22.571190 22.582739 22.617617 22.627878 22.662214 22.672506 22.702598 22.723299 22.737731 22.830815 41.514308 29.118392 15.959702 15.954260 15.957248 15.956208 15.952105 15.957387 15.955088 15.955009 15.951018 15.958617 15.956667 15.958072 2.516823 1.453470 1.431287 1.441307 1.557639 1.564446 1.580274 1.558854 1.432202 1.385643 1.473382 1.268804 1.191118 1.284642 1.284512 1.104198 1.258200 1.206660 1.147140 1.392608 1.213709 1.278601 1.176521 1.384178 1.246066 1.430227 1.174605 1.125750 1.438111 1.468734 1.969020 1.706945 1.247334 1.702024 1.416790 1.421767 1.482811 1.307166 1.234531 1.357613 1.219652 1.127494 1.457551 1.177742 1.173487 1.270650 1.228250 1.181071 1.175121 1.272170 1.500644 1.442299 1.293869 1.502312 1.373835 1.239676 1.244478 1.596753 1.267349 1.278854 1.199353 1.467385 1.486634 1.327729 1.483866 1.527169 1.433090 1.695276 1.498200 1.826333 1.637564 2.021196 1.378255 1.714536 1.669644 1.885878 1.774189 1.997321 2.189713 1.997793 2.101886 1.759130 1.794167 2.190794 2.038899 1.959240 2.684491 1.872932 2.147496 2.076079 1.880917 2.097513 1.853827 1.946277 2.000978 3.291511 2.533459 2.010678 2.224039 2.653524 2.055904 2.289930 2.157511 2.415804 2.478546 3.149485 2.932160 3.020738 3.002276 3.022259 2.957391 3.097119 3.065662 2.870468 3.009871 2.574824 2.617615 2.668184 2.652583 2.655710 2.627621 2.689228 2.663842 2.975892 3.083900 2.811685 2.829770 2.974191 2.935495 2.858976 3.140939 4.645557 57.412487 57.416178 57.417330 57.409442 57.404667 57.405644 57.389358 57.380313 57.387855 57.394849 57.394983 57.393579 105.849272 5.373696116814D+02 PT1072S Mon Mar 5 10:04:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85944 0.94930 0.90538 1.09942 1.33189 0.99998 0.39645 0.53598 0.22265 1.17429 0.81404 0.72080 0.58835 0.86902 0.86349 0.90028 0.02241 0.04918 0.14164 1.17435 0.81364 0.74742 0.49666 0.92592 0.90601 0.76992 -0.04355 0.00234 0.21150 1.17434 0.81413 0.72642 0.64220 0.84158 0.89908 0.90903 0.09683 0.19384 0.24486 1.17430 0.81423 0.72265 0.64487 0.85723 0.90024 0.89758 0.07810 0.19417 0.17855 1.17445 0.81399 0.73824 0.58634 0.78980 0.88061 0.87096 0.08872 0.08178 0.17800 1.17437 0.81380 0.75297 0.40847 0.91363 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-0.432439 -0.403588 -0.224188 0.232228 0.211397 0.230558 0.200214 0.215196 0.244658 0.211769 0.206550 0.220436 0.222856 0.260490 0.232147 0.223196 0.327711 0.00000 -1.02845308e+00 3.20296249e-02 -2.69678854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6141 0.0814 -0.6855 2.7037 -82.5657 -73.5894 -75.6715 -3.2761 -0.9601 1.5945 -5.2902 3.6861 1.6040 -3.2761 -0.9601 1.5945 -40.2953 -21.8248 -2.8020 -0.5015 -23.3319 -3.9269 11.5933 7.8617 0.8880 0.3635 -1810.0593 -1179.0754 -151.2849 -60.5594 -7.7129 -5.3692 17.7888 -16.6217 -2.5164 -484.9515 -271.0015 -248.3097 3.4136 4.2359 14.0272 0 -540.1805474 5.12E-9 4.154E-5 -3.9331105,2.7405538,1.1925567,-2.4356677,-0.7138271,1.1854537 C01 [X(C12H14O1)] -1.0284531 0.0320296 -0.2696789 @ 0.000022345 -0.000050411 0.000015823 0.000101908 -0.000019080 0.000009997 0.000134745 0.000014392 -0.000009709 -0.000155385 -0.000020547 -0.000043758 -0.000000130 0.000039061 -0.000039120 0.000095285 -0.000000940 0.000073291 -0.000139597 0.000084159 -0.000033069 -0.000047862 0.000023023 0.000037581 -0.000018445 -0.000084972 0.000010446 -0.000040539 -0.000022274 -0.000010598 0.000015218 -0.000059250 0.000014008 -0.000047137 0.000056565 0.000004865 0.000058799 0.000019337 0.000013878 -0.000035081 -0.000003399 -0.000006579 0.000033495 0.000019770 0.000001559 0.000001888 -0.000002227 0.000014138 -0.000013323 -0.000010230 0.000003493 -0.000001889 -0.000004169 0.000009127 -0.000003750 0.000009693 -0.000017466 0.000009794 -0.000016915 -0.000013025 0.000013875 -0.000006339 -0.000009739 0.000011404 0.000005260 0.000000747 0.000017944 -0.000000252 0.000007635 -0.000002354 -0.000005267 -0.000012687 -0.000000683 -0.000002046 0.000003182 0.000008661 0.000006312 0.000008144 -0.000019186 0.000030746 -0.000032164 160.12779999999998 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000265258 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15837.inp" -scrdir="/scratch/" chk=000265258-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000044 0.008618 0.001674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.179017e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.4855836238 158 368 158 47 47 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778584 0.000000 3.619660 1.519367 0.000000 2.552291 1.559674 2.390415 0.000000 5.018198 1.542588 2.505094 2.689501 0.000000 1.471314 2.476585 2.400786 1.568485 3.887660 0.000000 2.520579 2.422761 1.411512 2.422793 3.697481 1.529031 0.000000 6.116862 2.512242 2.851334 3.981396 1.555568 4.871319 4.255112 0.000000 4.840384 2.606722 1.407180 3.723629 2.940310 3.747091 2.471358 2.576299 0.000000 6.046416 3.048882 2.533165 4.432355 2.597694 4.897464 3.848489 1.555900 1.526753 0.000000 3.142040 3.753045 2.445770 3.789449 4.887665 2.663797 1.407683 5.192676 2.880619 4.401373 0.000000 5.174587 3.858636 2.410500 4.715125 4.331359 4.317586 2.812409 3.922270 1.420348 2.596661 2.470061 0.000000 4.487513 4.297163 2.787796 4.742043 5.125750 3.901644 2.423897 5.037309 2.468844 3.889166 1.420242 1.416807 0.000000 4.321425 1.112640 2.155570 2.177831 2.157226 2.899716 2.951065 2.765702 3.130931 3.481751 4.236437 4.350991 4.784326 0.000000 2.642949 2.196191 2.848243 1.109314 2.817260 2.188313 2.887550 4.228147 4.002169 4.613910 4.105040 4.940223 4.986671 3.075782 0.000000 3.035533 2.243005 3.356679 1.103028 3.210146 2.233242 3.373650 4.563911 4.688909 5.268070 4.733005 5.736292 5.753923 2.443361 1.790958 0.000000 4.951297 2.184451 2.816976 2.897096 1.109163 4.073909 3.861249 2.198276 3.141611 2.834657 4.942992 4.391188 5.147767 3.081924 2.589278 3.550624 0.000000 5.562725 2.200515 3.475518 3.056151 1.106566 4.464828 4.565151 2.194808 4.009889 3.546154 5.844181 5.414635 6.182120 2.474752 3.198636 3.206766 1.785762 0.000000 2.025519 2.997849 3.044233 2.219802 4.511119 1.105593 2.197569 5.404933 4.374250 5.520854 3.158048 4.911766 4.425158 3.016122 3.073759 2.451191 4.897742 4.960696 0.000000 7.056127 3.482718 3.901419 4.852310 2.199529 5.873052 5.297193 1.106431 3.498520 2.185253 6.203877 4.750936 5.957229 3.741277 4.954534 5.360910 2.573983 2.496062 6.443931 0.000000 6.419720 2.709613 3.147026 4.241391 2.172338 5.047246 4.493422 1.108900 2.991894 2.188010 5.452843 4.288513 5.344783 2.495503 4.734053 4.667234 3.096720 2.526269 5.362799 1.776873 0.000000 6.397140 3.704104 3.176525 4.908632 3.008738 5.425214 4.376558 2.186760 2.148952 1.110023 4.815169 2.914447 4.202912 4.340852 4.842604 5.800855 2.838221 3.942604 6.193967 2.406943 3.076790 0.000000 6.932462 3.922008 3.336755 5.375020 3.529924 5.728247 4.583155 2.192283 2.177944 1.107889 4.963018 2.866124 4.239494 4.124463 5.659557 6.164289 3.888623 4.361857 6.232398 2.603242 2.421870 1.769200 0.000000 3.002201 4.606370 3.444206 4.344273 5.831114 2.967761 2.184017 6.248948 3.975773 5.494992 1.095493 3.464912 2.195454 5.047117 4.628414 5.187148 5.849572 6.734311 3.302265 7.266265 6.485504 5.875687 6.048247 0.000000 6.240364 4.775025 3.412240 5.739734 5.014537 5.412581 3.909589 4.332874 2.182753 2.825744 3.456342 1.097658 2.176829 5.233709 5.910493 6.758145 5.030931 6.088448 6.000237 4.989343 4.713549 2.943172 2.768401 4.361705 0.000000 5.224807 5.392816 3.883881 5.779876 6.195092 4.824866 3.420431 6.028180 3.454164 4.767673 2.180848 2.175004 1.096220 5.856797 5.983736 6.784515 6.169952 7.262192 5.288483 6.901008 6.329588 4.983483 4.980040 2.525862 2.492546 0.000000 0.992046 3.908730 3.632739 2.771923 4.935208 2.013257 2.650789 6.036626 4.702344 5.860655 3.141303 4.977345 4.337362 4.660104 2.485557 3.438855 4.656112 5.556235 2.857331 6.903839 6.502332 6.042963 6.804525 3.074249 5.986641 5.042205 0.000000 C12H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,13,10,12,5,11,4,9,2,7,6,3,1/CRV:2.3,4.3,6.3,8.3,10.3,12.3/rA:27OCC3CCCC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3s6;s5;s3;s8s9;s7;s9;s11s12;s2;s4;s4;s5;s5;s6;s8;s8;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1381192 0.8124147 0.4965329 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= 5671 NPrTT= 28756 LenC2= 5439 LenP2D= 19117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.953433710909 -540.025260536814 -0.071826825905 -540.171190082925 -0.145929546112 -540.175930811828 -0.004740728903 -540.180307040322 -0.004376228494 -540.180466629245 -0.000159588923 -540.180498808147 -0.000032178902 -540.180501164195 -0.000002356049 -540.180541944471 -0.000040780276 -540.180542111671 -0.000000167200 -540.180542114972 -0.000000003301 -540.180542167004 -0.000000052032 -540.180542170491 -0.000000003487 -540.180542170582 -0.000000000091 -540.180542170583 -0.000000000001 -540.180542170590 -0.000000000007 -540.180542171 16 5.373696236229e+02 -2.825432904075e+03 9.633971546575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.35D+02 7.45D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 6.14D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.15D-01 4.53D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 4.45D-05 4.69D-04. 46 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 7.72D-09 1.51D-05. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 8.72D-13 8.46D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 8.23D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.907 1.193 141.948 -2.234 4.717 80.448 264.503 -2.048 250.108 -6.816 15.963 140.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.400S Mon Mar 5 10:09:50 2018 -18.75450 -9.95052 -9.90887 -9.90613 -9.90212 -9.90099 -9.90066 -9.90022 -9.89988 -9.89865 -9.89772 -9.89568 -9.89563 -0.92217 -0.79572 -0.73778 -0.72758 -0.66795 -0.65275 -0.63801 -0.58287 -0.54903 -0.53545 -0.52259 -0.49325 -0.45224 -0.43190 -0.41785 -0.40785 -0.40214 -0.38383 -0.38004 -0.36582 -0.34702 -0.34073 -0.33131 -0.32951 -0.31794 -0.31564 -0.29057 -0.28846 -0.27899 -0.26872 -0.26685 -0.22050 -0.20925 -0.20657 -0.03750 -0.02950 0.05459 0.08473 0.08686 0.09706 0.10288 0.10830 0.11360 0.11811 0.13673 0.14133 0.14741 0.15794 0.15970 0.17371 0.17648 0.18263 0.18955 0.19617 0.20407 0.20731 0.21810 0.22430 0.22535 0.24378 0.24599 0.25629 0.26975 0.28034 0.29473 0.30561 0.30768 0.31362 0.32450 0.33140 0.33987 0.35088 0.36890 0.36932 0.37825 0.38022 0.38616 0.40273 0.41276 0.41515 0.42753 0.43483 0.45284 0.45441 0.46154 0.48227 0.48502 0.50832 0.51975 0.52956 0.54109 0.57554 0.58390 0.59973 0.61030 0.63353 0.64679 0.67596 0.70167 0.73204 0.75528 0.77264 0.78041 0.80511 0.83812 0.87539 0.89330 0.93246 0.94894 0.95422 0.97560 0.99114 1.01214 1.02522 1.04447 1.06783 1.08397 1.09533 1.12300 1.13615 1.15753 1.17165 1.18594 1.20537 1.24427 1.25781 1.30145 1.34215 1.44356 1.44680 1.52191 1.71920 22.31857 22.52993 22.57119 22.58274 22.61762 22.62788 22.66221 22.67251 22.70260 22.72330 22.73773 22.83081 41.51431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.432860 -0.143510 -0.004166 -0.542316 -0.461933 -0.202890 0.238439 -0.423669 0.326113 -0.532357 -0.432435 -0.403592 -0.224187 0.232218 0.211391 0.230556 0.200208 0.215193 0.244657 0.211765 0.206541 0.220435 0.222855 0.260492 0.232144 0.223198 0.327713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.105147 0.088707 -0.004166 -0.100369 -0.046532 0.041767 0.238439 -0.005363 0.326113 -0.089067 -0.171944 -0.171449 -0.000990 0.00000 -1.02680082e+00 -4.37676384e-02 2.74257353e-01 1.46907409e+02 1.19297795e+00 1.41947933e+02 -2.23403423e+00 4.71692382e+00 8.04476145e+01 -5.0782 0.0007 0.0008 0.0011 1.1750 9.4835 89.5072 110.3750 156.2802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.5034 110.3590 156.2785 208.2972 249.2616 263.1878 340.9003 349.0368 400.1453 429.8019 440.5740 484.9322 492.6861 516.3125 569.8711 585.6288 599.8749 660.1890 745.7930 779.1412 787.5501 831.5904 863.4011 876.7926 912.4573 919.1903 945.3551 956.1772 978.1572 1009.1602 1028.0236 1050.8446 1061.1277 1068.5782 1102.4936 1120.8750 1150.6194 1168.0245 1183.2872 1187.4925 1211.7159 1224.6713 1238.1645 1248.6976 1273.2611 1280.8684 1282.8732 1321.9126 1332.4628 1333.8613 1346.6543 1364.4235 1394.5017 1442.6108 1453.8373 1459.2113 1468.5844 1470.2004 1471.6048 1608.1426 1619.6733 2933.2498 2962.2004 2975.8751 2977.3767 2985.0099 3015.3687 3021.2814 3039.0424 3045.5861 3078.4469 3112.4686 3133.1333 3154.0168 3541.0306 3.7864 2.3946 3.5057 2.8633 3.4331 1.8516 1.3291 3.1550 3.0423 3.1864 3.5839 4.2560 3.7842 3.4923 3.0530 2.7271 3.4495 3.0164 3.4418 1.5117 2.8700 1.9571 2.2814 2.0497 1.7702 1.8871 1.7115 2.9804 1.3437 2.8943 2.5207 3.4466 1.9665 1.9487 1.7833 1.3622 1.3981 1.3555 1.4695 1.6602 1.4220 1.5001 1.5913 1.3343 1.7998 1.4287 1.2702 1.4406 1.5844 1.5571 1.4453 1.2018 7.0275 2.1930 1.2190 1.2575 1.1873 1.3475 1.5283 7.7157 7.9865 1.0818 1.0626 1.0642 1.0622 1.0650 1.0951 1.0842 1.0986 1.1037 1.0994 1.0871 1.0906 1.0982 1.0657 0.0179 0.0172 0.0504 0.0732 0.1257 0.0756 0.0910 0.2265 0.2870 0.3468 0.4099 0.5897 0.5412 0.5485 0.5842 0.5511 0.7314 0.7746 1.1279 0.5407 1.0488 0.7974 1.0020 0.9284 0.8683 0.9394 0.9012 1.6054 0.7575 1.7366 1.5695 2.2424 1.3046 1.3110 1.2771 1.0083 1.0906 1.0895 1.2123 1.3793 1.2301 1.3256 1.4374 1.2258 1.7192 1.3811 1.2317 1.4832 1.6574 1.6323 1.5442 1.3182 8.0517 2.6890 1.5181 1.5776 1.5087 1.7161 1.9500 11.7564 12.3441 5.4840 5.4937 5.5529 5.5480 5.5909 5.8666 5.8308 5.9780 6.0319 6.1388 6.2047 6.3080 6.4364 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