Gaussian 09 GINC-KIMIK2077 CBGUSER 000081046 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8821.inp" -scrdir="/scratch/" chk=000081046.chk nprocshared=4 mem=3GB #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 000081046 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 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 3 4 4 4 5 5 5 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 6 8 9 17 7 6 7 9 7 8 11 10 13 12 14 18 15 19 14 20 16 21 22 16 23 24 25 26 27 1.3733 1.3733 1.3622 1.4263 1.2222 1.3946 1.4708 1.3975 1.4709 1.3946 1.3974 1.3965 1.3963 1.3949 1.3956 1.0867 1.3951 1.0862 1.395 1.087 1.3953 1.0868 1.0861 1.3951 1.0862 1.0862 1.0947 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 6 7 7 7 8 1 1 4 3 3 4 1 1 5 2 2 4 6 6 14 5 5 15 9 9 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 17 7 9 9 8 11 11 4 10 10 4 5 5 5 13 13 4 12 12 14 18 18 15 19 19 14 20 20 16 21 21 12 22 22 16 23 23 15 24 24 25 26 27 26 27 27 118.264 117.0308 118.6993 120.533 120.7677 118.7057 120.7556 120.5387 123.8604 116.4839 119.6557 122.7893 120.5951 116.6155 123.8551 116.4914 119.6535 122.6231 117.831 119.5459 120.012 120.4791 119.5089 119.5399 121.4255 119.0346 120.1428 120.4276 119.4296 120.0194 120.4697 119.511 120.1106 119.9348 119.9546 120.1306 119.9478 119.9217 120.118 119.9425 119.9396 111.5322 109.8756 108.2692 109.7544 108.7058 108.6374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 17 17 9 9 9 7 7 9 9 6 6 9 9 6 6 7 7 8 8 11 11 7 7 11 11 7 7 8 8 1 1 4 4 1 1 5 5 2 2 4 4 6 6 18 18 5 5 19 19 9 9 20 20 8 8 21 21 11 11 23 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 8 8 9 9 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 4 10 5 13 4 12 25 26 27 1 10 1 10 3 5 3 5 2 12 2 12 3 4 3 4 1 13 1 13 15 19 15 19 14 18 14 18 16 21 16 21 14 20 14 20 12 22 12 22 16 23 16 23 10 22 10 22 15 24 15 24 13 24 13 24 -0.0026 -179.9892 -0.0048 -179.9985 -89.9964 89.9336 48.7769 -73.161 168.3362 0.0328 -179.981 -179.9982 -0.0119 -179.9637 -0.0532 0.0673 179.9778 179.9354 0.0065 -0.0962 179.9749 179.9592 0.0466 -0.0654 -179.978 -0.0186 179.9749 -179.994 -0.0005 -179.9716 0.0252 0.0033 -179.9999 -179.9975 -0.0099 0.0153 -179.9971 179.9886 0.0011 -0.0054 -179.9929 -179.9367 0.1165 -0.0044 -179.9512 -0.0133 179.986 179.999 -0.0017 -0.0003 179.9981 -179.9971 0.0013 0.0078 -179.9915 179.9552 -0.0441 0.0084 -179.9994 179.9961 -0.0117 -0.0056 -179.9978 179.996 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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= 7503 NPrTT= 39168 LenC2= 6872 LenP2D= 23360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00460 0.01390 0.01776 0.01796 0.01932 0.02040 0.02128 0.02134 0.02138 0.02141 0.02144 0.02145 0.02150 0.02152 0.02153 0.02154 0.02162 0.02163 0.02816 0.03685 0.04467 0.09773 0.10859 0.14225 0.15283 0.15846 0.15987 0.15995 0.16003 0.16003 0.16008 0.16242 0.16640 0.21146 0.21952 0.22268 0.22665 0.23507 0.23645 0.24596 0.24642 0.24707 0.24970 0.25266 0.33140 0.34235 0.34487 0.34525 0.34824 0.35167 0.35177 0.35191 0.35231 0.35256 0.35260 0.35557 0.36755 0.39033 0.40903 0.42095 0.42142 0.43143 0.45180 0.45694 0.46180 0.46287 0.46328 0.46700 0.46799 0.49809 0.49860 0.51196 0.83590 0.89611 RFO step: Lambda= 0.00000000D+00. 1 2 0.00007741 0.00000001 0.00000006 0.00000006 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 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 2.66214 2.64709 2.62838 2.79345 2.41171 2.71504 2.80700 2.72996 2.81250 2.67709 2.68505 2.65750 2.66801 2.67471 2.66149 2.06486 2.65425 2.06876 2.66247 2.06606 2.65865 2.06675 2.06884 2.68833 2.06854 2.06978 2.07813 2.09051 2.08138 2.08709 2.11940 2.07171 2.02432 2.18030 2.11496 2.10512 2.06306 2.13680 1.99099 2.15530 2.16589 2.09811 2.01850 2.11766 2.03495 2.13022 2.20415 1.97796 2.10096 2.06759 2.07891 2.13665 2.10563 2.04923 2.12833 2.10993 2.05106 2.12156 2.07062 2.08300 2.12956 2.10291 2.09077 2.08897 2.09281 2.09804 2.09234 2.10396 2.08550 2.09371 1.91586 1.92998 1.82446 1.91725 1.95199 1.92273 -0.03890 3.08794 -0.07095 3.09834 -0.73575 2.42230 1.58202 -0.53608 -2.60494 0.18486 -2.94058 -3.07604 0.08170 2.88932 -0.21236 -0.12141 3.06010 3.04788 -0.11123 -0.22139 2.90269 -2.99107 0.11228 0.14068 -3.03916 0.02939 -3.14142 -3.10259 0.00978 3.13753 -0.00563 -0.01362 3.12641 -3.12931 0.00323 -0.00265 3.12989 3.11371 -0.02275 0.00002 -3.13644 -3.09147 0.01263 0.06549 -3.11360 -0.04969 3.12708 3.10127 -0.00515 0.00778 -3.13564 -3.13218 0.00759 0.01855 3.12500 -3.08401 0.02244 -0.00621 3.14023 3.13010 -0.00664 0.00238 3.13910 -3.13740 -0.00067 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 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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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00009 -0.00007 -0.00012 -0.00014 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00003 -0.00006 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00006 0.00005 -0.00004 -0.00004 -0.00018 -0.00019 -0.00018 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 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 0.00000 2.66213 2.64708 2.62836 2.79344 2.41171 2.71505 2.80699 2.72996 2.81250 2.67709 2.68504 2.65750 2.66801 2.67471 2.66148 2.06486 2.65425 2.06876 2.66247 2.06606 2.65865 2.06675 2.06884 2.68833 2.06854 2.06978 2.07812 2.09051 2.08138 2.08709 2.11942 2.07172 2.02432 2.18030 2.11496 2.10513 2.06306 2.13679 1.99099 2.15530 2.16589 2.09810 2.01851 2.11766 2.03495 2.13022 2.20416 1.97796 2.10095 2.06759 2.07890 2.13665 2.10563 2.04923 2.12833 2.10994 2.05105 2.12157 2.07061 2.08300 2.12956 2.10291 2.09077 2.08897 2.09281 2.09804 2.09234 2.10396 2.08550 2.09371 1.91586 1.92997 1.82445 1.91726 1.95199 1.92273 -0.03894 3.08790 -0.07089 3.09839 -0.73579 2.42226 1.58184 -0.53627 -2.60512 0.18485 -2.94060 -3.07604 0.08169 2.88936 -0.21231 -0.12138 3.06013 3.04787 -0.11123 -0.22139 2.90269 -2.99110 0.11225 0.14064 -3.03920 0.02937 -3.14143 -3.10260 0.00978 3.13754 -0.00562 -0.01362 3.12641 -3.12930 0.00323 -0.00264 3.12990 3.11372 -0.02274 0.00003 -3.13644 -3.09146 0.01263 0.06550 -3.11359 -0.04970 3.12708 3.10127 -0.00514 0.00778 -3.13564 -3.13218 0.00759 0.01855 3.12499 -3.08401 0.02243 -0.00621 3.14023 3.13010 -0.00664 0.00238 3.13910 -3.13740 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000562 0.000077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.104291e-10 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 3 4 4 4 5 5 5 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 6 8 9 17 7 6 7 9 7 8 11 10 13 12 14 18 15 19 14 20 16 21 22 16 23 24 25 26 27 1.4087 1.4008 1.3909 1.4782 1.2762 1.4367 1.4854 1.4446 1.4883 1.4167 1.4209 1.4063 1.4119 1.4154 1.4084 1.0927 1.4046 1.0947 1.4089 1.0933 1.4069 1.0937 1.0948 1.4226 1.0946 1.0953 1.0997 1.1063 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 6 6 7 7 7 8 1 1 4 3 3 4 1 1 5 2 2 4 6 6 14 5 5 15 9 9 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 17 7 9 9 8 11 11 4 10 10 4 5 5 5 13 13 4 12 12 14 18 18 15 19 19 14 20 20 16 21 21 12 22 22 16 23 23 15 24 24 25 26 27 26 27 27 119.5814 121.4327 118.7004 115.9851 124.9219 121.1782 120.6147 118.2047 122.4294 114.0751 123.4898 124.0961 120.2131 115.6514 121.3332 116.5941 122.0528 126.2884 113.3289 120.376 118.4644 119.1126 122.4209 120.6436 117.4123 121.9441 120.8902 117.5172 121.5567 118.6375 119.3469 122.0149 120.4877 119.7924 119.6894 119.9089 120.2087 119.8823 120.548 119.4906 119.9608 109.7708 110.5796 104.5339 109.8502 111.8406 110.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 17 17 9 9 9 7 7 9 9 6 6 9 9 6 6 7 7 8 8 11 11 7 7 11 11 7 7 8 8 1 1 4 4 1 1 5 5 2 2 4 4 6 6 18 18 5 5 19 19 9 9 20 20 8 8 21 21 11 11 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 8 8 9 9 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 4 10 5 13 4 12 25 26 27 1 10 1 10 3 5 3 5 2 12 2 12 3 4 3 4 1 13 1 13 15 19 15 19 14 18 14 18 16 21 16 21 14 20 14 20 12 22 12 22 16 23 16 23 10 22 10 22 15 24 15 24 13 24 13 -2.2286 176.926 -4.065 177.5217 -42.1551 138.7875 90.6432 -30.7152 -149.2519 10.5916 -168.4829 -176.2443 4.6812 165.5457 -12.1674 -6.9564 175.3305 174.6304 -6.3729 -12.685 166.3117 -171.3755 6.4331 8.0606 -174.1308 1.6839 -179.9901 -177.7654 0.5606 179.7671 -0.3225 -0.7804 179.1301 -179.2964 0.1851 -0.152 179.3294 178.4024 -1.3036 0.0014 -179.7046 -177.1282 0.7234 3.7525 -178.3959 -2.8471 179.1685 177.6896 -0.2948 0.4457 -179.6588 -179.4607 0.4348 1.0631 179.0496 -176.7009 1.2856 -0.3561 179.9217 179.3417 -0.3805 0.1363 179.8572 -179.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861257 0.000000 4.092018 2.634690 0.000000 2.442377 2.420951 2.367265 0.000000 2.442241 4.351253 2.342452 2.503014 0.000000 1.373312 3.685542 3.594333 1.394623 2.800968 0.000000 2.869998 2.886586 1.222179 1.470801 1.470868 2.465414 0.000000 1.373274 5.088815 3.579017 2.801121 1.394575 2.357536 2.465513 0.000000 3.705419 1.362206 2.852823 1.397454 3.797498 2.424477 2.493797 4.197840 0.000000 2.355114 4.157022 4.774942 2.412951 4.196295 1.396466 3.750053 3.612777 2.795549 0.000000 3.705322 5.279042 2.811468 3.797361 1.397417 4.197657 2.493674 2.424471 4.981055 5.592071 0.000000 4.165374 2.361277 4.244580 2.412710 4.914402 2.793858 3.766918 5.007078 1.394915 2.418014 6.198610 0.000000 2.355059 6.470978 4.751689 4.196317 2.412762 3.612720 3.749987 1.396328 5.592120 4.709166 2.795485 6.350817 0.000000 3.642728 3.643247 5.033433 2.784539 5.074062 2.418105 4.255186 4.774350 2.417852 1.395553 6.453810 1.394976 5.983238 0.000000 4.165356 6.619797 4.203986 4.914451 2.412751 5.007039 3.766968 2.793874 6.198775 6.350880 1.395083 7.323301 2.417946 7.388472 0.000000 3.642455 7.128313 4.999759 5.073931 2.784351 4.774089 4.255064 2.417842 6.453753 5.983030 2.417927 7.388247 1.395283 7.188257 1.395065 0.000000 5.590787 1.426317 3.048925 3.261583 4.899094 4.490383 3.501489 5.722749 2.378235 4.969410 5.678647 3.196355 7.059350 4.440470 7.022345 7.621829 0.000000 2.576782 5.243520 5.725281 3.402023 4.811891 2.161171 4.624888 3.946990 3.882248 1.086745 6.174027 3.399065 4.792738 2.150028 6.740806 6.154720 6.026023 0.000000 4.606704 5.182312 2.554183 4.189271 2.171535 4.874262 2.736779 3.416165 5.169359 6.262178 1.086243 6.492218 3.881587 6.956148 2.144094 3.395211 5.463255 6.957733 0.000000 5.251966 2.595209 4.929816 3.402413 5.896594 3.880833 4.650027 6.075079 2.159459 3.398872 7.128668 1.087022 7.428848 2.148888 8.309082 8.439439 3.261425 4.289335 7.323215 0.000000 2.576626 7.187292 5.706217 4.811871 3.401825 3.946869 4.624797 2.160979 6.173999 4.792614 3.882224 6.740669 1.086783 6.154842 3.399053 2.149840 7.811076 4.626867 4.968261 7.827572 0.000000 4.508024 4.513213 6.102157 3.870688 6.127711 3.401952 5.341317 5.729644 3.401316 2.154084 7.515160 2.153774 6.862788 1.086148 8.406295 8.123260 5.240654 2.472847 8.038707 2.471422 6.915938 0.000000 5.251335 7.418380 4.878441 5.892284 3.398512 6.072662 4.644576 3.880082 7.123691 7.426990 2.153850 8.304691 3.401351 8.436662 1.086211 2.153556 7.745824 7.826990 2.464540 9.261349 4.293276 9.465829 0.000000 4.507851 8.213004 6.067362 6.127658 3.870545 5.729484 5.341242 3.401772 7.515170 6.862668 3.401379 8.406151 2.153960 8.123359 2.153733 1.086195 8.694570 6.915914 4.288223 9.468345 2.472778 9.015869 2.478988 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0.000000 2.392947 6.716856 4.869208 4.280148 2.474502 3.691701 3.837102 1.411851 5.714045 4.751482 2.838030 6.443554 0.000000 3.661469 3.662111 5.179176 2.870604 5.126416 2.418512 4.339245 4.841105 2.456827 1.408398 6.534207 1.408921 6.045673 0.000000 4.206302 6.909285 4.263695 4.969032 2.454805 5.080695 3.817830 2.806648 6.329865 6.412661 1.404567 7.437012 2.457169 7.472083 0.000000 3.680666 7.398703 5.091591 5.144315 2.838156 4.850951 4.326460 2.424179 6.581023 6.032565 2.447296 7.490574 1.406896 7.259136 1.422605 0.000000 5.505940 1.478228 2.804723 3.141674 4.583820 4.484935 3.228669 5.524412 2.502823 5.202124 5.299816 3.627291 6.840981 4.845069 6.645411 7.313511 0.000000 2.534365 5.323395 5.822851 3.477244 4.799478 2.160277 4.667408 3.933675 3.942160 1.092675 6.173261 3.449874 4.761996 2.197194 6.737642 6.132919 6.263295 0.000000 4.606073 5.433712 2.513546 4.163117 2.156287 4.884217 2.700561 3.414722 5.242176 6.282598 1.094742 6.557482 3.932298 6.994650 2.190519 3.453624 4.986303 6.929840 0.000000 5.292404 2.490424 5.083540 3.455062 5.967431 3.886968 4.734987 6.166272 2.151415 3.444581 7.236900 1.093314 7.524853 2.189222 8.421451 8.543272 3.798331 4.370225 7.383365 0.000000 2.592390 7.383691 5.816415 4.877518 3.453702 3.998347 4.698961 2.168634 6.259231 4.794634 3.931374 6.789977 1.093676 6.173724 3.460609 2.192470 7.619010 4.555173 5.025334 7.882101 0.000000 4.531886 4.514522 6.251835 3.965278 6.184630 3.414387 5.431626 5.798387 3.443923 2.171252 7.598530 2.170614 6.922527 1.094783 8.491135 8.192532 5.742811 2.538327 8.081812 2.523504 6.929437 0.000000 5.300707 7.725012 4.931012 5.950797 3.447019 6.153749 4.697832 3.901256 7.264600 7.497705 2.172137 8.430188 3.444907 8.530358 1.094625 2.184877 7.336967 7.831637 2.534614 9.385294 4.364756 9.560574 0.000000 4.557515 8.488664 6.165184 6.208706 3.933434 5.816946 5.421739 3.418457 7.649106 6.917689 3.438312 8.513683 2.167062 8.198922 2.186265 1.095281 8.385797 6.897571 4.362438 9.578011 2.526026 9.088348 2.514962 0.000000 5.579914 2.119962 2.099173 3.307588 4.203352 4.729009 2.905267 5.349609 3.023310 5.652204 4.684120 4.317765 6.606546 5.471723 6.060932 6.896971 1.099697 6.697269 4.196782 4.601173 7.489402 6.441102 6.651997 7.962665 0.000000 5.123414 2.135086 3.069466 3.032210 4.329018 4.214825 3.177601 5.141173 2.662391 4.966432 5.075222 3.742718 6.391571 4.769973 6.323713 6.892193 1.106253 5.959970 4.896106 4.061277 7.123801 5.681568 7.043909 7.931159 1.805356 0.000000 6.549266 2.053160 3.803492 4.162870 5.680286 5.463373 4.322680 6.618275 3.297009 6.034201 6.344174 4.170692 7.932845 5.483105 7.690409 8.393631 1.101421 7.101066 5.953603 4.058935 8.698940 6.263136 8.336034 9.459855 1.823095 1.810236 0.000000 0.8786700 0.3713177 0.2675057 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= 185 185 185 185 185 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 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 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 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= 7503 NPrTT= 39168 LenC2= 6855 LenP2D= 23251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.886477007244 -763.817222880657 0.069254126587 -764.062804802067 -0.245581921409 -764.090144409253 -0.027339607186 -764.152626343208 -0.062481933955 -764.157214603716 -0.004588260508 -764.157862219642 -0.000647615926 -764.157920835939 -0.000058616296 -764.157926863024 -0.000006027086 -764.157810401367 0.000116461658 -764.157810324772 0.000000076595 -764.157810625609 -0.000000300837 -764.157810684347 -0.000000058738 -764.157810695662 -0.000000011315 -764.157810697345 -0.000000001683 -764.157810697415 -0.000000000071 -764.157810697446 -0.000000000031 -764.157810697 17 7.617252539618e+02 -4.066692129764e+03 1.399183766943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00480703e-01 9.23791537e-01 7.57755454e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002233153 0.013722236 0.001058565 0.006635070 -0.014414531 -0.025748889 0.010347894 -0.073484648 -0.004387754 -0.024907646 -0.016856442 0.001402581 0.017973638 -0.001270480 -0.001764291 0.022247242 0.014608041 -0.000752781 -0.010089100 0.039771861 0.003003432 -0.024549922 0.001757096 0.001034647 0.017344422 0.015020610 0.003989231 -0.000094175 0.018066340 0.001692147 -0.013057251 -0.005638088 0.000115694 0.013754349 0.001040276 -0.001114652 -0.009320525 0.014061257 0.001690104 -0.000955729 0.006040096 -0.000428603 -0.004271724 -0.015155031 -0.001080670 -0.004565961 0.009687396 0.001036266 0.001725507 -0.011007915 0.012248425 -0.004538017 0.003995319 0.000583092 0.007629406 -0.003762594 -0.000733867 0.003904322 -0.004763675 -0.000954587 0.002115050 0.005769770 0.000378090 0.003472324 0.004645217 0.000297129 -0.004521325 -0.004025939 -0.000189574 -0.005260418 0.003087922 0.000444681 -0.005987995 -0.000433032 0.005304019 0.007938610 0.003250251 0.006540245 -0.000734894 -0.003711313 -0.003662679 0.073484648 0.012962580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.178790959598 -764.178796060966 -0.000005101368 -764.178795664481 0.000000396484 -764.178796104968 -0.000000440487 -764.178796106996 -0.000000002027 -764.178796108907 -0.000000001911 -764.178796108999 -0.000000000092 -764.178796109036 -0.000000000038 -764.178796109 8 7.605128314095e+02 -4.029080447492e+03 1.381095919188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V V V V V V V V V V V V V -18.836491 -18.792046 -18.746032 -9.993546 -9.993088 -9.990752 -9.984936 -9.937975 -9.936987 -9.930993 -9.929340 -9.927656 -9.925202 -9.921729 -9.920338 -9.917627 -9.913084 -1.022558 -0.968384 -0.940419 -0.803323 -0.791076 -0.724898 -0.715763 -0.696789 -0.684142 -0.636539 -0.606069 -0.596785 -0.555643 -0.539893 -0.518247 -0.514308 -0.469805 -0.452245 -0.442002 -0.437710 -0.427755 -0.419783 -0.405310 -0.402381 -0.396802 -0.388749 -0.361146 -0.357972 -0.352052 -0.351105 -0.346779 -0.341450 -0.330290 -0.316376 -0.307335 -0.290250 -0.259202 -0.247049 -0.242272 -0.224449 -0.204646 -0.199017 -0.102390 -0.061254 -0.048324 -0.037290 0.004512 0.036448 0.055500 0.083719 0.090591 0.106302 0.121317 0.123895 0.126293 0.128244 0.129818 0.143560 0.149554 0.159964 0.173749 0.179057 0.185693 0.195386 0.199491 0.204255 0.207771 0.225579 0.228676 0.244535 0.248617 0.251726 0.260172 0.267079 0.272407 0.274372 0.288257 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85935 0.94552 0.90716 0.99294 1.19041 1.26341 0.16826 0.36042 0.45303 1.13229 0.85944 0.94131 0.89905 1.24133 1.00884 1.18591 0.42062 0.18493 0.39461 1.13252 0.85917 0.97088 0.87572 1.33273 1.04599 0.99253 0.45546 0.23245 0.36225 1.17426 0.81386 0.74064 0.47134 0.90284 0.89078 0.84124 -0.05351 -0.11365 0.28307 1.17429 0.81383 0.74874 0.45318 0.92088 0.90167 0.81119 -0.08510 -0.15252 0.24720 1.17445 0.81375 0.77273 0.36995 0.75819 0.95321 0.81568 0.00229 -0.05709 0.19595 1.17452 0.81373 0.77997 0.34417 0.92506 0.85604 0.72234 0.03100 0.07419 0.16845 1.17442 0.81376 0.77405 0.33796 0.85594 0.86520 0.81911 -0.04678 0.03485 0.18921 1.17448 0.81385 0.77326 0.35191 0.92034 0.80169 0.79305 -0.01339 -0.03389 0.18477 1.17430 0.81410 0.74595 0.55242 0.91177 0.93144 0.80102 0.04678 0.17070 0.24613 1.17440 0.81400 0.75518 0.56795 0.91360 0.95671 0.73610 0.03203 0.19346 0.21342 1.17434 0.81406 0.74939 0.56031 0.93805 0.90443 0.78769 0.17748 0.03277 0.24566 1.17433 0.81409 0.74994 0.54092 0.89952 0.94881 0.78465 0.03809 0.15552 0.24258 1.17443 0.81412 0.75784 0.53769 0.92731 0.93501 0.73784 0.02399 0.04332 0.23732 1.17439 0.81415 0.75270 0.53831 0.93112 0.91567 0.76505 0.08878 0.02836 0.24071 1.17444 0.81413 0.75845 0.54134 0.93986 0.91333 0.74152 0.12385 -0.03334 0.23465 1.17438 0.81431 0.75093 0.69547 0.96765 0.81756 0.84043 0.19462 0.12878 0.13669 0.51067 0.22262 0.50937 0.21100 0.51028 0.22907 0.51068 0.22613 0.51475 0.24767 0.51488 0.24884 0.51487 0.24856 0.50415 0.20635 0.51244 0.27787 0.51399 0.25712 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.272799 -0.268343 -0.259709 0.049131 0.166638 0.200893 0.110542 0.182279 0.233932 -0.394618 -0.356839 -0.384188 -0.348442 -0.188862 -0.249258 -0.208216 -0.520814 0.266704 0.279627 0.260657 0.263189 0.237580 0.236274 0.236567 0.289499 0.209686 0.228889 0.00000 -4.80272855e-01 7.38689162e-01 7.77988642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2207 1.8776 1.9774 2.9876 -81.1800 -92.1698 -101.3465 3.5003 2.3866 -5.1871 10.3854 -0.6043 -9.7810 3.5003 2.3866 -5.1871 -67.0615 15.6717 -8.9172 0.5697 12.5051 9.2753 -2.4499 -4.4566 9.3182 -14.7788 -3205.3779 -1400.4856 -174.2827 41.9224 9.1874 -7.7983 -4.3613 37.3616 25.2506 -729.3655 -685.0786 -294.9245 -16.0537 27.4096 -26.8028 0 -764.1787961 8.989E-9 3.972E-6 7.7212837,-0.4493171,-7.2719666,2.6023948,1.7743931,-3.8565157 C01 [X(C14H10O3)] -0.4802729 0.7386892 0.7779886 @ 0.000006690 -0.000000143 0.000001222 -0.000006499 0.000001038 0.000005845 -0.000002130 -0.000004061 -0.000000748 -0.000003730 -0.000002481 0.000000270 -0.000001765 0.000000405 -0.000000862 -0.000001628 0.000000618 0.000000243 0.000002215 0.000009541 0.000000860 0.000001192 0.000001595 -0.000003018 0.000002694 -0.000012066 0.000001009 0.000005880 -0.000002409 0.000002178 -0.000002263 0.000003508 -0.000003320 0.000001563 -0.000001016 0.000003617 0.000002663 0.000004782 -0.000003573 0.000003439 -0.000004518 0.000003150 -0.000000645 0.000006730 -0.000004430 0.000000367 0.000004712 -0.000004311 -0.000003393 -0.000004805 0.000001435 0.000004419 -0.000001830 0.000001933 -0.000002700 0.000003669 -0.000002782 0.000001189 -0.000006863 0.000004441 0.000002812 0.000004367 -0.000003225 0.000004812 -0.000005435 0.000004622 -0.000002307 0.000006945 -0.000005298 0.000001056 0.000007433 -0.000005630 -0.000004486 -0.000001141 0.000001930 -0.000004155 -0.000003533 0.000001380 -0.000005292 -0.000005043 0.000003061 216.1479999999999 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000081046 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9774.inp" -scrdir="/scratch/" chk=000081046-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081046 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 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 0 0 0 0 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| 0.000027 0.000009 0.016293 0.002973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741281e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.2928911832 190 448 190 59 59 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.003563 0.000000 4.183444 2.995897 0.000000 2.493906 2.529804 2.441424 0.000000 2.456208 4.586809 2.399047 2.517045 0.000000 1.408746 3.768605 3.693393 1.436740 2.834257 0.000000 2.916822 3.130320 1.276220 1.485403 1.488308 2.514040 0.000000 1.400777 5.316291 3.678397 2.871112 1.416658 2.427973 2.530820 0.000000 3.763398 1.390877 3.033550 1.444630 3.887505 2.443345 2.598116 4.309072 0.000000 2.361891 4.231615 4.905685 2.504319 4.232714 1.406288 3.824849 3.661438 2.850220 0.000000 3.731876 5.571116 2.861298 3.833582 1.420865 4.253931 2.527406 2.434839 5.106657 5.649459 0.000000 4.199534 2.344586 4.413472 2.481576 4.988864 2.794224 3.863758 5.096841 1.415395 2.445842 6.309413 0.000000 2.392947 6.716856 4.869208 4.280148 2.474503 3.691701 3.837101 1.411852 5.714045 4.751482 2.838030 6.443554 0.000000 3.661469 3.662111 5.179176 2.870604 5.126416 2.418512 4.339245 4.841105 2.456827 1.408398 6.534207 1.408921 6.045673 0.000000 4.206302 6.909285 4.263696 4.969032 2.454806 5.080696 3.817830 2.806648 6.329865 6.412661 1.404568 7.437013 2.457170 7.472084 0.000000 3.680666 7.398703 5.091591 5.144315 2.838157 4.850951 4.326459 2.424180 6.581023 6.032565 2.447296 7.490574 1.406896 7.259136 1.422605 0.000000 5.505941 1.478228 2.804723 3.141674 4.583820 4.484935 3.228670 5.524412 2.502823 5.202124 5.299816 3.627290 6.840981 4.845069 6.645412 7.313511 0.000000 2.534365 5.323395 5.822851 3.477245 4.799478 2.160278 4.667408 3.933675 3.942160 1.092675 6.173261 3.449874 4.761996 2.197194 6.737642 6.132920 6.263296 0.000000 4.606073 5.433712 2.513545 4.163116 2.156286 4.884217 2.700561 3.414722 5.242175 6.282597 1.094742 6.557482 3.932298 6.994650 2.190519 3.453625 4.986303 6.929840 0.000000 5.292404 2.490424 5.083540 3.455063 5.967431 3.886968 4.734988 6.166272 2.151416 3.444582 7.236900 1.093314 7.524854 2.189223 8.421452 8.543273 3.798331 4.370226 7.383365 0.000000 2.592390 7.383691 5.816415 4.877518 3.453702 3.998347 4.698960 2.168635 6.259230 4.794634 3.931374 6.789977 1.093676 6.173723 3.460610 2.192470 7.619010 4.555173 5.025334 7.882102 0.000000 4.531886 4.514522 6.251835 3.965278 6.184630 3.414387 5.431626 5.798387 3.443923 2.171253 7.598530 2.170613 6.922527 1.094783 8.491136 8.192533 5.742811 2.538327 8.081812 2.523503 6.929438 0.000000 5.300707 7.725012 4.931012 5.950797 3.447019 6.153749 4.697832 3.901256 7.264600 7.497704 2.172137 8.430188 3.444907 8.530358 1.094625 2.184876 7.336968 7.831637 2.534615 9.385295 4.364756 9.560574 0.000000 4.557516 8.488664 6.165185 6.208706 3.933434 5.816946 5.421739 3.418457 7.649106 6.917689 3.438313 8.513683 2.167062 8.198922 2.186265 1.095282 8.385798 6.897572 4.362439 9.578012 2.526025 9.088349 2.514962 0.000000 5.579915 2.119962 2.099173 3.307588 4.203352 4.729009 2.905268 5.349609 3.023310 5.652203 4.684120 4.317765 6.606546 5.471723 6.060933 6.896972 1.099697 6.697269 4.196782 4.601173 7.489403 6.441102 6.651997 7.962665 0.000000 5.123415 2.135087 3.069466 3.032211 4.329018 4.214826 3.177601 5.141173 2.662392 4.966433 5.075221 3.742718 6.391571 4.769974 6.323713 6.892194 1.106253 5.959971 4.896106 4.061278 7.123802 5.681569 7.043909 7.931159 1.805356 0.000000 6.549267 2.053160 3.803492 4.162871 5.680285 5.463373 4.322681 6.618275 3.297009 6.034201 6.344174 4.170692 7.932846 5.483105 7.690410 8.393631 1.101421 7.101066 5.953603 4.058935 8.698940 6.263136 8.336035 9.459856 1.823095 1.810236 0.000000 C14H10O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,14,11,13,12,10,5,8,9,6,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s4;s3s4s5;s1s5;s2s4;s6;s5;s9;s8;s10s12;s11;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8786700 0.3713177 0.2675057 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= 7503 NPrTT= 39168 LenC2= 6855 LenP2D= 23251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.922051510074 -763.984488430205 -0.062436920131 -764.031097731886 -0.046609301681 -763.651232586640 0.379865145246 -764.155526526017 -0.504293939378 -764.173242930324 -0.017716404307 -764.178656205276 -0.005413274951 -764.178858940752 -0.000202735476 -764.178887644345 -0.000028703593 -764.178892582789 -0.000004938444 -764.178800838500 0.000091744289 -764.178800963408 -0.000000124908 -764.178801036259 -0.000000072851 -764.178801108813 -0.000000072554 -764.178801115876 -0.000000007063 -764.178801116433 -0.000000000557 -764.178801116536 -0.000000000103 -764.178801116532 0.000000000004 -764.178801117 18 7.605127998802e+02 -4.029080349437e+03 1.381095857257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 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= 9.20D-15 1.19D-09 XBig12= 6.22D+02 1.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.88D+02 1.84D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.27D+00 1.08D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 5.23D-04 1.38D-03. 67 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.04D-07 2.24D-05. 11 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.25D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.80D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.015 6.341 186.247 -4.298 4.445 69.525 459.090 -12.304 454.605 -19.165 33.292 110.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.700S 2017-06-11T16:35:55.000+02:00 -18.83649 -18.79205 -18.74603 -9.99355 -9.99309 -9.99075 -9.98494 -9.93798 -9.93698 -9.93099 -9.92934 -9.92766 -9.92520 -9.92173 -9.92034 -9.91763 -9.91309 -1.02256 -0.96838 -0.94042 -0.80332 -0.79108 -0.72490 -0.71576 -0.69679 -0.68414 -0.63654 -0.60607 -0.59679 -0.55564 -0.53989 -0.51825 -0.51431 -0.46980 -0.45225 -0.44200 -0.43771 -0.42776 -0.41978 -0.40531 -0.40238 -0.39680 -0.38875 -0.36115 -0.35797 -0.35205 -0.35111 -0.34678 -0.34145 -0.33029 -0.31638 -0.30734 -0.29025 -0.25920 -0.24705 -0.24227 -0.22445 -0.20465 -0.19902 -0.10239 -0.06125 -0.04832 -0.03729 0.00451 0.03645 0.05550 0.08372 0.09059 0.10630 0.12132 0.12390 0.12629 0.12824 0.12982 0.14356 0.14955 0.15996 0.17375 0.17906 0.18569 0.19538 0.19950 0.20426 0.20776 0.22559 0.22867 0.24454 0.24862 0.25173 0.26018 0.26708 0.27241 0.27437 0.28826 0.29692 0.30595 0.31280 0.31876 0.32727 0.33629 0.33885 0.34710 0.35189 0.35557 0.35758 0.36391 0.37333 0.37552 0.38248 0.38830 0.38896 0.40219 0.40578 0.41612 0.41977 0.42802 0.45110 0.46364 0.46893 0.48465 0.49597 0.51002 0.52111 0.52724 0.54653 0.55347 0.59182 0.59369 0.60131 0.61163 0.62153 0.62538 0.66311 0.67308 0.67688 0.70493 0.75246 0.76249 0.81342 0.81714 0.82561 0.84661 0.86061 0.87215 0.89904 0.91438 0.92255 0.94420 0.95616 0.96052 0.97147 0.98835 1.00061 1.02211 1.05410 1.07178 1.09639 1.11305 1.12185 1.13546 1.15908 1.16170 1.17479 1.19137 1.21428 1.23121 1.27736 1.29943 1.44280 1.47436 1.67762 1.74438 1.78510 22.23114 22.41761 22.49961 22.51827 22.54190 22.55127 22.57404 22.59878 22.64387 22.66040 22.67725 22.70654 22.76170 22.76706 41.52199 41.55217 41.57418 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.272802 -0.268312 -0.259704 0.049087 0.166633 0.200894 0.110549 0.182297 0.233811 -0.394610 -0.356844 -0.384120 -0.348428 -0.188840 -0.249248 -0.208228 -0.520786 0.266701 0.279627 0.260662 0.263181 0.237576 0.236271 0.236573 0.289495 0.209683 0.228884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.272802 -0.268312 -0.259704 0.049087 0.166633 0.200894 0.110549 0.182297 0.233811 -0.127909 -0.077217 -0.123459 -0.085246 0.048736 -0.012977 0.028345 0.207276 0.00000 -4.95165203e-01 7.08154503e-01 7.96858636e-01 2.47015086e+02 6.34065059e+00 1.86247216e+02 -4.29766734e+00 4.44476519e+00 6.95249457e+01 -9.3572 -1.8866 -0.0004 -0.0003 0.0006 4.4624 49.7330 73.0699 112.1927 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 49.6943 73.0490 112.1905 133.8358 145.7894 193.0288 224.7317 245.5433 273.7952 299.5855 315.3940 356.6942 404.4201 428.4562 463.8370 488.8774 503.6685 520.8883 545.6645 583.8608 609.9745 639.4477 648.2345 665.0691 722.2144 755.4774 768.5049 791.7775 815.3907 830.6256 880.3855 889.4504 904.8278 913.3485 971.0887 977.7348 998.1800 1016.8484 1029.9696 1068.2274 1096.3853 1109.1156 1146.5340 1157.0999 1164.3335 1172.4070 1201.3208 1223.2358 1244.1514 1254.1605 1306.5891 1374.9848 1401.4985 1411.8304 1414.6425 1445.5922 1447.8263 1457.9155 1463.2015 1480.6341 1545.1942 1565.4498 1593.0415 1606.6096 1625.6566 2984.3189 3097.1711 3130.4596 3139.8233 3148.9088 3153.4729 3167.1457 3174.8465 3177.1260 3184.8273 5.2914 4.5562 2.1745 3.4788 1.8768 5.1297 4.3879 3.7143 6.5560 4.2755 6.6211 6.0446 6.5272 3.6010 5.5275 5.7083 4.9853 3.7661 8.3834 7.5991 4.7692 6.3260 6.9691 3.7923 3.1560 5.6375 1.4792 1.7081 3.1376 6.8426 1.4823 1.4259 6.7090 8.6758 1.3669 1.3241 1.3312 3.6252 2.4844 1.9086 2.2253 1.2314 1.4437 1.6283 1.1553 1.3467 2.3234 3.1519 3.1690 2.0621 2.7233 7.4063 7.8702 1.8099 2.3713 1.1917 2.8367 1.6902 2.5885 1.0817 7.0401 6.8614 7.8769 7.2589 7.5427 1.0321 1.1000 1.1049 1.0862 1.0878 1.0901 1.0954 1.0924 1.0999 1.0989 0.0077 0.0143 0.0161 0.0367 0.0235 0.1126 0.1306 0.1319 0.2896 0.2261 0.3881 0.4531 0.6290 0.3895 0.7007 0.8038 0.7451 0.6020 1.4707 1.5263 1.0455 1.5240 1.7254 0.9883 0.9699 1.8957 0.5147 0.6309 1.2291 2.7815 0.6769 0.6647 3.2362 4.2642 0.7595 0.7458 0.7815 2.2085 1.5528 1.2832 1.5760 0.8925 1.1181 1.2845 0.9227 1.0906 1.9756 2.7787 2.8902 1.9110 2.7392 8.2499 9.1080 2.1256 2.7960 1.4673 3.5034 2.1167 3.2652 1.3972 9.9036 9.9069 11.7777 11.0393 11.7445 5.4157 6.2166 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