Gaussian 09 GINC-KIMIK2031 CBGUSER 000277672 EM64L-G09RevD.01 20-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 175.09290319999997 0 1 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17620.inp" -scrdir="/scratch/" chk=000277672.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 000277672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 6 13 20 13 6 8 9 7 13 14 15 10 16 11 17 12 18 12 19 1.3316 1.2099 1.3708 0.998 1.2088 1.4854 1.4044 1.4097 1.528 1.4931 1.114 1.1212 1.3957 1.0954 1.3937 1.0961 1.3986 1.0902 1.3993 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 2 2 5 6 6 6 13 13 14 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 8 9 9 5 7 7 13 14 15 14 15 15 10 16 16 11 17 17 12 18 18 12 19 19 10 11 11 4 7 7 112.777 123.2196 116.889 119.8715 122.2748 118.6371 119.0773 114.6182 109.1934 107.706 109.956 109.7621 105.1585 120.4353 120.7229 118.8403 120.7287 119.1356 120.1354 118.0639 120.6216 121.3136 117.7267 120.9074 121.3656 118.4272 118.4018 123.171 120.4501 110.3927 129.1453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 8 8 9 9 6 6 9 9 6 6 8 8 2 2 2 5 5 5 6 6 14 14 15 15 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 19 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 7 2 7 2 7 10 16 10 16 11 17 11 17 13 14 15 13 14 15 3 4 3 4 3 4 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 10 -1.1457 179.9984 160.0359 -18.7456 -18.3373 162.8812 -178.6648 1.8022 -0.338 -179.871 179.08 -0.7029 0.6494 -179.1334 131.5797 -104.5697 9.1201 -49.5942 74.2564 -172.0538 -86.0649 95.2069 150.492 -28.2362 35.2744 -143.4539 -0.1078 -179.7721 179.4339 -0.2304 -0.4921 179.7003 179.2885 -0.5191 -179.8233 0.2655 -0.1615 179.9273 -179.8775 0.0337 -0.0708 179.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3979 LenP2D= 14093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.48D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00272 0.01317 0.01792 0.02007 0.02069 0.02074 0.02106 0.02116 0.02121 0.02126 0.02139 0.02226 0.03545 0.04304 0.05638 0.06546 0.09958 0.13433 0.15431 0.15995 0.16002 0.16029 0.16059 0.19660 0.22018 0.22712 0.23398 0.24501 0.24973 0.25003 0.25129 0.25365 0.29153 0.31555 0.31865 0.32154 0.33460 0.34116 0.34226 0.34794 0.34853 0.40946 0.41779 0.44766 0.44973 0.45921 0.47107 0.47738 0.48302 0.50636 0.55168 0.89567 1.01505 RFO step: Lambda=-4.55418125D-07. 1 2 3 0.00140908 0.00000209 0.00000000 0.00000167 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65345 2.38435 2.63693 1.88249 2.36710 2.82747 2.68922 2.69249 2.93832 2.87296 2.08324 2.07887 2.66401 2.06756 2.65559 2.06830 2.65701 2.06628 2.66247 2.06653 1.91333 2.14593 2.05357 2.08367 2.12318 2.07563 2.08394 1.97887 1.92086 1.85581 1.88272 1.90309 1.92247 2.10114 2.10805 2.07361 2.10986 2.06378 2.10954 2.06516 2.12334 2.09468 2.05827 2.12931 2.09561 2.06818 2.06676 2.14825 2.13666 1.93769 2.20882 -0.02507 3.11296 -3.11110 0.06235 0.03616 -3.07358 -3.13198 0.03999 0.00386 -3.10736 3.12960 -0.00951 -0.00654 3.13753 1.88999 -2.28281 -0.20096 -1.28258 0.82780 2.90965 -1.48653 1.65133 2.66491 -0.48042 0.57725 -2.56808 0.00188 -3.13470 3.11369 -0.02288 0.00331 -3.13756 -3.14083 0.00149 3.13760 -0.00530 -0.00892 3.13135 -3.14019 0.00272 0.00069 -3.13959 0.00027 0.00002 0.00002 -0.00002 -0.00027 -0.00012 -0.00001 0.00000 -0.00011 -0.00015 0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00013 0.00010 0.00003 0.00010 0.00004 -0.00014 -0.00009 0.00003 0.00003 0.00001 0.00008 -0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00008 0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00006 0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 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 0.00052 0.00011 0.00003 -0.00001 -0.00028 -0.00055 0.00003 -0.00002 -0.00015 -0.00063 0.00021 0.00001 0.00007 0.00003 0.00004 0.00002 -0.00011 -0.00011 -0.00012 -0.00010 0.00000 -0.00043 0.00033 0.00010 0.00018 -0.00034 0.00013 0.00028 -0.00019 -0.00006 0.00004 0.00072 -0.00082 0.00009 -0.00029 0.00019 -0.00007 -0.00024 0.00031 -0.00043 0.00025 0.00018 -0.00025 0.00020 0.00005 -0.00022 -0.00033 0.00055 -0.00015 0.00008 0.00006 0.00010 0.00003 -0.00126 -0.00044 -0.00140 -0.00058 0.00016 0.00021 0.00031 0.00035 -0.00009 0.00007 -0.00023 -0.00006 0.00185 0.00196 0.00084 0.00106 0.00116 0.00005 -0.00300 -0.00307 -0.00296 -0.00304 -0.00242 -0.00249 -0.00017 -0.00011 -0.00022 -0.00016 0.00000 -0.00004 -0.00016 -0.00021 0.00012 -0.00007 0.00007 -0.00012 -0.00004 0.00015 0.00000 0.00019 0.00025 0.00000 0.00007 -0.00002 -0.00004 0.00013 0.00002 0.00004 -0.00009 0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00010 0.00003 -0.00003 -0.00001 0.00004 0.00013 -0.00017 -0.00022 0.00015 0.00019 0.00008 -0.00005 -0.00015 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00007 -0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00011 0.00007 0.00028 -0.00002 0.00084 0.00077 0.00111 0.00105 -0.00019 0.00012 -0.00047 -0.00016 0.00024 -0.00013 0.00050 0.00014 -0.00092 -0.00086 -0.00085 -0.00085 -0.00079 -0.00078 -0.00019 -0.00050 -0.00029 -0.00060 -0.00012 -0.00043 0.00015 0.00017 -0.00016 -0.00013 -0.00021 -0.00017 0.00017 0.00021 -0.00029 0.00016 -0.00032 0.00013 0.00032 -0.00013 0.00028 -0.00017 0.00078 0.00010 0.00010 -0.00003 -0.00032 -0.00042 0.00005 0.00002 -0.00023 -0.00057 0.00019 0.00003 0.00006 0.00002 0.00004 0.00002 -0.00012 -0.00010 -0.00013 -0.00008 -0.00010 -0.00040 0.00030 0.00010 0.00022 -0.00021 -0.00004 0.00006 -0.00005 0.00013 0.00013 0.00066 -0.00097 0.00009 -0.00031 0.00021 -0.00005 -0.00026 0.00032 -0.00045 0.00028 0.00017 -0.00028 0.00027 0.00001 -0.00024 -0.00037 0.00060 -0.00010 -0.00003 0.00013 0.00038 0.00001 -0.00042 0.00034 -0.00029 0.00047 -0.00003 0.00033 -0.00016 0.00019 0.00015 -0.00005 0.00027 0.00007 0.00093 0.00110 -0.00001 0.00021 0.00037 -0.00074 -0.00318 -0.00357 -0.00325 -0.00364 -0.00254 -0.00292 -0.00002 0.00006 -0.00038 -0.00030 -0.00020 -0.00021 0.00000 0.00000 -0.00017 0.00009 -0.00025 0.00001 0.00028 0.00002 0.00029 0.00003 2.65423 2.38446 2.63703 1.88246 2.36678 2.82704 2.68927 2.69251 2.93808 2.87239 2.08343 2.07890 2.66408 2.06758 2.65562 2.06832 2.65689 2.06618 2.66234 2.06645 1.91323 2.14553 2.05387 2.08377 2.12340 2.07543 2.08391 1.97893 1.92081 1.85594 1.88285 1.90376 1.92150 2.10123 2.10773 2.07383 2.10981 2.06352 2.10986 2.06471 2.12362 2.09485 2.05799 2.12958 2.09562 2.06794 2.06639 2.14885 2.13656 1.93766 2.20896 -0.02469 3.11297 -3.11151 0.06269 0.03587 -3.07311 -3.13200 0.04032 0.00370 -3.10716 3.12975 -0.00957 -0.00627 3.13760 1.89092 -2.28171 -0.20097 -1.28238 0.82817 2.90892 -1.48971 1.64776 2.66166 -0.48406 0.57471 -2.57101 0.00186 -3.13464 3.11331 -0.02318 0.00310 -3.13777 -3.14083 0.00148 3.13743 -0.00521 -0.00917 3.13137 -3.13991 0.00274 0.00098 -3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000059 0.005768 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.871401e-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 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 6 13 20 13 6 8 9 7 13 14 15 10 16 11 17 12 18 12 19 1.4041 1.2617 1.3954 0.9962 1.2526 1.4962 1.4231 1.4248 1.5549 1.5203 1.1024 1.1001 1.4097 1.0941 1.4053 1.0945 1.406 1.0934 1.4089 1.0936 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 2 2 5 6 6 6 13 13 14 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 8 9 9 5 7 7 13 14 15 14 15 15 10 16 16 11 17 17 12 18 18 12 19 19 10 11 11 4 7 7 109.6258 122.9529 117.6607 119.3856 121.6491 118.9251 119.4011 113.381 110.0571 106.3303 107.8719 109.0391 110.1496 120.3862 120.7821 118.8093 120.8861 118.2461 120.8676 118.3248 121.6583 120.0162 117.9303 122.0002 120.0694 118.498 118.4164 123.0856 122.4216 111.0217 126.5563 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 20 20 8 8 9 9 6 6 9 9 6 6 8 8 2 2 2 5 5 5 6 6 14 14 15 15 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 7 2 7 2 7 10 16 10 16 11 17 11 17 13 14 15 13 14 15 3 4 3 4 3 4 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 -1.4366 178.3595 -178.2527 3.5726 2.0717 -176.103 -179.449 2.2912 0.2212 -178.0386 179.3128 -0.5451 -0.3747 179.7674 108.2886 -130.7955 -11.5139 -73.4867 47.4293 166.7108 -85.1717 94.614 152.6882 -27.526 33.074 -147.1403 0.1075 -179.6049 178.4013 -1.3112 0.1894 -179.7689 -179.9565 0.0852 179.7715 -0.3039 -0.5112 179.4134 -179.9196 0.1557 0.0395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.09290319999997 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.269769 0.000000 7.248137 3.843007 0.000000 6.183639 4.489141 2.240485 0.000000 4.096746 2.364216 3.882367 3.472166 0.000000 5.580258 1.209852 3.183288 3.378297 1.485427 0.000000 6.511708 2.360218 2.352567 2.443225 2.597604 1.528031 0.000000 3.606062 3.619489 4.217450 3.012460 1.404362 2.542526 3.029310 0.000000 3.601629 2.802345 4.846777 4.720218 1.409740 2.467388 3.845178 2.435506 0.000000 2.345655 4.777718 5.362073 4.019913 2.430244 3.813011 4.417750 1.395717 2.813587 0.000000 2.345960 4.187687 5.872430 5.430410 2.436702 3.764152 5.018446 2.821423 1.393670 2.460763 0.000000 1.331575 4.966128 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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 1 F 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 O 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 1.13092 0.86136 1.02486 0.90429 1.17871 1.43091 1.33809 0.34556 0.48552 0.45912 1.13246 0.85920 0.97537 0.84338 1.30206 1.09625 1.00372 0.41093 0.23687 0.30776 1.13232 0.85942 0.95342 0.86898 1.17689 1.22308 1.06450 0.40522 0.44218 0.27136 1.13245 0.85922 0.97359 0.83142 1.11881 1.06806 1.22560 0.37109 0.25540 0.37637 1.17429 0.81388 0.75190 0.45075 0.88570 0.92430 0.82769 -0.01189 -0.29400 0.17221 1.17455 0.81379 0.79536 0.30794 0.90209 0.84629 0.75109 0.05453 0.08869 0.13697 1.17417 0.81410 0.72511 0.69976 0.92147 0.93054 0.87207 0.20402 0.16446 0.10658 1.17438 0.81395 0.75619 0.55800 0.90698 0.94707 0.76576 0.08182 0.08948 0.19111 1.17439 0.81400 0.75644 0.54740 0.88721 0.95745 0.76783 0.07844 0.15966 0.18536 1.17430 0.81411 0.74956 0.54041 0.90097 0.93411 0.81521 0.10866 0.15567 0.23065 1.17431 0.81412 0.74910 0.54784 0.91479 0.91988 0.81512 0.13117 0.11009 0.21967 1.17447 0.81394 0.78961 0.26963 0.73349 0.98316 0.80030 0.04599 -0.10665 0.15028 1.17457 0.81395 0.80994 0.20682 0.76308 0.81843 0.88927 0.11158 0.10712 0.10559 0.49893 0.24526 0.49461 0.22759 0.51101 0.21168 0.50969 0.21318 0.51055 0.22318 0.51096 0.22443 0.46911 0.14745 -0.5710 0.9507 0.7469 1.3371 -72.9170 -75.6962 -73.5188 -5.3793 -4.9208 -6.3493 1.1270 -1.6522 0.5252 -5.3793 -4.9208 -6.3493 -52.1797 -43.8763 5.1586 25.8779 -5.0669 5.7287 -23.5381 0.0756 -0.2294 5.8698 -2217.6015 -626.6919 -406.6053 36.1330 -252.0026 130.1237 -120.7292 -193.6916 -107.1085 -448.5606 -384.2869 -192.4684 -33.3965 -35.9075 14.8102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09290319999997 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.413942 0.000000 7.956420 3.649504 0.000000 6.649866 4.449225 2.321738 0.000000 4.200844 2.410787 4.215423 3.677409 0.000000 5.695738 1.261746 3.221673 3.405077 1.496230 0.000000 6.639937 2.430530 2.404265 2.479696 2.634506 1.554891 0.000000 3.695903 3.707077 4.537654 3.224505 1.423071 2.565198 3.038915 0.000000 3.689908 2.826298 5.339537 5.013897 1.424804 2.499623 3.920576 2.458662 0.000000 2.415059 4.868624 5.825840 4.331030 2.458051 3.848549 4.447999 1.409736 2.835399 0.000000 2.416517 4.231518 6.473749 5.797014 2.461810 3.804853 5.094381 2.844673 1.405277 2.474827 0.000000 1.404147 5.040062 6.644475 5.479877 2.796701 4.291749 5.267529 2.417685 2.411354 1.406030 1.408917 0.000000 6.938854 3.434904 1.395405 1.252616 3.313668 2.570061 1.520304 3.358904 4.624798 4.671648 5.656617 5.638602 0.000000 6.467596 3.202236 3.285075 2.650527 2.839138 2.192877 1.102402 2.864646 4.182553 4.197581 5.192165 5.159660 2.134315 0.000000 7.619662 2.484411 2.484157 3.277744 3.499387 2.142380 1.100090 4.093533 4.629023 5.497154 5.907719 6.230712 2.147717 1.805825 0.000000 4.572528 4.068081 4.083409 2.393316 2.194504 2.814959 2.682352 1.094103 3.457052 2.161242 3.938433 3.406532 2.760308 2.326460 3.769772 0.000000 4.590309 2.463199 5.513376 5.624839 2.168879 2.662009 4.210001 3.439978 1.094498 3.929567 2.179671 3.416263 5.024592 4.637516 4.695305 4.350166 0.000000 2.638666 5.850125 6.374040 4.565677 3.459319 4.751493 5.103487 2.191118 3.928419 1.093426 3.454714 2.170402 5.153432 4.715824 6.182353 2.511117 5.022736 0.000000 2.640858 4.905158 7.391668 6.848725 3.464205 4.689588 6.071393 3.937844 2.190753 3.454779 1.093560 2.173681 6.664591 6.213093 6.813932 5.031453 2.546347 4.339522 0.000000 8.302085 4.536487 0.996171 2.404659 4.865977 4.060818 3.276217 5.015232 5.970928 6.196519 6.997690 7.061276 1.968067 4.049605 3.451260 4.496612 6.209409 6.637140 7.914248 0.000000 1.5794599 0.4288645 0.3577194 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= 141 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3947 LenP2D= 13897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.86D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -671.606857314385 -671.541750770646 0.065106543739 -671.793198485112 -0.251447714466 -671.806622723344 -0.013424238232 -671.865168181938 -0.058545458594 -671.867929228557 -0.002761046619 -671.868697659753 -0.000768431196 -671.868732955010 -0.000035295257 -671.868743483933 -0.000010528923 -671.868709114089 0.000034369844 -671.868709211867 -0.000000097779 -671.868709237139 -0.000000025271 -671.868709300126 -0.000000062988 -671.868709312975 -0.000000012849 -671.868709313422 -0.000000000446 -671.868709313495 -0.000000000073 -671.868709313503 -0.000000000008 -671.868709314 17 6.696252307719e+02 -3.077111422238e+03 9.848513130508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24643281e-01 3.74032347e-01 2.93862417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.052237423 0.007716249 0.025193503 -0.012488583 -0.068837261 -0.036423783 -0.020169099 -0.022836878 0.010033285 0.029672219 0.059411143 0.023287032 -0.004476024 -0.005160340 -0.003001151 0.011175022 0.053522394 0.028246611 -0.016064542 0.007591438 -0.022560698 -0.006744787 0.012445478 -0.001879503 -0.000687232 -0.010941531 -0.002229425 -0.000144225 0.004904407 -0.000103765 -0.000510380 -0.005987373 -0.000898417 -0.033168608 -0.003506829 -0.015698546 -0.022293104 -0.030901531 -0.016095706 0.002119022 -0.001325266 0.006593893 0.010819696 0.001520584 0.006740174 0.001364708 -0.001260099 0.000422157 -0.000905492 0.001585237 -0.000334456 0.003056615 0.000806929 0.001202835 0.003356039 -0.000275294 0.001660527 0.003851333 0.001528544 -0.004154568 0.068837261 0.020014528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.880814375655 -671.884442868318 -0.003628492663 -671.884352381555 0.000090486762 -671.884478112873 -0.000125731317 -671.884479997822 -0.000001884949 -671.884483518438 -0.000003520616 -671.884564372329 -0.000080853892 -671.884564526015 -0.000000153686 -671.884564474962 0.000000051053 -671.884564615890 -0.000000140928 -671.884564624203 -0.000000008313 -671.884564624298 -0.000000000095 -671.884564624320 -0.000000000022 -671.884564624329 -0.000000000008 -671.884564624 14 6.688230092548e+02 -3.041182474010e+03 9.673761012778e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -24.292060 -18.829223 -18.786783 -18.774419 -10.061193 -10.014793 -10.014510 -9.942357 -9.940147 -9.938859 -9.938057 -9.937624 -9.937610 -1.121691 -1.036749 -0.971219 -0.956157 -0.812291 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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 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 1 F 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 O 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 1.13099 0.86131 1.02699 0.91608 1.13480 1.42224 1.35830 0.36092 0.49369 0.48725 1.13256 0.85912 0.97952 0.86354 1.28048 1.09335 0.98610 0.41671 0.23814 0.34778 1.13239 0.85935 0.95862 0.88180 1.11544 1.21481 1.11051 0.34595 0.44714 0.32446 1.13255 0.85916 0.97750 0.85198 1.16722 1.03867 1.16753 0.40531 0.27568 0.36191 1.17435 0.81392 0.75205 0.46822 0.88462 0.91474 0.81207 -0.05257 -0.26305 0.19425 1.17466 0.81381 0.79268 0.36393 0.89110 0.85589 0.70291 0.05217 0.05220 0.16926 1.17420 0.81411 0.72659 0.70592 0.92217 0.91879 0.87098 0.19421 0.14976 0.12401 1.17440 0.81397 0.75583 0.58074 0.91608 0.93734 0.75044 0.07850 0.09520 0.19543 1.17441 0.81402 0.75734 0.55382 0.89773 0.95318 0.74856 0.06199 0.15818 0.19881 1.17434 0.81412 0.75050 0.54794 0.90231 0.93091 0.80123 0.08514 0.14518 0.23938 1.17434 0.81413 0.75014 0.55687 0.92543 0.91299 0.79521 0.11419 0.10210 0.22348 1.17458 0.81395 0.78720 0.32314 0.70232 0.96770 0.80049 0.02788 -0.10183 0.16774 1.17469 0.81397 0.81076 0.23766 0.76547 0.79580 0.85710 0.09861 0.11125 0.12085 0.50483 0.24174 0.50231 0.21859 0.51029 0.20775 0.50851 0.20754 0.50844 0.22719 0.50854 0.22718 0.47207 0.14403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O O C C C C C C C C C H H H H H H H -0.192584 -0.197287 -0.390461 -0.237504 0.301405 0.131400 -0.600734 -0.297924 -0.318042 -0.391058 -0.368895 0.336836 0.213847 0.253428 0.279101 0.281960 0.283948 0.264372 0.264288 0.383902 0.00000 -1.99103802e-01 4.50673411e-01 -7.10795557e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5061 1.1455 -0.0181 1.2524 -74.2992 -76.8761 -72.8423 -7.1383 -5.2486 -4.4660 0.3733 -2.2036 1.8303 -7.1383 -5.2486 -4.4660 -68.1239 -38.8370 -9.2862 31.9267 -1.9722 9.7403 -21.4608 -5.4722 -4.0333 6.6021 -2553.4231 -678.9953 -294.4978 13.0584 -279.6589 144.7044 -114.8272 -142.6492 -96.0235 -513.6917 -417.9245 -174.6020 -25.6391 -27.7927 33.0482 0 -671.8845646 9.854E-9 1.005E-4 0.2775601,-1.6383253,1.3607651,-5.3071753,-3.9022353,-3.3203741 C01 [X(C9H7F1O3)] -0.1991038 0.4506734 -0.007108 @ 0.000255762 0.000041587 0.000085776 -0.000010526 -0.000003045 -0.000043687 -0.000022567 -0.000030715 0.000021530 -0.000082366 -0.000240123 -0.000119420 -0.000082414 -0.000043405 -0.000057130 0.000016402 0.000076862 0.000115814 -0.000001631 -0.000083266 0.000229556 -0.000009836 -0.000024899 -0.000008962 0.000040481 0.000018879 -0.000000426 0.000102986 0.000097239 0.000053119 0.000107198 -0.000017682 0.000033792 -0.000432564 -0.000067751 -0.000139551 0.000206870 0.000217605 0.000003169 -0.000027538 0.000027559 -0.000064259 0.000017133 0.000025075 -0.000081192 -0.000045297 -0.000004804 -0.000002737 -0.000024226 0.000011367 -0.000011136 -0.000008695 -0.000021065 -0.000000411 -0.000003543 0.000028162 0.000006042 0.000004372 -0.000007580 -0.000019885 175.09290319999997 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277672 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7FO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.09290319999997 0 1 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12301.inp" -scrdir="/scratch/" chk=000277672-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 000277672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000374 0.000103 0.034752 0.010286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.0987818261 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09290319999997 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.413943 0.000000 7.956421 3.649503 0.000000 6.649866 4.449224 2.321738 0.000000 4.200844 2.410787 4.215423 3.677409 0.000000 5.695738 1.261746 3.221673 3.405077 1.496230 0.000000 6.639937 2.430530 2.404264 2.479696 2.634506 1.554891 0.000000 3.695903 3.707076 4.537654 3.224505 1.423071 2.565198 3.038915 0.000000 3.689908 2.826299 5.339537 5.013896 1.424804 2.499624 3.920576 2.458662 0.000000 2.415060 4.868625 5.825840 4.331030 2.458052 3.848550 4.448000 1.409736 2.835400 0.000000 2.416516 4.231518 6.473749 5.797013 2.461809 3.804852 5.094381 2.844672 1.405276 2.474827 0.000000 1.404147 5.040063 6.644475 5.479877 2.796701 4.291750 5.267530 2.417685 2.411355 1.406030 1.408917 0.000000 6.938854 3.434904 1.395405 1.252616 3.313669 2.570061 1.520304 3.358904 4.624798 4.671649 5.656616 5.638603 0.000000 6.467597 3.202235 3.285075 2.650528 2.839138 2.192877 1.102402 2.864646 4.182553 4.197581 5.192165 5.159660 2.134316 0.000000 7.619663 2.484411 2.484156 3.277744 3.499388 2.142380 1.100090 4.093533 4.629024 5.497154 5.907719 6.230712 2.147716 1.805824 0.000000 4.572528 4.068081 4.083409 2.393316 2.194504 2.814960 2.682352 1.094104 3.457052 2.161242 3.938432 3.406533 2.760308 2.326461 3.769772 0.000000 4.590309 2.463199 5.513376 5.624838 2.168878 2.662009 4.210001 3.439977 1.094497 3.929567 2.179671 3.416263 5.024592 4.637516 4.695305 4.350166 0.000000 2.638666 5.850125 6.374040 4.565677 3.459319 4.751493 5.103487 2.191118 3.928420 1.093426 3.454713 2.170402 5.153432 4.715825 6.182353 2.511117 5.022736 0.000000 2.640859 4.905158 7.391669 6.848725 3.464204 4.689587 6.071393 3.937844 2.190752 3.454780 1.093561 2.173682 6.664591 6.213094 6.813932 5.031453 2.546347 4.339522 0.000000 8.302085 4.536487 0.996172 2.404660 4.865978 4.060819 3.276217 5.015232 5.970928 6.196519 6.997690 7.061277 1.968068 4.049606 3.451260 4.496613 6.209410 6.637141 7.914249 0.000000 C9H7FO3 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 0 175.09290319999997 AuxInfo=1/0/N:8,9,10,11,7,5,12,6,13,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:20FO1OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s1s10s11;s3s4s7;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.5794598 0.4288645 0.3577194 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= 4278 NPrTT= 22449 LenC2= 3947 LenP2D= 13897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.86D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -671.620183665916 -671.492829448614 0.127354217302 -671.794326338675 -0.301496890061 -671.817369238147 -0.023042899472 -671.880612529848 -0.063243291701 -671.883613012649 -0.003000482801 -671.884402601619 -0.000789588969 -671.884464542785 -0.000061941166 -671.884479346427 -0.000014803642 -671.884481233507 -0.000001887080 -671.884588411623 -0.000107178116 -671.884588500125 -0.000000088502 -671.884588490682 0.000000009443 -671.884588540292 -0.000000049610 -671.884588549228 -0.000000008936 -671.884588549658 -0.000000000430 -671.884588549688 -0.000000000030 -671.884588549689 -0.000000000001 -671.884588549697 -0.000000000008 -671.884588550 19 6.688229206268e+02 -3.041182289743e+03 9.673759987402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 3.32D+02 1.36D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.01D+02 3.00D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 7.42D-01 9.77D-02. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 5.23D-04 2.39D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.02D-07 4.20D-05. 9 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 1.88D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.15D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.559 -9.288 112.650 -4.128 -7.568 58.998 271.003 -51.677 270.211 -12.113 -29.475 95.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.100S 2018-03-20T10:14:07.000+01:00 -24.29206 -18.82923 -18.78679 -18.77442 -10.06121 -10.01480 -10.01451 -9.94236 -9.94014 -9.93886 -9.93805 -9.93762 -9.93760 -1.12169 -1.03675 -0.97122 -0.95616 -0.81229 -0.73832 -0.71181 -0.70618 -0.60566 -0.58849 -0.57499 -0.52379 -0.49991 -0.47413 -0.46009 -0.44531 -0.43317 -0.42438 -0.41028 -0.40931 -0.40449 -0.38694 -0.37710 -0.36907 -0.35495 -0.35085 -0.34916 -0.32612 -0.31978 -0.29442 -0.25970 -0.25418 -0.24567 -0.22372 -0.11600 -0.07113 -0.06784 -0.02311 0.02302 0.03647 0.08198 0.09054 0.10102 0.11565 0.12160 0.13065 0.14214 0.14724 0.15573 0.16738 0.17878 0.20074 0.20253 0.22603 0.24504 0.25054 0.27016 0.28086 0.28530 0.29499 0.30579 0.31817 0.32633 0.33833 0.34686 0.35012 0.36008 0.36136 0.37043 0.38666 0.39804 0.40514 0.41514 0.43161 0.43850 0.44628 0.46425 0.47185 0.48940 0.49618 0.52746 0.57545 0.58988 0.60039 0.62176 0.63437 0.66070 0.67041 0.70185 0.73593 0.75533 0.77694 0.79397 0.81188 0.82633 0.84122 0.87666 0.87940 0.89864 0.91128 0.93144 0.94597 0.96445 1.00094 1.01722 1.04232 1.09300 1.09493 1.13324 1.18881 1.21277 1.28450 1.34400 1.43916 1.57777 1.64572 1.65248 1.91116 22.23473 22.39225 22.46361 22.53720 22.54078 22.60070 22.63861 22.66717 22.74618 41.42979 41.49801 41.52186 52.97139 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 F O O O C C C C C C C C C H H H H H H H -0.192591 -0.197246 -0.390403 -0.237438 0.301316 0.131263 -0.600707 -0.297743 -0.318014 -0.391115 -0.368851 0.336820 0.213691 0.253457 0.279128 0.281931 0.283932 0.264395 0.264280 0.383897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O O O C C C C C C C C C -0.192591 -0.197246 -0.006506 -0.237438 0.301316 0.131263 -0.068121 -0.015813 -0.034082 -0.126720 -0.104572 0.336820 0.213691 0.00000 -2.49174390e-01 -3.87980298e-01 1.74130295e-01 1.45559240e+02 -9.28751354e+00 1.12650384e+02 -4.12769476e+00 -7.56824678e+00 5.89981929e+01 -10.7830 -0.0003 -0.0002 0.0006 4.1967 11.5551 24.4810 52.7507 75.1106 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 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