Gaussian 09 GINC-KIMIK2075 CBGUSER 000295229 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.19730319999985 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13501.inp" -scrdir="/scratch/" chk=000295229.chk nprocshared=4 mem=3GB #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 000295229 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 32 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 3 4 5 6 17 7 18 8 9 10 11 12 19 13 20 15 21 16 22 14 23 14 24 25 17 26 17 27 1.4472 1.4434 1.7277 1.7247 1.3364 1.4192 1.0287 1.3996 1.3988 1.4101 1.4147 1.3974 1.0964 1.398 1.0953 1.3941 1.0969 1.3932 1.0881 1.3996 1.0893 1.3992 1.0895 1.0912 1.3977 1.0903 1.3983 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 7 1 1 8 5 5 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 1 1 1 1 1 1 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 4 5 6 5 6 6 7 18 18 8 9 9 10 11 11 12 19 19 13 20 20 15 21 21 16 22 22 14 23 23 14 24 24 13 25 25 17 26 26 17 27 27 15 16 16 121.2701 102.5605 109.7938 108.8709 109.3712 103.3297 126.2416 118.3495 115.2167 119.5752 120.3244 120.0982 121.6514 118.2133 120.1322 119.9963 120.1484 119.8528 119.9707 120.3691 119.6587 119.9651 120.9568 119.024 120.1545 120.3047 119.5405 119.8535 120.0249 120.1214 119.88 119.9821 120.1378 120.1991 119.8979 119.9029 118.616 120.2847 121.0953 118.3516 120.5392 121.1091 118.6615 118.5761 122.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 1 1 18 18 1 1 9 9 1 1 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 18 7 18 7 18 8 9 8 9 8 9 10 11 10 11 12 19 12 19 13 20 13 20 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 17 26 17 26 17 27 17 27 13 25 13 25 12 25 12 25 2 16 2 16 2 15 2 15 -168.1222 6.5788 -38.4672 136.2339 77.7146 -107.5843 -14.2197 165.2432 -149.5612 29.9017 94.6126 -85.9245 17.0029 -162.3591 -157.8428 22.7952 179.9479 0.5238 0.4837 -178.9403 -179.9975 -0.4432 -0.5374 179.0169 -177.8204 4.8801 1.5295 -175.77 178.165 -1.6495 -1.207 178.9785 -0.1078 -179.9469 179.3179 -0.5212 0.2152 -179.8905 -179.3423 0.552 -0.6486 -179.9289 176.703 -2.5772 0.0141 -179.9349 179.8299 -0.119 -0.2142 179.9323 179.6248 -0.2288 0.1605 -179.986 -179.7336 0.1199 179.7979 -0.575 -0.9279 178.6992 -179.4801 0.8925 0.4685 -179.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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= 8001 NPrTT= 40856 LenC2= 7201 LenP2D= 23579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00918 0.00997 0.01408 0.01835 0.01917 0.01974 0.02068 0.02095 0.02097 0.02102 0.02106 0.02111 0.02112 0.02116 0.02125 0.02128 0.02135 0.02144 0.02155 0.02303 0.02476 0.08265 0.09810 0.10420 0.13095 0.14100 0.15749 0.15934 0.15983 0.15999 0.16000 0.16006 0.16008 0.16039 0.16136 0.17867 0.20096 0.20677 0.21857 0.22032 0.22191 0.22512 0.23397 0.24618 0.24998 0.25503 0.26168 0.28882 0.34075 0.34100 0.34207 0.34689 0.34793 0.34843 0.34876 0.34899 0.35182 0.39835 0.41055 0.41763 0.41915 0.42470 0.43945 0.45143 0.45546 0.45772 0.45820 0.46026 0.46555 0.47186 0.49559 0.52078 0.54640 0.97416 RFO step: Lambda=-8.90663577D-08. 1 2 0.00159305 0.00000073 0.00000193 0.00000188 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 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 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 3.06875 3.06529 3.70212 3.58661 2.66057 2.68305 1.95836 2.65581 2.65487 2.69483 2.69356 2.67232 2.06949 2.67323 2.06828 2.66022 2.06582 2.66349 2.07239 2.67540 2.06909 2.67392 2.06882 2.06977 2.66116 2.06674 2.65782 2.06664 2.15886 1.80644 1.88677 1.83567 1.87419 1.88686 2.02802 1.80498 2.00604 2.05435 2.06223 2.16659 2.06673 2.12843 2.08737 2.05005 2.10430 2.12827 2.04955 2.10619 2.12714 2.09743 2.07495 2.11076 2.10353 2.09205 2.08746 2.09729 2.08777 2.09810 2.09791 2.08643 2.09883 2.10492 2.08888 2.08933 2.06951 2.11883 2.09460 2.06267 2.12419 2.09617 2.06988 2.06836 2.14494 2.96036 0.74549 -1.03618 3.03214 0.96190 -1.25297 -0.33750 2.79862 -2.70339 0.43274 1.60730 -1.53977 1.21428 -1.96660 -2.95829 0.14401 -3.14049 0.03666 0.00693 -3.09911 3.13641 -0.03146 -0.01104 3.10428 3.10239 -0.02982 -0.00087 -3.13308 -3.06625 0.05752 0.03560 -3.12382 0.00424 -3.12942 3.10976 -0.02390 0.00399 3.13932 -3.11099 0.02434 -0.02319 -3.14138 3.10883 -0.00937 -0.04458 3.11559 3.11480 -0.00822 -0.01087 -3.14100 3.12274 -0.00738 0.00662 3.13674 -3.12867 0.00145 -3.12407 0.01375 -0.00553 3.13228 -3.12523 0.02014 -0.00191 -3.13972 -0.00004 0.00013 -0.00004 0.00004 0.00009 0.00011 0.00004 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00019 0.00036 -0.00020 0.00010 0.00006 0.00011 -0.00003 0.00002 -0.00009 0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00005 -0.00007 0.00000 -0.00008 0.00009 0.00001 -0.00015 -0.00013 -0.00055 0.00007 -0.00008 0.00002 0.00018 -0.00018 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00008 -0.00005 0.00006 -0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00008 0.00001 0.00007 -0.00005 0.00001 0.00004 0.00055 0.00150 0.00052 0.00148 0.00058 0.00154 0.00055 0.00049 0.00042 0.00036 0.00048 0.00042 -0.00004 -0.00040 -0.00085 -0.00122 -0.00009 -0.00006 -0.00002 0.00000 -0.00001 -0.00019 -0.00008 -0.00025 -0.00024 -0.00033 0.00012 0.00003 0.00020 0.00034 -0.00017 -0.00003 0.00011 0.00007 0.00008 0.00004 0.00009 0.00004 0.00027 0.00022 0.00003 -0.00011 0.00012 -0.00002 0.00007 0.00012 -0.00007 -0.00001 -0.00009 -0.00007 -0.00005 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00013 0.00008 0.00001 0.00000 0.00008 -0.00005 0.00003 -0.00007 0.00009 -0.00035 0.00010 0.00012 0.00024 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00010 0.00011 0.00002 0.00011 0.00011 0.00007 -0.00002 -0.00007 0.00010 -0.00003 -0.00003 -0.00004 0.00006 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00008 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00055 0.00044 0.00051 0.00040 0.00064 0.00053 0.00017 0.00037 0.00032 0.00052 0.00013 0.00032 0.00026 -0.00003 0.00043 0.00014 0.00018 0.00013 -0.00003 -0.00008 -0.00018 0.00001 0.00004 0.00022 -0.00026 -0.00024 0.00003 0.00005 0.00028 0.00016 -0.00001 -0.00014 0.00001 0.00005 0.00007 0.00010 -0.00003 0.00007 -0.00021 -0.00011 -0.00006 0.00013 -0.00008 0.00011 0.00003 -0.00018 0.00016 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00009 -0.00008 0.00032 0.00008 0.00013 -0.00011 -0.00030 -0.00007 -0.00010 0.00014 0.00001 0.00028 0.00001 -0.00010 0.00023 0.00029 0.00012 -0.00003 0.00005 -0.00011 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00011 -0.00010 0.00003 0.00011 0.00011 -0.00005 -0.00007 -0.00058 0.00000 0.00002 -0.00001 0.00015 -0.00022 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00018 -0.00013 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00009 -0.00002 0.00010 -0.00006 -0.00001 0.00007 0.00110 0.00194 0.00103 0.00187 0.00122 0.00206 0.00072 0.00086 0.00074 0.00088 0.00060 0.00074 0.00022 -0.00044 -0.00042 -0.00108 0.00010 0.00007 -0.00005 -0.00008 -0.00019 -0.00018 -0.00004 -0.00004 -0.00050 -0.00057 0.00014 0.00008 0.00048 0.00050 -0.00018 -0.00017 0.00012 0.00012 0.00015 0.00015 0.00006 0.00012 0.00006 0.00011 -0.00003 0.00002 0.00004 0.00009 0.00010 -0.00005 0.00009 -0.00007 -0.00010 -0.00009 -0.00010 -0.00009 0.00001 -0.00001 -0.00005 -0.00006 0.00026 -0.00005 0.00021 -0.00010 -0.00030 0.00002 -0.00015 0.00017 3.06876 3.06557 3.70213 3.58650 2.66080 2.68334 1.95848 2.65578 2.65493 2.69471 2.69357 2.67232 2.06949 2.67320 2.06828 2.66027 2.06580 2.66350 2.07240 2.67538 2.06909 2.67392 2.06881 2.06976 2.66110 2.06673 2.65780 2.06662 2.15884 1.80633 1.88667 1.83569 1.87430 1.88698 2.02797 1.80491 2.00546 2.05435 2.06225 2.16657 2.06687 2.12820 2.08742 2.05007 2.10428 2.12827 2.04953 2.10620 2.12714 2.09738 2.07513 2.11064 2.10355 2.09201 2.08749 2.09728 2.08778 2.09810 2.09792 2.08644 2.09881 2.10493 2.08887 2.08933 2.06951 2.11882 2.09462 2.06259 2.12418 2.09628 2.06982 2.06834 2.14501 2.96146 0.74743 -1.03515 3.03401 0.96311 -1.25091 -0.33678 2.79948 -2.70264 0.43362 1.60790 -1.53903 1.21450 -1.96704 -2.95872 0.14293 -3.14039 0.03672 0.00688 -3.09919 3.13622 -0.03164 -0.01108 3.10424 3.10188 -0.03039 -0.00072 -3.13300 -3.06576 0.05801 0.03542 -3.12398 0.00436 -3.12930 3.10991 -0.02376 0.00405 3.13944 -3.11093 0.02445 -0.02321 -3.14137 3.10887 -0.00928 -0.04447 3.11554 3.11489 -0.00829 -0.01098 -3.14109 3.12264 -0.00747 0.00662 3.13673 -3.12872 0.00139 -3.12380 0.01369 -0.00532 3.13218 -3.12553 0.02015 -0.00205 -3.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000020 0.005719 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 3 4 5 6 17 7 18 8 9 10 11 12 19 13 20 15 21 16 22 14 23 14 24 25 17 26 17 27 1.6239 1.6221 1.9591 1.8979 1.4079 1.4198 1.0363 1.4054 1.4049 1.426 1.4254 1.4141 1.0951 1.4146 1.0945 1.4077 1.0932 1.4095 1.0967 1.4158 1.0949 1.415 1.0948 1.0953 1.4082 1.0937 1.4065 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 1 7 1 1 8 5 5 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 1 1 1 1 1 1 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 4 5 6 5 6 6 7 18 18 8 9 9 10 11 11 12 19 19 13 20 20 15 21 21 16 22 22 14 23 23 14 24 24 13 25 25 17 26 26 17 27 27 15 16 16 123.6938 103.5014 108.1038 105.1759 107.3832 108.1093 116.1968 103.4178 114.9378 117.7058 118.1572 124.1362 118.4148 121.9498 119.5974 117.4589 120.5677 121.9408 117.4304 120.6759 121.876 120.1741 118.886 120.9378 120.5235 119.8659 119.6028 120.1656 119.6205 120.2124 120.2012 119.5436 120.2543 120.6033 119.6839 119.7096 118.5743 121.4002 120.0119 118.1824 121.7071 120.1019 118.5954 118.508 122.8962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 6 6 3 3 4 4 5 5 1 1 18 18 1 1 9 9 1 1 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 7 18 7 18 7 18 8 9 8 9 8 9 10 11 10 11 12 19 12 19 13 20 13 20 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 17 26 17 26 17 27 17 27 13 25 13 25 12 25 12 25 2 16 2 16 2 15 2 169.616 42.7133 -59.3685 173.7287 55.1126 -71.7901 -19.3375 160.3492 -154.8927 24.7939 92.0913 -88.222 69.5732 -112.6779 -169.4978 8.2511 -179.9368 2.1003 0.397 -177.5659 179.7028 -1.8026 -0.6323 177.8622 177.7536 -1.7088 -0.0496 -179.512 -175.683 3.2955 2.0399 -178.9816 0.2429 -179.3026 178.1759 -1.3696 0.2285 179.8698 -178.2467 1.3945 -1.3284 -179.9881 178.1228 -0.5369 -2.5541 178.5102 178.4648 -0.4709 -0.6231 -179.9659 178.9198 -0.4231 0.3791 179.7218 -179.2596 0.0831 -178.9957 0.7877 -0.3169 179.4665 -179.0626 1.1538 -0.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.19730319999985 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707567 0.000000 1.447171 7.907663 0.000000 1.443426 6.530650 2.519196 0.000000 1.727707 5.522449 2.483295 2.584886 0.000000 1.724710 6.951990 2.599878 2.590284 2.708063 0.000000 2.810361 4.104266 3.843485 3.151202 1.419174 3.478007 0.000000 2.704839 8.011656 2.926542 3.817147 3.543243 1.399557 4.487980 0.000000 2.714262 6.457859 3.876054 2.987960 3.464145 1.398757 3.722651 2.424609 0.000000 3.209234 3.614948 4.493092 2.924189 2.470336 3.788072 1.410074 5.044252 3.599071 0.000000 4.058924 3.611630 4.895951 4.556431 2.431814 4.541703 1.414695 5.324059 4.765242 2.447951 0.000000 4.005542 8.562497 4.316781 4.965826 4.733125 2.422178 5.467559 1.397384 2.799643 5.924664 6.169352 0.000000 4.012156 7.128083 5.010129 4.360846 4.674015 2.421688 4.858280 2.799005 1.397980 4.753957 5.693204 2.426247 0.000000 4.518475 8.159668 5.185275 5.183094 5.198207 2.793790 5.620708 2.420480 2.420940 5.800685 6.328977 1.399612 1.399173 0.000000 4.590778 2.351944 5.881453 4.223647 3.736688 4.982181 2.428064 6.210344 4.535363 1.394091 2.816788 6.928554 5.476311 6.609007 0.000000 5.223312 2.351420 6.196100 5.485545 3.712831 5.581738 2.433582 6.444007 5.513592 2.822530 1.393153 7.144176 6.316472 7.083917 2.454432 0.000000 5.405927 1.336449 6.579048 5.319890 4.186200 5.733047 2.767847 6.796355 5.383649 2.400751 2.397162 7.452734 6.190136 7.180825 1.397727 1.398322 0.000000 2.393972 6.022017 2.584486 3.416115 1.028704 3.374350 2.077560 3.888063 4.312296 3.335055 2.581279 5.099757 5.430165 5.758784 4.490655 3.962413 4.707052 0.000000 2.855336 8.592661 2.520789 4.133929 3.638142 2.168443 4.809262 1.096383 3.418899 5.557600 5.579603 2.163327 3.895332 3.413925 6.802848 6.823793 7.325334 3.717791 0.000000 2.875207 5.807478 4.231806 2.655052 3.502724 2.169194 3.454808 3.419527 1.095321 2.935698 4.592086 3.894906 2.160899 3.411891 3.765546 5.169599 4.792774 4.478160 4.326525 0.000000 2.849368 4.499125 4.184903 2.125498 2.733643 3.527275 2.186934 4.892081 3.293644 1.096887 3.447284 5.814670 4.551684 5.672401 2.151854 3.918212 3.393069 3.697658 5.430627 2.483569 0.000000 4.350523 4.495395 4.907962 5.110145 2.653155 4.821919 2.176861 5.352065 5.271272 3.434819 1.088076 6.203209 6.132983 6.551726 3.904855 2.149311 3.386346 2.383124 5.433425 5.292044 4.349821 0.000000 4.864143 9.481589 4.927130 5.917176 5.541275 3.409722 6.355830 2.159337 3.888980 6.926461 6.950637 1.089346 3.413490 2.162369 7.933687 7.959506 8.375829 5.757824 2.488245 4.984225 6.854983 6.849971 0.000000 4.873673 7.061570 5.981105 4.998161 5.450627 3.409068 5.403740 3.888503 2.159545 5.073498 6.184929 3.413819 1.089501 2.162277 5.559017 6.597458 6.285890 6.271251 4.984818 2.484465 4.869120 6.735322 4.313739 0.000000 5.609703 8.827639 6.244197 6.243291 6.240506 3.885020 6.590634 3.409080 3.409561 6.739211 7.201963 2.161546 2.161205 1.091231 7.434510 7.863416 7.942860 6.775002 4.314012 4.311483 6.642272 7.404844 2.490218 2.490208 0.000000 5.217855 2.612869 6.563762 4.589948 4.625845 5.555289 3.419407 6.853689 4.915473 2.159965 3.907024 7.505892 5.788692 7.040615 1.090347 3.440165 2.171793 5.449908 7.522379 3.987541 2.476564 4.995076 8.550837 5.702426 7.817098 0.000000 6.179276 2.611773 7.056319 6.535565 4.591273 6.481932 3.425850 7.221392 6.440919 3.912268 2.161377 7.850477 7.137847 7.809082 3.439724 1.089819 2.172035 4.670287 7.553026 6.166938 5.007709 2.483398 8.588507 7.399301 8.520887 4.337034 0.000000 0.7114516 0.2660637 0.2284589 -9.98618 -9.96445 -9.95688 -9.94306 -9.94271 -9.93684 -9.93576 -9.93555 -9.92121 -9.91947 -9.91650 -9.91217 -7.95112 -5.97107 -5.96829 -5.96639 -1.13590 -1.11008 -0.98736 -0.87343 -0.82654 -0.79081 -0.74937 -0.71406 -0.70158 -0.68857 -0.64588 -0.59517 -0.58465 -0.57781 -0.55020 -0.53135 -0.50345 -0.48689 -0.48435 -0.45893 -0.44827 -0.44140 -0.42551 -0.41075 -0.41050 -0.40840 -0.40575 -0.39604 -0.37541 -0.36881 -0.35530 -0.35282 -0.34721 -0.33539 -0.31162 -0.29626 -0.28567 -0.28472 -0.27938 -0.26966 -0.26121 -0.25968 -0.24509 -0.19430 -0.08818 -0.06813 -0.05147 -0.03306 -0.01233 0.02601 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41.52001 41.53258 52.99895 191.68105 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|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|V|V -88.35038 -24.27929 -18.76769 -18.76230 -14.03595 -9.98618 -9.96445 -9.95688 -9.94306 -9.94271 -9.93684 -9.93576 -9.93555 -9.92121 -9.91947 -9.91650 -9.91217 -7.95112 -5.97107 -5.96829 -5.96639 -1.13590 -1.11008 -0.98736 -0.87343 -0.82654 -0.79081 -0.74937 -0.71406 -0.70158 -0.68857 -0.64588 -0.59517 -0.58465 -0.57781 -0.55020 -0.53135 -0.50345 -0.48689 -0.48435 -0.45893 -0.44827 -0.44140 -0.42551 -0.41075 -0.41050 -0.40840 -0.40575 -0.39604 -0.37541 -0.36881 -0.35530 -0.35282 -0.34721 -0.33539 -0.31162 -0.29626 -0.28567 -0.28472 -0.27938 -0.26966 -0.26121 -0.25968 -0.24509 -0.19430 -0.08818 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4.447164 0.000000 2.844729 6.092425 4.112801 3.118399 3.860861 1.404898 3.765346 2.482909 0.000000 3.450357 3.701989 4.852860 3.189738 2.444660 4.200296 1.426040 5.381581 4.099986 0.000000 3.927752 3.698361 5.037849 4.595151 2.487846 4.007951 1.425370 4.670364 4.155100 2.464369 0.000000 4.154287 8.042478 4.504667 5.215909 5.107710 2.409927 5.410265 1.414131 2.847344 6.302089 5.364826 0.000000 4.158594 6.570491 5.243920 4.511725 5.080175 2.409548 4.868239 2.846750 1.414612 5.259257 4.923403 2.458908 0.000000 4.671636 7.537708 5.399235 5.387456 5.596766 2.773700 5.581789 2.452802 2.452974 6.245201 5.469290 1.415762 1.414975 0.000000 4.736439 2.421406 6.203374 4.371007 3.737552 5.150574 2.456284 6.323427 4.737171 1.407730 2.837688 7.035702 5.665226 6.745309 0.000000 5.111832 2.418788 6.360935 5.500969 3.769543 5.023151 2.461498 5.756099 4.820749 2.846001 1.409460 6.240392 5.394285 6.070336 2.472374 0.000000 5.404763 1.407912 6.819070 5.371537 4.216668 5.481579 2.798201 6.461673 5.046173 2.420985 2.416017 6.988631 5.715426 6.650864 1.408227 1.406457 0.000000 2.419543 6.147161 2.796440 3.672961 1.036322 3.303802 2.081006 3.700024 4.256486 3.346915 2.629403 4.897144 5.324044 5.586976 4.526370 4.024902 4.759134 0.000000 2.939129 8.317879 2.626345 4.386144 3.912455 2.177122 4.747658 1.095126 3.463913 5.800326 5.028146 2.199471 3.941135 3.457221 6.873421 6.255424 7.042921 3.514118 0.000000 2.951401 5.583934 4.433222 2.669101 3.851911 2.177288 3.565857 3.464234 1.094485 3.513398 4.157640 3.941190 2.198693 3.456176 4.060162 4.664595 4.585765 4.483003 4.350226 0.000000 3.269067 4.597751 4.605942 2.602825 2.646058 4.364179 2.175955 5.624681 4.330146 1.093186 3.448241 6.659267 5.618746 6.652367 2.181534 3.938798 3.422513 3.663427 5.978587 3.628563 0.000000 4.117992 4.585880 4.955395 5.110921 2.735292 4.026938 2.188872 4.355909 4.409546 3.458318 1.096664 4.992790 5.035175 5.293947 3.934259 2.171717 3.413201 2.443998 4.581869 4.667409 4.352652 0.000000 5.013235 8.929716 5.093077 6.185073 5.899082 3.407693 6.284636 2.174666 3.942178 7.275618 6.136429 1.094918 3.450107 2.182501 8.020518 7.031356 7.891566 5.537277 2.534864 5.035909 7.653756 5.611716 0.000000 5.018813 6.449197 6.220691 5.111278 5.854305 3.406712 5.440108 3.941496 2.174145 5.617116 5.437540 3.450411 1.094770 2.182118 5.784959 5.652753 5.795161 6.193084 5.035800 2.532613 5.994348 5.674026 4.353807 0.000000 5.766907 8.110323 6.455815 6.444568 6.640002 3.868971 6.545287 3.442277 3.442599 7.189418 6.295996 2.177110 2.176680 1.095273 7.566062 6.760058 7.355033 6.593876 4.363182 4.362096 7.645536 6.078469 2.509142 2.509391 0.000000 5.446235 2.644975 6.937856 4.782886 4.628615 5.917963 3.457204 7.173251 5.370819 2.186804 3.931020 7.867814 6.283524 7.474590 1.093670 3.452802 2.172534 5.492874 7.759924 4.537271 2.539579 5.027575 8.889724 6.268080 8.267749 0.000000 6.009438 2.642999 7.181150 6.512893 4.672766 5.717609 3.462862 6.273994 5.494273 3.939255 2.191538 6.579666 5.843674 6.372080 3.453687 1.093617 2.171861 4.757576 6.776094 5.457900 5.032100 2.526094 7.267024 6.046137 6.927804 4.339495 0.000000 0.5987361 0.2883143 0.2308959 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= 193 193 193 193 193 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 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= 8001 NPrTT= 40856 LenC2= 7212 LenP2D= 23481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.50D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1164.56966411749 -1164.50903379715 0.060630320334 -1164.92209512300 -0.413061325844 -1164.96342991160 -0.041334788609 -1165.09473923298 -0.131309321374 -1165.10372691638 -0.008987683404 -1165.10516999966 -0.001443083281 -1165.10563830166 -0.000468301995 -1165.10566594903 -0.000027647369 -1165.10573832011 -0.000072371087 -1165.10573817332 0.000000146795 -1165.10573875272 -0.000000579403 -1165.10573881485 -0.000000062128 -1165.10573887288 -0.000000058026 -1165.10573887607 -0.000000003191 -1165.10573887619 -0.000000000125 -1165.10573887622 -0.000000000025 -1165.10573887622 -0.000000000004 -1165.10573888 18 1.162266087733e+03 -5.361375371763e+03 1.722366942623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61622086e-01 1.78456841e+00 -7.30732788e-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 16 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046190102 0.089337869 -0.059377259 0.053114659 0.023057066 0.013306582 -0.116861440 -0.099480109 -0.098873637 0.057594645 -0.059446852 0.166967286 0.039628772 0.001852498 -0.027170938 -0.023158204 0.057236396 0.006980190 -0.010444381 -0.001296690 -0.002030111 -0.006635964 -0.010924162 -0.013748269 0.013517996 -0.004694600 0.011036492 -0.006125499 -0.004059949 0.009780256 -0.006512804 -0.002481556 -0.001183014 -0.005091682 0.002076090 -0.004003702 0.002694731 0.004738678 0.004700225 -0.003927927 0.011340663 0.001054189 0.002452467 0.001775345 0.001746047 0.003706973 -0.000082976 -0.002822214 -0.033256306 -0.014231644 -0.007497976 -0.009656112 -0.000192919 0.006804000 0.000953556 -0.001128694 0.001043603 -0.000976534 -0.000759378 0.000206053 0.001567832 0.000248226 -0.003827370 -0.002773262 0.000205561 -0.004868082 -0.002655327 0.000429540 -0.002235146 0.001641671 0.001515205 0.002466246 -0.001153489 0.002628695 0.000359133 0.002908118 0.000902813 0.001459856 0.003257409 0.001434886 -0.000272439 0.166967286 0.034117754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.18089265216 -1165.18092114986 -0.000028497694 -1165.18090849462 0.000012655241 -1165.18092214222 -0.000013647607 -1165.18092273258 -0.000000590362 -1165.18092278137 -0.000000048781 -1165.18092279868 -0.000000017311 -1165.18092280008 -0.000000001406 -1165.18092280013 -0.000000000048 -1165.18092280015 -0.000000000022 -1165.18092280 10 1.160424434472e+03 -5.284361015183e+03 1.685423262247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 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 0.74107 1.22731 0.97854 1.00452 1.14370 0.60374 1.79648 1.79725 1.79648 0.20955 0.20918 0.20863 0.68881 0.70271 0.69819 0.44159 0.46124 0.33851 1.13099 0.86132 1.02621 0.91651 1.20414 1.31476 1.39693 0.40377 0.45661 0.48904 1.13288 0.85888 0.98185 1.01596 1.02511 1.14288 1.08954 0.39068 0.44567 0.44151 1.13287 0.85889 0.98113 1.01722 1.17248 1.23169 0.85652 0.47068 0.49370 0.30045 1.15974 0.83043 0.85825 0.90800 0.86470 1.14089 0.92157 0.20570 0.45878 0.18459 1.17448 0.81389 0.75089 0.58470 0.86673 0.78595 0.90790 0.14227 -0.02073 0.06411 1.17438 0.81412 0.76211 0.35842 0.81476 0.85208 0.90891 0.05951 -0.07142 -0.02400 1.17439 0.81407 0.75528 0.55073 0.81775 0.92730 0.86734 0.13620 0.05605 0.17071 1.17440 0.81406 0.75775 0.54249 0.83355 0.90404 0.87204 0.20060 -0.03506 0.16114 1.17441 0.81407 0.75835 0.54133 0.84153 0.87675 0.88601 0.08922 0.19455 0.10595 1.17439 0.81409 0.75291 0.54122 0.87323 0.83542 0.90028 0.14252 0.11625 0.18072 1.17443 0.81416 0.75853 0.52273 0.83392 0.89690 0.86895 0.20349 -0.01807 0.14577 1.17443 0.81415 0.75884 0.52442 0.81992 0.90878 0.87120 0.13821 0.04805 0.14625 1.17444 0.81416 0.76003 0.52829 0.81267 0.93670 0.84598 0.13652 0.14429 0.06321 1.17435 0.81416 0.75165 0.54559 0.87524 0.84758 0.90721 0.14746 0.11981 0.17396 1.17435 0.81417 0.75224 0.53492 0.86897 0.87928 0.88247 0.12045 0.19756 0.11246 1.17454 0.81401 0.78296 0.32341 0.73371 0.82738 0.91923 0.08135 0.05152 -0.02865 0.49324 0.22015 0.50669 0.20428 0.50660 0.20619 0.50688 0.19870 0.51310 0.25419 0.51363 0.24171 0.51345 0.24129 0.51406 0.24510 0.50862 0.22832 0.50887 0.23216 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 S F O O N C C C C C C C C C C C C H H H H H H H H H H 0.952522 -0.200289 -0.524959 -0.515625 -0.532649 -0.070177 0.351127 -0.269834 -0.224998 -0.282147 -0.331032 -0.200815 -0.204259 -0.216295 -0.357008 -0.336868 0.320529 0.286605 0.289027 0.287207 0.294424 0.232707 0.244663 0.245261 0.240848 0.263065 0.258969 0.00000 -1.66366133e-01 2.30031378e+00 -8.96567552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4229 5.8468 -2.2788 6.2895 -113.2593 -113.5077 -98.6789 -17.5318 3.9452 0.2269 -4.7773 -5.0257 9.8031 -17.5318 3.9452 0.2269 -17.1409 115.5798 -12.9813 12.3525 39.3271 -15.9331 21.0344 26.0499 5.4320 -8.8921 -4049.0471 -1721.1141 -609.3513 -126.1807 6.4740 -85.9099 -8.8819 -16.5365 11.9108 -932.1584 -686.1709 -391.0561 -97.6374 -26.5137 5.2888 0 -1165.1809228 8.648E-9 4.131E-5 -3.551842,-3.7365082,7.2883502,-13.0344789,2.9331758,0.1687207 C01 [X(C12H10F1N1O2S1)] -0.1663661 2.3003138 -0.8965676 @ -0.000000816 -0.000014316 -0.000155790 0.000074942 0.000044105 0.000017454 0.000035321 0.000014673 0.000017374 0.000027019 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AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295229 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10FNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.19730319999985 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14520.inp" -scrdir="/scratch/" chk=000295229-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 000295229 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 32 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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| 0.000192 0.000059 0.092543 0.033150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.972473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.3323834663 198 460 198 65 65 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 0 241.19730319999985 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.757931 0.000000 1.623910 8.206634 0.000000 1.622081 6.612354 2.861958 0.000000 1.959079 5.624302 2.821449 2.851827 0.000000 1.897950 6.702750 2.855654 2.841287 3.122769 0.000000 2.882651 4.206100 4.106692 3.332349 1.419809 3.511975 0.000000 2.838599 7.667177 3.105679 4.080429 3.895124 1.405396 4.447164 0.000000 2.844729 6.092425 4.112800 3.118399 3.860861 1.404897 3.765346 2.482908 0.000000 3.450357 3.701989 4.852860 3.189739 2.444661 4.200296 1.426041 5.381581 4.099986 0.000000 3.927752 3.698362 5.037848 4.595151 2.487845 4.007951 1.425369 4.670363 4.155100 2.464370 0.000000 4.154288 8.042478 4.504668 5.215909 5.107710 2.409928 5.410265 1.414132 2.847343 6.302089 5.364825 0.000000 4.158595 6.570491 5.243921 4.511725 5.080175 2.409549 4.868239 2.846751 1.414612 5.259257 4.923403 2.458908 0.000000 4.671637 7.537708 5.399235 5.387456 5.596767 2.773700 5.581789 2.452802 2.452974 6.245202 5.469290 1.415762 1.414975 0.000000 4.736439 2.421406 6.203374 4.371008 3.737552 5.150574 2.456284 6.323427 4.737172 1.407730 2.837688 7.035702 5.665226 6.745309 0.000000 5.111832 2.418788 6.360935 5.500969 3.769543 5.023151 2.461497 5.756098 4.820749 2.846001 1.409461 6.240392 5.394285 6.070336 2.472374 0.000000 5.404762 1.407913 6.819069 5.371536 4.216668 5.481578 2.798200 6.461673 5.046172 2.420984 2.416018 6.988631 5.715425 6.650863 1.408226 1.406456 0.000000 2.419543 6.147161 2.796439 3.672962 1.036322 3.303802 2.081006 3.700024 4.256485 3.346915 2.629402 4.897144 5.324045 5.586976 4.526370 4.024902 4.759134 0.000000 2.939130 8.317879 2.626346 4.386144 3.912455 2.177122 4.747658 1.095126 3.463912 5.800327 5.028146 2.199471 3.941135 3.457221 6.873421 6.255424 7.042921 3.514118 0.000000 2.951401 5.583933 4.433222 2.669101 3.851911 2.177288 3.565856 3.464234 1.094485 3.513398 4.157640 3.941190 2.198693 3.456177 4.060162 4.664594 4.585764 4.483002 4.350226 0.000000 3.269067 4.597750 4.605942 2.602825 2.646059 4.364179 2.175956 5.624681 4.330146 1.093186 3.448242 6.659267 5.618746 6.652367 2.181533 3.938798 3.422513 3.663428 5.978588 3.628563 0.000000 4.117992 4.585880 4.955395 5.110921 2.735292 4.026938 2.188871 4.355909 4.409546 3.458318 1.096664 4.992790 5.035176 5.293948 3.934259 2.171718 3.413201 2.443998 4.581870 4.667409 4.352652 0.000000 5.013236 8.929717 5.093077 6.185073 5.899083 3.407694 6.284636 2.174666 3.942179 7.275619 6.136429 1.094918 3.450108 2.182501 8.020518 7.031357 7.891566 5.537277 2.534864 5.035909 7.653757 5.611717 0.000000 5.018813 6.449197 6.220691 5.111278 5.854306 3.406712 5.440108 3.941496 2.174146 5.617117 5.437541 3.450411 1.094770 2.182119 5.784960 5.652754 5.795161 6.193084 5.035800 2.532613 5.994349 5.674026 4.353808 0.000000 5.766907 8.110323 6.455815 6.444568 6.640001 3.868970 6.545286 3.442277 3.442599 7.189418 6.295996 2.177110 2.176679 1.095272 7.566062 6.760058 7.355033 6.593875 4.363182 4.362096 7.645536 6.078470 2.509142 2.509390 0.000000 5.446235 2.644975 6.937856 4.782887 4.628616 5.917963 3.457204 7.173251 5.370819 2.186804 3.931020 7.867814 6.283524 7.474591 1.093671 3.452802 2.172534 5.492874 7.759924 4.537271 2.539579 5.027575 8.889725 6.268080 8.267750 0.000000 6.009438 2.642999 7.181150 6.512894 4.672766 5.717609 3.462862 6.273994 5.494273 3.939255 2.191539 6.579666 5.843675 6.372081 3.453687 1.093618 2.171862 4.757576 6.776094 5.457900 5.032100 2.526093 7.267024 6.046137 6.927804 4.339496 0.000000 C12H10FNO2S 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 0 241.19730319999985 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,17,7,6,2,5,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5987361 0.2883143 0.2308959 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= 8001 NPrTT= 40856 LenC2= 7212 LenP2D= 23481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.50D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1164.59350998727 -1164.11231253341 0.481197453857 -1164.66589168864 -0.553579155227 -1164.79823316286 -0.132341474222 -1165.10366852756 -0.305435364695 -1165.11787692190 -0.014208394340 -1165.17023856856 -0.052361646661 -1165.18033001156 -0.010091443003 -1165.18082963387 -0.000499622308 -1165.18094358987 -0.000113956000 -1165.18095116930 -0.000007579428 -1165.18090017614 0.000050993151 -1165.18089482302 0.000005353129 -1165.18090098779 -0.000006164772 -1165.18090089163 0.000000096161 -1165.18090104678 -0.000000155158 -1165.18090107647 -0.000000029680 -1165.18090107897 -0.000000002508 -1165.18090107907 -0.000000000097 -1165.18090107904 0.000000000030 -1165.18090107907 -0.000000000025 -1165.18090108 21 1.160424574067e+03 -5.284361227193e+03 1.685423368581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 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= 1.03D-14 1.19D-09 XBig12= 7.39D+02 2.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 2.04D+02 3.18D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 1.16D+00 1.30D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 1.07D-03 2.78D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.84D-07 3.66D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 1.97D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 4.43D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.722 11.407 168.240 22.735 -4.190 136.373 451.866 82.251 360.818 88.503 -11.370 340.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569.400S 2018-04-16T16:13:23.000+02:00 -88.30384 -24.28511 -18.77818 -18.77788 -14.04577 -10.00543 -9.97388 -9.96948 -9.94921 -9.94824 -9.94418 -9.94336 -9.94291 -9.93956 -9.93657 -9.93361 -9.93056 -7.89530 -5.91542 -5.91293 -5.91263 -1.11363 -0.98386 -0.89450 -0.86041 -0.81861 -0.79283 -0.72757 -0.71501 -0.70914 -0.68360 -0.63983 -0.58900 -0.58524 -0.57006 -0.55549 -0.50880 -0.50238 -0.48089 -0.47109 -0.44528 -0.44349 -0.43771 -0.42468 -0.41922 -0.41346 -0.40597 -0.40285 -0.40146 -0.37850 -0.36484 -0.35730 -0.35305 -0.34426 -0.34133 -0.31859 -0.27954 -0.27577 -0.26636 -0.26451 -0.25769 -0.25283 -0.25055 -0.24879 -0.21095 -0.12064 -0.08996 -0.07491 -0.06528 -0.04785 -0.02890 -0.00951 0.01072 0.03441 0.05503 0.06612 0.08292 0.08959 0.10189 0.10641 0.11704 0.12641 0.13304 0.13600 0.13856 0.14684 0.15985 0.18588 0.18875 0.20078 0.21846 0.22832 0.23144 0.24313 0.24329 0.26286 0.28475 0.29376 0.29616 0.30579 0.31129 0.31624 0.32206 0.32983 0.33382 0.33848 0.34266 0.35768 0.35911 0.36310 0.36983 0.37155 0.37796 0.37859 0.38910 0.39498 0.40360 0.40799 0.41631 0.42055 0.43730 0.44444 0.46000 0.46389 0.46672 0.47348 0.51434 0.54144 0.55975 0.56390 0.57019 0.58588 0.59344 0.60472 0.61118 0.61907 0.62845 0.64482 0.66339 0.67268 0.68118 0.69354 0.71817 0.74668 0.76143 0.78923 0.83160 0.84487 0.85864 0.87041 0.88179 0.88408 0.88662 0.91235 0.92171 0.94172 0.94849 0.96021 0.97111 0.98138 1.00503 1.02030 1.06653 1.09848 1.11390 1.13706 1.15564 1.17211 1.22604 1.28229 1.30315 1.38081 1.43549 1.44220 1.44912 1.56054 1.92332 5.06658 5.08326 5.12174 7.38310 22.23397 22.25306 22.47484 22.50114 22.52032 22.54522 22.59041 22.60095 22.63894 22.65496 22.73660 22.73908 31.49028 41.42119 41.43271 52.97978 191.62410 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 S F O O N C C C C C C C C C C C C H H H H H H H H H H 0.952659 -0.200286 -0.524971 -0.515672 -0.532646 -0.070248 0.351032 -0.269809 -0.224975 -0.282116 -0.331050 -0.200788 -0.204263 -0.216303 -0.356967 -0.336866 0.320521 0.286601 0.289016 0.287196 0.294422 0.232714 0.244650 0.245265 0.240853 0.263055 0.258978 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 S F O O N C C C C C C C C C C C C 0.952659 -0.200286 -0.524971 -0.515672 -0.246045 -0.070248 0.351032 0.019207 0.062220 0.012306 -0.098336 0.043862 0.041002 0.024550 -0.093913 -0.077889 0.320521 0.00000 -2.22303768e-01 2.27837278e+00 -9.39718448e-01 2.16721703e+02 1.14066301e+01 1.68239959e+02 2.27346454e+01 -4.18996100e+00 1.36373321e+02 -0.0021 0.0006 0.0011 3.5034 5.7306 11.7935 18.5507 32.3789 45.2910 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 18.3196 32.2126 45.2557 74.8344 93.6947 141.2359 155.2005 182.7226 204.0225 228.7215 242.9159 330.4975 350.2298 372.1357 381.4906 404.3476 414.1766 428.8497 436.0541 470.7457 492.9585 529.5047 601.6394 626.7270 650.2856 689.3379 710.4106 734.1532 758.2035 786.7654 804.3260 820.6859 833.2085 841.7790 851.7715 934.0219 934.1240 952.9574 963.2387 976.0613 984.3285 999.6759 1005.7945 1006.2560 1042.8762 1076.9027 1099.3926 1154.3041 1174.0096 1177.7903 1194.0943 1228.6787 1240.0975 1298.2994 1302.3114 1383.1314 1387.3350 1420.1792 1436.0256 1449.6142 1484.3437 1574.3706 1586.6436 1600.5325 1603.2674 3133.4923 3139.0029 3148.4090 3157.4803 3166.6483 3168.8752 3176.5333 3176.9529 3188.5322 3390.9503 6.5115 4.7515 3.9501 8.4968 6.3498 6.7779 6.4890 10.9477 8.5757 8.3934 9.2014 7.2445 5.8926 8.7475 6.9880 2.8445 3.1676 2.8509 9.2117 6.2223 4.2855 2.9931 6.4807 6.3155 7.0491 2.5366 3.6473 5.4102 1.3913 1.8394 1.4018 3.5943 4.5327 1.8499 1.2435 1.3531 1.3504 1.9829 2.9996 6.2190 1.3934 2.7540 3.9444 1.4060 2.0442 1.5514 1.3145 1.3902 1.0568 1.1233 1.9629 1.2319 5.9439 1.3205 1.3033 8.5247 5.0972 3.1642 2.2392 2.0182 2.5800 5.7940 7.4101 6.8806 6.3436 1.0901 1.0858 1.0887 1.0928 1.0968 1.0896 1.1013 1.0957 1.0976 1.0757 0.0013 0.0029 0.0048 0.0280 0.0328 0.0797 0.0921 0.2154 0.2103 0.2587 0.3199 0.4662 0.4259 0.7137 0.5992 0.2740 0.3202 0.3089 1.0320 0.8124 0.6136 0.4944 1.3821 1.4616 1.7563 0.7102 1.0845 1.7181 0.4712 0.6708 0.5343 1.4263 1.8540 0.7723 0.5315 0.6955 0.6943 1.0610 1.6397 3.4908 0.7954 1.6216 2.3510 0.8388 1.3099 1.0600 0.9361 1.0914 0.8582 0.9181 1.6490 1.0957 5.3856 1.3115 1.3023 9.6085 5.7803 3.7601 2.7206 2.4987 3.3491 8.4614 10.9909 10.3850 9.6072 6.3064 6.3037 6.3582 6.4189 6.4800 6.4467 6.5471 6.5156 6.5746 7.2874 0.8824 0.2860 0.0777 0.8977 6.0661 1.0822 1.1308 3.9087 1.7378 6.7407 5.4873 2.3139 10.5236 27.4358 8.1694 0.0062 2.7345 11.1850 59.8954 63.2559 69.8614 15.1527 0.0103 3.4508 2.9846 27.8151 0.7474 41.1977 49.8418 40.0503 18.9573 161.4520 8.0067 51.9818 1.0001 0.2046 1.3705 25.8600 31.3847 4.4729 0.2452 4.2473 0.8374 0.6262 20.1054 4.9316 14.2569 42.3738 0.0560 5.6050 55.1566 9.3681 3.3002 3.2511 3.8936 5.3761 1.5541 3.5771 16.6479 13.5291 122.3999 5.5467 4.7675 1.1527 35.6036 6.7619 1.3359 7.1332 2.1596 5.3358 2.3077 21.5426 3.7087 1.5392 15.6435 16 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 0.00 -0.18 0.18 -0.04 -0.04 0.00 -0.05 -0.10 -0.11 0.01 0.00 -0.10 0.05 0.08 -0.03 0.01 -0.04 -0.04 0.01 0.16 0.05 -0.04 0.07 -0.09 0.07 -0.06 0.07 0.05 -0.06 -0.08 -0.05 0.25 0.08 -0.04 0.16 -0.06 0.07 0.26 0.02 0.02 -0.11 0.14 0.03 -0.10 -0.01 -0.06 -0.13 0.10 -0.02 0.01 -0.17 0.03 0.16 0.10 -0.09 0.00 -0.15 0.10 -0.05 0.10 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