Gaussian 09 GINC-KIMIK2021 CBGUSER 000077446 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.14760319999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17769.inp" -scrdir="/scratch/" chk=000077446.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077446 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 5 4 5 17 18 7 8 6 9 10 11 12 19 14 20 15 21 13 22 13 23 24 16 25 16 26 27 1.3404 1.2484 1.5092 1.5388 1.0971 1.0968 1.3863 1.3862 1.4541 1.3951 1.395 1.3949 1.395 1.0862 1.3949 1.0851 1.3949 1.0868 1.3949 1.086 1.3948 1.0861 1.086 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 1 1 4 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 4 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 114.2852 108.7535 108.6625 108.5137 108.7874 107.6427 119.5183 119.2336 121.2481 119.4669 120.6205 119.9126 119.9993 120.0043 119.9964 121.0556 119.5728 119.3716 119.3783 121.1921 119.4293 120.0023 122.6405 117.3571 119.9917 121.4372 118.5711 120.0009 119.9849 120.0142 119.9974 120.005 119.9976 120.0038 119.9962 120.0 120.0032 120.0397 119.9572 120.0087 120.0213 119.97 119.9978 120.003 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 1 1 4 4 4 4 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 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 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 1 11 1 11 12 19 12 19 9 10 9 10 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 27 89.9763 -89.9924 -148.6187 31.4125 -31.7139 148.3174 1.3814 -178.5285 -120.1556 59.9345 123.003 -56.9069 -0.0286 -179.9783 179.9395 -0.0102 179.9744 0.1283 0.0062 -179.8399 -179.9065 0.0645 0.0023 179.9734 179.9894 -0.1337 0.0183 179.8952 -179.9796 0.0132 -0.0085 179.9843 -179.9423 0.0355 0.0082 179.986 -0.0003 -179.96 179.8486 -0.1111 -0.0243 179.9662 -179.9076 0.0829 0.0046 179.9967 -179.9884 0.0037 -0.0024 179.9749 -179.9802 -0.0028 -0.0016 -179.9789 179.9582 -0.0192 0.0204 -179.9975 -179.9701 0.012 -0.0106 -179.9927 179.9973 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 36415 LenC2= 6293 LenP2D= 21177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00253 0.01297 0.01665 0.01918 0.02124 0.02146 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02182 0.02213 0.02250 0.02336 0.03340 0.04830 0.06199 0.09904 0.12477 0.14062 0.15613 0.15994 0.15999 0.16000 0.16001 0.16002 0.16008 0.16079 0.17817 0.21210 0.21920 0.22003 0.22027 0.22372 0.23680 0.24392 0.24995 0.25186 0.25351 0.27036 0.29650 0.31081 0.33954 0.34027 0.35070 0.35199 0.35231 0.35262 0.35266 0.35267 0.35277 0.35355 0.35483 0.37681 0.38704 0.42221 0.42745 0.43091 0.43253 0.46028 0.46411 0.46485 0.46709 0.46832 0.47031 0.48190 0.50183 0.83344 RFO step: Lambda=-1.42311543D-08. 1 2 3 0.00746533 0.00002339 0.00000000 0.00001423 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.67460 2.38439 2.85665 2.92241 2.09236 2.09198 2.66520 2.67561 2.84367 2.68612 2.68753 2.65000 2.67147 2.07189 2.66704 2.06905 2.66125 2.06947 2.67148 2.06702 2.67212 2.06905 2.06921 2.67279 2.07006 2.67646 2.07001 2.07074 1.98060 1.92245 1.92899 1.88637 1.87912 1.86177 2.10976 2.14074 2.03253 2.11676 2.11063 2.05577 2.14384 2.06085 2.07850 2.05537 2.06254 2.16524 2.11792 2.07378 2.09147 2.10063 2.10432 2.07823 2.10350 2.05947 2.12021 2.06124 2.09295 2.12899 2.09590 2.09201 2.09528 2.09353 2.08842 2.10123 2.09610 2.09323 2.09385 2.09462 2.09446 2.09410 2.09302 2.09431 2.09586 1.37124 -1.75129 -2.79451 0.36615 -0.74161 2.41905 0.04221 -3.10674 -2.09532 1.03892 2.18285 -0.96610 0.02400 -3.12668 -3.13552 -0.00301 3.12557 -0.00974 0.00225 -3.13305 3.12636 -0.01474 -0.00790 3.13419 -3.14003 0.00279 0.00106 -3.13930 3.14104 -0.00181 -0.00008 3.14025 3.13507 -0.00996 0.00260 3.14076 -0.00122 -3.14047 3.13402 -0.00523 -0.00126 -3.14108 3.13912 -0.00070 -0.00070 3.13996 -3.14099 -0.00033 -0.00135 3.13876 -3.13943 0.00068 0.00073 -3.13937 3.13997 -0.00012 0.00047 -3.14014 3.14029 -0.00032 0.00051 3.14111 -3.14016 0.00045 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00001 0.00001 -0.00003 0.00002 -0.00008 -0.00005 0.00007 0.00004 0.00000 0.00000 0.00007 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00009 -0.00014 -0.00021 0.00010 0.00001 0.00028 -0.00023 -0.00005 0.00012 -0.00001 -0.00011 -0.00002 0.00001 0.00001 0.00015 -0.00016 0.00002 0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.01101 0.01116 0.01090 0.01105 0.01088 0.01103 -0.00047 -0.00057 -0.00053 -0.00063 -0.00048 -0.00058 -0.00017 -0.00006 -0.00031 -0.00020 -0.00005 0.00005 0.00009 0.00018 0.00117 0.00113 0.00127 0.00123 -0.00009 0.00000 -0.00004 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00026 0.00027 0.00015 0.00016 0.00006 0.00004 -0.00003 -0.00006 0.00009 0.00006 0.00000 -0.00002 0.00008 0.00006 0.00009 0.00007 0.00002 0.00000 0.00001 0.00000 -0.00012 -0.00011 -0.00009 -0.00008 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00006 0.00005 0.00009 -0.00004 -0.00001 -0.00008 -0.00005 -0.00011 -0.00008 0.00008 0.00007 0.00004 0.00003 -0.00007 -0.00005 -0.00003 -0.00001 -0.00008 -0.00011 -0.00011 -0.00014 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00001 0.00002 -0.00002 0.00002 -0.00007 -0.00005 0.00008 0.00005 0.00000 -0.00001 0.00008 -0.00010 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00008 -0.00016 -0.00016 0.00003 0.00004 0.00029 -0.00026 -0.00003 0.00013 0.00000 -0.00014 -0.00003 0.00002 0.00001 0.00016 -0.00016 0.00000 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01096 0.01115 0.01093 0.01112 0.01093 0.01111 -0.00052 -0.00059 -0.00061 -0.00068 -0.00060 -0.00067 -0.00010 0.00000 -0.00028 -0.00017 -0.00012 -0.00001 0.00006 0.00017 0.00109 0.00102 0.00116 0.00109 -0.00012 -0.00003 -0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00006 0.00025 0.00027 0.00014 0.00017 0.00008 0.00005 -0.00003 -0.00006 0.00010 0.00006 0.00001 -0.00003 0.00008 0.00005 0.00010 0.00007 0.00001 -0.00001 -0.00002 -0.00003 -0.00011 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 2.67473 2.38440 2.85667 2.92240 2.09238 2.09190 2.66515 2.67569 2.84372 2.68612 2.68753 2.65008 2.67138 2.07188 2.66705 2.06906 2.66126 2.06947 2.67143 2.06702 2.67217 2.06905 2.06921 2.67279 2.07006 2.67645 2.07001 2.07074 1.98075 1.92253 1.92883 1.88621 1.87916 1.86181 2.11005 2.14048 2.03251 2.11689 2.11063 2.05564 2.14381 2.06087 2.07851 2.05553 2.06238 2.16524 2.11795 2.07374 2.09148 2.10062 2.10432 2.07824 2.10350 2.05949 2.12019 2.06125 2.09293 2.12900 2.09590 2.09202 2.09526 2.09352 2.08843 2.10123 2.09611 2.09323 2.09385 2.09462 2.09446 2.09410 2.09302 2.09431 2.09586 1.38220 -1.74014 -2.78358 0.37726 -0.73068 2.43016 0.04170 -3.10733 -2.09593 1.03823 2.18226 -0.96677 0.02391 -3.12667 -3.13580 -0.00319 3.12545 -0.00974 0.00231 -3.13288 3.12745 -0.01372 -0.00674 3.13528 -3.14015 0.00276 0.00102 -3.13926 3.14106 -0.00181 -0.00012 3.14019 3.13532 -0.00969 0.00274 3.14092 -0.00114 -3.14042 3.13399 -0.00529 -0.00116 -3.14102 3.13913 -0.00073 -0.00062 3.14002 -3.14089 -0.00026 -0.00134 3.13875 -3.13945 0.00064 0.00061 -3.13947 3.13989 -0.00020 0.00041 -3.14018 3.14026 -0.00033 0.00048 3.14107 -3.14016 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.023521 0.007466 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.894223e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 5 4 5 17 18 7 8 6 9 10 11 12 19 14 20 15 21 13 22 13 23 24 16 25 16 26 27 1.4153 1.2618 1.5117 1.5465 1.1072 1.107 1.4104 1.4159 1.5048 1.4214 1.4222 1.4023 1.4137 1.0964 1.4113 1.0949 1.4083 1.0951 1.4137 1.0938 1.414 1.0949 1.095 1.4144 1.0954 1.4163 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 1 1 4 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 4 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 113.4801 110.1484 110.523 108.0808 107.6658 106.6716 120.8805 122.6556 116.4555 121.2812 120.9303 117.7871 122.8332 118.0777 119.0891 117.7639 118.1749 124.0593 121.3478 118.8189 119.8323 120.3573 120.5686 119.0741 120.522 117.9991 121.4789 118.1006 119.917 121.9821 120.0861 119.8631 120.0506 119.9505 119.6578 120.3917 120.0976 119.9333 119.969 120.013 120.0038 119.9832 119.9211 119.9951 120.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 1 1 4 4 4 4 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 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 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 1 11 1 11 12 19 12 19 9 10 9 10 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 78.5663 -100.3412 -160.1137 20.9787 -42.4912 138.6013 2.4186 -178.0031 -120.0528 59.5255 125.0682 -55.3535 1.3754 -179.1454 -179.652 -0.1727 179.0818 -0.5579 0.1291 -179.5107 179.1272 -0.8445 -0.4527 179.5756 -179.9107 0.16 0.0607 -179.8686 179.9681 -0.1039 -0.0046 179.9233 179.6262 -0.5707 0.1489 179.952 -0.0698 -179.9357 179.5664 -0.2996 -0.072 -179.9704 179.8583 -0.0401 -0.0401 179.9067 -179.9655 -0.0187 -0.0774 179.8375 -179.8762 0.0387 0.0416 -179.8727 179.9072 -0.007 0.0268 -179.9165 179.9252 -0.0182 0.0291 179.9724 -179.9177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687577 0.000000 2.826144 2.411680 0.000000 2.373939 2.788714 1.509162 0.000000 3.505969 1.248361 1.538788 2.560399 0.000000 4.574017 2.349935 2.591162 3.907517 1.454148 0.000000 1.340390 3.417271 2.502192 1.386289 3.376712 4.691838 0.000000 3.642372 3.396394 2.498486 1.386192 3.372971 4.703944 2.415995 0.000000 5.009149 3.602755 2.921726 4.420715 2.467655 1.395061 5.227159 5.251319 0.000000 5.563129 2.790772 3.870636 5.027339 2.467625 1.394953 5.727349 5.736998 2.416179 0.000000 2.363904 4.408582 3.783396 2.400952 4.606477 5.988919 1.394934 2.789711 6.591233 6.947042 0.000000 4.130181 4.392421 3.781001 2.400970 4.603759 5.998428 2.789817 1.394955 6.610445 6.955002 2.415946 0.000000 3.635752 4.821076 4.281478 2.772319 5.110294 6.545994 2.416046 2.415948 7.185447 7.486318 1.394862 1.394778 0.000000 6.268029 4.764674 4.315701 5.815517 3.746679 2.416162 6.589454 6.618796 1.394851 2.789935 7.963281 7.987609 8.579216 0.000000 6.718871 4.184591 5.006957 6.288948 3.746600 2.415981 6.992783 7.010353 2.789681 1.394898 8.260135 8.275020 8.832714 2.415945 0.000000 7.022325 4.996813 5.185730 6.619998 4.244018 2.789871 7.362635 7.388738 2.415902 2.416208 8.706679 8.728781 9.316454 1.394748 1.394976 0.000000 3.805802 3.107408 1.097138 2.132117 2.154932 2.860303 3.339317 2.615981 2.873708 4.173685 4.492480 3.984383 4.748045 4.191853 5.170317 5.177723 0.000000 2.463832 3.125607 1.096777 2.130681 2.158208 2.843805 2.621054 3.334531 2.836679 4.163758 3.988608 4.489834 4.748975 4.153982 5.152091 5.148168 1.770885 0.000000 4.529633 3.565004 2.713627 2.158928 3.437082 4.590535 3.404120 1.086199 5.071000 5.589037 3.875869 2.148188 3.396391 6.365351 6.785287 7.119075 2.431788 3.679278 0.000000 4.678705 3.971964 2.561320 4.044000 2.729375 2.180999 4.856813 4.882812 1.085142 3.416533 6.212072 6.232470 6.798263 2.124678 3.873992 3.380680 2.339360 2.292081 4.734359 0.000000 5.673248 2.515609 4.240547 5.141237 2.709357 2.169857 5.760458 5.760872 3.410502 1.086754 6.851127 6.851467 7.335986 3.876442 2.139331 3.391178 4.667124 4.667837 5.667255 4.334509 0.000000 2.608920 5.168843 4.654423 3.386552 5.409016 6.739538 2.153900 3.875666 7.336706 7.644643 1.085955 3.400122 2.154146 8.674726 8.936600 9.395104 5.439006 4.688392 4.961821 6.966890 7.516303 0.000000 5.216295 5.144395 4.651246 3.386824 5.405087 6.754774 3.875935 2.154267 7.367671 7.657658 3.400176 1.086118 2.154029 8.714705 8.961233 9.431746 4.682451 5.435330 2.471806 6.999552 7.516939 4.297092 0.000000 4.514364 5.787068 5.367522 3.858364 6.161723 7.605537 3.400206 3.400156 8.269886 8.502219 2.154029 2.153995 1.086044 9.663210 9.862760 10.383616 5.812519 5.813770 4.291745 7.880713 8.290489 2.481032 2.480821 0.000000 6.837722 5.720293 4.925385 6.431556 4.620133 3.400695 7.195424 7.229633 2.154548 3.876060 8.575194 8.603958 9.201058 1.086125 3.399942 2.153578 4.673958 4.630377 6.953178 2.437339 4.962542 9.274579 9.322165 10.286423 0.000000 7.560663 4.846516 5.976548 7.180178 4.619945 3.400417 7.843076 7.858612 3.875808 2.154396 9.060673 9.074121 9.618062 3.399993 1.086127 2.153921 6.175511 6.160956 7.626817 4.960041 2.458089 9.706484 9.728939 10.617796 4.296501 0.000000 8.035852 6.061899 6.241445 7.690867 5.330009 3.875861 8.423211 8.452241 3.400054 3.400297 9.775623 9.800665 10.397706 2.153954 2.154119 1.085990 6.186198 6.154857 8.149559 4.270347 4.283990 10.447803 10.489689 11.466574 2.480152 2.480530 0.000000 1.5287616 0.2443131 0.2384858 -9.91988 -9.91986 -9.91703 -9.91677 -9.91567 -9.91473 -9.91109 -9.90705 -9.90658 -9.90570 -9.90182 -1.13740 -0.95855 -0.80319 -0.79597 -0.72815 -0.70787 -0.69547 -0.68325 -0.64920 -0.58788 -0.56621 -0.56210 -0.54397 -0.51107 -0.48786 -0.46654 -0.45165 -0.43711 -0.43175 -0.41852 -0.40819 -0.40328 -0.39748 -0.39403 -0.39029 -0.37130 -0.35668 -0.35063 -0.34370 -0.32673 -0.32383 -0.31828 -0.31264 -0.31171 -0.29592 -0.24596 -0.24211 -0.23003 -0.21831 -0.20111 -0.09633 -0.04937 -0.03854 -0.02964 -0.00278 0.06803 0.08698 0.09200 0.10623 0.10810 0.12290 0.12854 0.13293 0.13643 0.14277 0.14543 0.15554 0.16457 0.16537 0.17617 0.19656 0.20488 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0.000000 3.702917 4.886771 4.370344 2.859152 5.169327 6.651614 2.415066 2.449928 7.351318 7.585770 1.413686 1.414024 0.000000 6.293282 4.867565 4.412732 5.914675 3.855859 2.457661 6.703377 6.819717 1.411339 2.826240 8.095984 8.197046 8.759152 0.000000 6.549516 4.236138 5.070179 6.351976 3.814931 2.457677 6.983532 7.240182 2.828605 1.408274 8.271579 8.495307 8.954362 2.450480 0.000000 6.959688 5.081799 5.276365 6.711387 4.342924 2.838993 7.426909 7.615818 2.448345 2.446333 8.789182 8.955448 9.478258 1.414377 1.416319 0.000000 3.895802 3.144186 1.107229 2.159671 2.163422 2.859274 3.429333 2.692110 2.922316 4.194967 4.626803 4.093396 4.882949 4.264738 5.218313 5.248759 0.000000 2.597855 3.165725 1.107027 2.164265 2.157812 2.822239 2.751877 3.383147 2.865408 4.163112 4.120617 4.568667 4.863063 4.206200 5.176307 5.196015 1.776164 0.000000 4.581398 3.883760 2.777674 2.168729 3.659225 4.833858 3.400248 1.096399 5.272647 5.906038 3.924868 2.177771 3.441934 6.593867 7.108787 7.407851 2.467211 3.693318 0.000000 4.784879 4.064815 2.632440 4.117106 2.812620 2.191405 4.994732 5.008942 1.094895 3.450176 6.368299 6.379733 6.960266 2.166216 3.923403 3.433904 2.382192 2.318929 4.842094 0.000000 5.324492 2.461816 4.205824 5.104472 2.669054 2.164300 5.594627 5.924242 3.432634 1.095115 6.715880 6.996468 7.345856 3.921049 2.189329 3.448988 4.628900 4.609707 5.959011 4.342590 0.000000 2.633245 5.018410 4.708405 3.460451 5.322259 6.695602 2.166327 3.921828 7.416297 7.532752 1.093819 3.452514 2.198403 8.757370 8.853580 9.403558 5.566308 4.812377 5.018193 7.103342 7.272403 0.000000 5.290383 5.397289 4.744071 3.453317 5.581582 6.973227 3.875064 2.176858 7.578994 7.931344 3.440784 1.094893 2.179181 8.950738 9.248843 9.706231 4.787802 5.506680 2.504286 7.147572 7.750999 4.363149 0.000000 4.587985 5.856595 5.465263 3.954131 6.227064 7.718394 3.410765 3.444359 8.443815 8.606326 2.174719 2.182904 1.094980 9.850652 9.987766 10.550637 5.959833 5.936645 4.349009 8.052223 8.304618 2.534959 2.516270 0.000000 6.940709 5.837832 5.041050 6.549993 4.742525 3.449206 7.359404 7.423865 2.175945 3.921666 8.755371 8.814135 9.406103 1.095426 3.443203 2.179063 4.767248 4.705113 7.150448 2.490014 5.016458 9.419996 9.545120 10.500381 0.000000 7.349620 4.887128 6.039720 7.240561 4.683728 3.449418 7.808337 8.099976 3.924006 2.173924 9.042293 9.302186 9.727191 3.442968 1.095402 2.180944 6.227005 6.188023 7.978380 5.018790 2.527933 9.578611 10.037156 10.728167 4.348089 0.000000 7.990413 6.153394 6.345119 7.794361 5.438628 3.934781 8.503113 8.689354 3.440613 3.439120 9.870488 10.038455 10.570976 2.179643 2.182344 1.095788 6.271948 6.217090 8.446946 4.335597 4.358246 10.467153 10.775830 11.644639 2.509390 2.513023 0.000000 1.5238274 0.2366848 0.2332361 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= 178 178 178 178 178 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 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= 7021 NPrTT= 36415 LenC2= 6268 LenP2D= 21026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -713.974381364986 -713.976420894639 -0.002039529654 -714.154584710460 -0.178163815820 -714.156128231115 -0.001543520655 -714.224063887383 -0.067935656269 -714.234926213631 -0.010862326247 -714.235531587197 -0.000605373566 -714.235618080072 -0.000086492875 -714.235620903204 -0.000002823132 -714.235634937238 -0.000014034034 -714.235634969407 -0.000000032169 -714.235635120836 -0.000000151428 -714.235635189619 -0.000000068784 -714.235635201687 -0.000000012067 -714.235635203139 -0.000000001452 -714.235635203166 -0.000000000027 -714.235635203179 -0.000000000013 -714.235635203 17 7.116443913906e+02 -3.631296438379e+03 1.223675038684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68311745e-01 1.98218197e-02 1.06384779e+00 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 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025087323 0.040880520 -0.015241369 0.009558808 -0.013038867 -0.020835204 0.000329765 0.002793717 0.000946273 -0.040813809 0.005076899 0.007580651 0.022275200 0.002235177 0.002674525 0.003403950 0.003996316 0.007635964 0.036158533 -0.037818924 0.008897990 0.011224593 -0.009363593 0.002075215 -0.007398943 0.008215291 0.013820962 -0.009892984 -0.008090003 -0.014396508 0.006920156 0.012823607 -0.008858087 0.006108829 -0.013042858 0.005399933 0.008173043 -0.001192000 -0.001824288 -0.002955232 0.005610375 0.009297048 -0.003533528 -0.004706922 -0.008244529 -0.013148038 0.002092080 0.002490717 -0.003449250 -0.000899733 0.005910694 -0.004863402 0.005665026 0.002110264 -0.005536798 -0.002404491 0.002719070 0.006720050 0.001054791 0.002050069 0.007487886 -0.001572756 -0.002157994 0.002112791 0.005287422 -0.003691677 0.003165184 -0.005193244 0.001917510 0.005847879 -0.000022490 -0.001795594 -0.002314242 0.003132460 0.005047675 -0.003793257 -0.002387772 -0.004408985 -0.006699861 0.000869971 0.000879675 0.040880520 0.011561331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.248944175701 -714.249661895077 -0.000717719377 -714.249659102367 0.000002792710 -714.249664307082 -0.000005204715 -714.249650136449 0.000014170633 -714.249648940557 0.000001195892 -714.249650502703 -0.000001562146 -714.249650482705 0.000000019998 -714.249650527358 -0.000000044653 -714.249650529375 -0.000000002016 -714.249650529449 -0.000000000074 -714.249650529465 -0.000000000016 -714.249650529473 -0.000000000008 -714.249650529 13 7.106405441260e+02 -3.604373475486e+03 1.210869202427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -24.269388 -18.757112 -9.994802 -9.985314 -9.928203 -9.928075 -9.925883 -9.924911 -9.922494 -9.920906 -9.920265 -9.917992 -9.916408 -9.915679 -9.915630 -9.911455 -1.096510 -0.953723 -0.792139 -0.790383 -0.726253 -0.700719 -0.689861 -0.680855 -0.650336 -0.581813 -0.562004 -0.557571 -0.541280 -0.504772 -0.477157 -0.465723 -0.444070 -0.432771 -0.427594 -0.414158 -0.405029 -0.394561 -0.391313 -0.387807 -0.384190 -0.375229 -0.357134 -0.345215 -0.338296 -0.327767 -0.323414 -0.315378 -0.313001 -0.310105 -0.300539 -0.243133 -0.239467 -0.232808 -0.220069 -0.206104 -0.099081 -0.051880 -0.046140 -0.038157 -0.011598 0.046978 0.082436 0.084776 0.096308 0.096890 0.117804 0.120737 0.127900 0.131537 0.134560 0.137479 0.150810 0.157256 0.160395 0.163441 0.187743 0.197685 0.203704 0.207706 0.218266 0.237045 0.246881 0.253923 0.262148 0.267299 0.270613 0.277972 0.290263 0.300401 0.306997 0.314789 0.320096 0.335768 0.339385 0.345180 0.346587 0.354535 0.361073 0.365744 0.371715 0.374984 0.380880 0.387267 0.393338 0.395618 0.402796 0.404987 0.409768 0.418619 0.430281 0.431986 0.447107 0.459896 0.482813 0.486119 0.491182 0.504765 0.514720 0.529165 0.541551 0.567780 0.582038 0.596173 0.605620 0.608765 0.617856 0.621226 0.645580 0.657380 0.697863 0.710532 0.727232 0.756662 0.796546 0.825391 0.866367 0.886532 0.893075 0.902551 0.912737 0.927001 0.949309 0.957083 0.969507 0.972366 0.998000 1.011122 1.041181 1.044775 1.056761 1.085120 1.108037 1.124044 1.148277 1.189326 1.192319 1.210801 1.270807 1.281067 1.318869 1.407991 1.451388 1.478066 1.682272 1.945378 22.257290 22.371591 22.494717 22.516369 22.540383 22.561237 22.589700 22.618893 22.646354 22.662851 22.674078 22.689051 22.761865 22.768980 41.545695 52.998430 37.167854 29.116835 15.955904 15.956170 15.954370 15.953731 15.954525 15.956061 15.955517 15.954443 15.955705 15.954544 15.955918 15.954273 15.955392 15.955990 3.671749 2.623964 1.530195 1.546854 1.542980 1.628587 1.620562 1.763140 1.643198 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-0.03459 -0.03027 0.00981 -0.00890 0.00005 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13098 0.86133 1.02491 0.91808 1.33810 1.22103 1.35788 0.46266 0.41079 0.47867 1.13255 0.85913 0.97759 0.86920 1.31449 0.97619 1.07179 0.41638 0.31973 0.26330 1.17420 0.81408 0.71803 0.74831 0.86625 0.93550 0.90492 0.10048 0.22890 0.18693 1.17434 0.81394 0.75122 0.39582 0.89132 0.87306 0.83638 -0.11214 -0.03238 0.06071 1.17466 0.81373 0.79231 0.36714 0.91926 0.70215 0.82562 0.03078 0.15732 0.08008 1.17438 0.81388 0.75403 0.46677 0.89791 0.80954 0.89353 -0.09170 0.13832 -0.15179 1.17453 0.81379 0.77839 0.35988 0.88856 0.75072 0.84537 -0.02671 0.09688 0.12729 1.17441 0.81404 0.75453 0.53970 0.91091 0.86448 0.83155 0.08178 0.16008 0.24032 1.17439 0.81400 0.75338 0.57095 0.93213 0.78109 0.89522 0.04086 0.21525 0.15537 1.17441 0.81401 0.75643 0.55908 0.92285 0.77013 0.90761 0.05349 0.20817 0.17954 1.17434 0.81411 0.74991 0.55052 0.89416 0.89010 0.84777 0.08828 0.14886 0.21716 1.17440 0.81417 0.75365 0.52174 0.90488 0.87930 0.82507 0.04667 0.16219 0.15835 1.17442 0.81416 0.75604 0.52792 0.92831 0.85558 0.81728 0.14387 0.04561 0.13889 1.17441 0.81411 0.75392 0.53322 0.91539 0.79055 0.90112 0.00670 0.22219 0.13800 1.17441 0.81414 0.75575 0.52945 0.92619 0.78437 0.89502 0.03618 0.20420 0.10664 1.17445 0.81414 0.75984 0.52967 0.94268 0.77036 0.87896 0.14672 0.18526 0.01920 0.50732 0.25023 0.50484 0.23537 0.51578 0.24960 0.51876 0.23432 0.50942 0.21186 0.50973 0.23771 0.51544 0.25610 0.51514 0.25205 0.51551 0.25323 0.51513 0.25036 0.51523 0.25052 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 F O C C C C C C C C C C C C C C H H H H H H H H H H H -0.204441 -0.200344 -0.677580 0.347723 0.136951 0.295127 0.191302 -0.371791 -0.332647 -0.345735 -0.375197 -0.240412 -0.202091 -0.249612 -0.226353 -0.221278 0.242445 0.259789 0.234615 0.246925 0.278725 0.252566 0.228462 0.232816 0.231264 0.234514 0.234257 0.00000 -5.34443551e-01 -6.78851355e-02 1.16026403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3584 -0.1725 2.9491 3.2515 -68.4526 -94.8889 -90.1898 -3.4911 -0.7044 -0.5559 16.0578 -10.3785 -5.6793 -3.4911 -0.7044 -0.5559 -10.3703 -1.6504 -0.7978 11.8383 -4.8376 -19.9673 -13.7378 3.1952 7.7531 -24.1288 -4511.9585 -481.1533 -522.0310 -15.7423 -67.7073 40.8922 0.4686 -6.2961 15.2126 -983.5167 -945.0952 -156.9007 11.1408 14.0981 16.5758 0 -714.2496505 2.64E-9 5.9E-6 11.9385845,-7.7161453,-4.2224393,-2.5955788,-0.5237397,-0.4133004 C01 [X(C14H11F1O1)] -0.5344436 -0.0678851 1.160264 @ 0.000009197 0.000008468 0.000004734 -0.000006933 -0.000001941 0.000007002 -0.000008515 -0.000024185 0.000011367 0.000011193 0.000014814 -0.000014137 0.000010564 -0.000000912 -0.000010550 -0.000010164 -0.000002137 0.000002179 -0.000012141 -0.000000974 0.000001871 -0.000002085 -0.000005442 0.000007131 0.000007507 -0.000005429 -0.000005589 0.000007790 0.000001489 0.000000757 0.000004904 0.000001388 0.000000117 -0.000005223 0.000000795 0.000002257 0.000001136 0.000006730 0.000004919 -0.000002423 -0.000000055 -0.000002131 -0.000000660 -0.000002520 -0.000002002 -0.000000783 -0.000002798 -0.000001356 0.000002738 0.000008418 0.000001166 -0.000006186 0.000006032 -0.000008009 0.000001427 0.000002094 0.000000391 -0.000000802 0.000000926 0.000000445 -0.000000659 -0.000001899 -0.000000962 0.000000429 0.000001228 0.000001845 0.000001332 0.000001569 0.000001928 0.000000395 0.000001884 0.000002739 -0.000002037 -0.000001692 -0.000001634 0.000000569 -0.000003170 -0.000001968 -0.000000573 -0.000002684 -0.000002511 203.14760319999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000077446 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.14760319999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14540.inp" -scrdir="/scratch/" chk=000077446-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 000077446 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000070 0.000028 0.027540 0.012698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.367772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.6140897484 182 428 182 56 56 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 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.433605 0.000000 2.846056 2.451530 0.000000 2.419096 2.821285 1.511674 0.000000 3.326057 1.261765 1.546474 2.557267 0.000000 4.435307 2.410052 2.612623 3.938058 1.504807 0.000000 1.415337 3.302958 2.542202 1.410365 3.305843 4.680188 0.000000 3.693605 3.611894 2.568977 1.415870 3.521737 4.880605 2.402719 0.000000 5.028611 3.705814 3.001500 4.503887 2.569903 1.421432 5.327889 5.431572 0.000000 5.348732 2.828041 3.906603 5.067177 2.510301 1.422181 5.679291 5.953417 2.451261 0.000000 2.417424 4.342966 3.857129 2.484138 4.580024 6.011465 1.402319 2.828490 6.714944 6.928669 0.000000 4.195500 4.578955 3.866946 2.466935 4.735756 6.170563 2.780187 1.413682 6.799732 7.159118 2.448258 0.000000 3.702917 4.886771 4.370344 2.859152 5.169328 6.651615 2.415067 2.449928 7.351319 7.585770 1.413686 1.414024 0.000000 6.293282 4.867565 4.412732 5.914674 3.855859 2.457661 6.703376 6.819717 1.411338 2.826241 8.095984 8.197046 8.759152 0.000000 6.549516 4.236139 5.070179 6.351976 3.814931 2.457677 6.983532 7.240182 2.828604 1.408275 8.271579 8.495307 8.954362 2.450480 0.000000 6.959687 5.081800 5.276364 6.711387 4.342924 2.838993 7.426908 7.615818 2.448344 2.446333 8.789182 8.955447 9.478258 1.414377 1.416320 0.000000 3.895802 3.144187 1.107230 2.159672 2.163422 2.859275 3.429334 2.692111 2.922316 4.194966 4.626803 4.093397 4.882950 4.264737 5.218313 5.248758 0.000000 2.597855 3.165725 1.107027 2.164265 2.157811 2.822239 2.751876 3.383148 2.865409 4.163112 4.120617 4.568666 4.863063 4.206200 5.176307 5.196015 1.776164 0.000000 4.581398 3.883760 2.777674 2.168729 3.659226 4.833859 3.400247 1.096399 5.272647 5.906038 3.924868 2.177770 3.441934 6.593867 7.108788 7.407851 2.467211 3.693318 0.000000 4.784879 4.064815 2.632439 4.117106 2.812620 2.191406 4.994732 5.008942 1.094896 3.450176 6.368299 6.379733 6.960266 2.166215 3.923403 3.433903 2.382191 2.318929 4.842094 0.000000 5.324491 2.461816 4.205823 5.104472 2.669053 2.164300 5.594626 5.924242 3.432634 1.095115 6.715880 6.996468 7.345856 3.921049 2.189329 3.448988 4.628899 4.609707 5.959011 4.342590 0.000000 2.633246 5.018411 4.708406 3.460452 5.322260 6.695602 2.166327 3.921829 7.416298 7.532752 1.093820 3.452515 2.198403 8.757371 8.853580 9.403559 5.566309 4.812377 5.018193 7.103342 7.272404 0.000000 5.290383 5.397289 4.744072 3.453317 5.581582 6.973227 3.875065 2.176858 7.578994 7.931344 3.440784 1.094894 2.179182 8.950737 9.248843 9.706230 4.787803 5.506680 2.504286 7.147572 7.750998 4.363150 0.000000 4.587985 5.856595 5.465263 3.954131 6.227064 7.718394 3.410765 3.444359 8.443815 8.606326 2.174719 2.182904 1.094980 9.850652 9.987765 10.550637 5.959834 5.936645 4.349008 8.052223 8.304618 2.534959 2.516271 0.000000 6.940708 5.837832 5.041050 6.549992 4.742524 3.449205 7.359403 7.423864 2.175945 3.921665 8.755371 8.814135 9.406102 1.095426 3.443203 2.179063 4.767247 4.705113 7.150448 2.490013 5.016457 9.419996 9.545120 10.500381 0.000000 7.349619 4.887128 6.039719 7.240560 4.683727 3.449417 7.808337 8.099976 3.924005 2.173924 9.042293 9.302186 9.727191 3.442968 1.095402 2.180945 6.227004 6.188023 7.978381 5.018791 2.527933 9.578611 10.037156 10.728166 4.348090 0.000000 7.990414 6.153395 6.345119 7.794361 5.438628 3.934781 8.503113 8.689355 3.440613 3.439121 9.870488 10.038455 10.570977 2.179643 2.182345 1.095788 6.271948 6.217090 8.446946 4.335597 4.358246 10.467154 10.775831 11.644639 2.509390 2.513024 0.000000 C14H11FO 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 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,3,6,4,7,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5238275 0.2366848 0.2332361 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= 7021 NPrTT= 36415 LenC2= 6268 LenP2D= 21026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -714.007057258603 -713.986652207250 0.020405051353 -714.172140554456 -0.185488347206 -714.172665711754 -0.000525157299 -714.234067939371 -0.061402227617 -714.248824467785 -0.014756528414 -714.249533621485 -0.000709153700 -714.249626955053 -0.000093333568 -714.249631277691 -0.000004322638 -714.249688291464 -0.000057013773 -714.249688000016 0.000000291447 -714.249688529049 -0.000000529032 -714.249688547675 -0.000000018626 -714.249688571700 -0.000000024025 -714.249688573653 -0.000000001952 -714.249688573716 -0.000000000064 -714.249688573702 0.000000000014 -714.249688574 17 7.106402400669e+02 -3.604372937663e+03 1.210868919274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 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= 8.40D-15 1.19D-09 XBig12= 4.35D+02 1.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.09D+02 1.88D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 4.23D-01 7.76D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 1.92D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 3.48D-08 2.01D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 4.68D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.76D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.386 -1.565 114.999 17.050 -8.576 108.826 381.259 -12.394 236.278 53.258 -27.322 225.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.800S Fri Jun 9 17:41:03 2017 -24.26940 -18.75711 -9.99480 -9.98532 -9.92821 -9.92808 -9.92589 -9.92492 -9.92250 -9.92091 -9.92027 -9.91799 -9.91641 -9.91569 -9.91564 -9.91146 -1.09651 -0.95372 -0.79214 -0.79039 -0.72626 -0.70072 -0.68986 -0.68086 -0.65034 -0.58182 -0.56201 -0.55757 -0.54128 -0.50478 -0.47716 -0.46573 -0.44408 -0.43277 -0.42760 -0.41416 -0.40503 -0.39456 -0.39131 -0.38780 -0.38419 -0.37523 -0.35714 -0.34522 -0.33830 -0.32777 -0.32342 -0.31538 -0.31300 -0.31011 -0.30054 -0.24313 -0.23946 -0.23281 -0.22007 -0.20610 -0.09908 -0.05188 -0.04614 -0.03816 -0.01160 0.04696 0.08242 0.08477 0.09631 0.09688 0.11780 0.12074 0.12790 0.13153 0.13456 0.13748 0.15081 0.15725 0.16040 0.16344 0.18775 0.19769 0.20370 0.20770 0.21826 0.23705 0.24688 0.25390 0.26212 0.26726 0.27060 0.27793 0.29025 0.30040 0.30699 0.31483 0.32009 0.33575 0.33939 0.34518 0.34659 0.35453 0.36108 0.36573 0.37170 0.37498 0.38088 0.38724 0.39325 0.39562 0.40279 0.40498 0.40970 0.41861 0.43028 0.43198 0.44711 0.45989 0.48280 0.48612 0.49115 0.50473 0.51472 0.52914 0.54155 0.56779 0.58205 0.59619 0.60562 0.60875 0.61784 0.62123 0.64563 0.65747 0.69786 0.71053 0.72721 0.75667 0.79654 0.82538 0.86636 0.88650 0.89307 0.90255 0.91275 0.92696 0.94931 0.95709 0.96951 0.97235 0.99800 1.01110 1.04116 1.04478 1.05679 1.08509 1.10803 1.12402 1.14826 1.18932 1.19232 1.21080 1.27080 1.28106 1.31886 1.40799 1.45140 1.47806 1.68227 1.94539 22.25729 22.37159 22.49471 22.51636 22.54038 22.56123 22.58969 22.61889 22.64635 22.66285 22.67407 22.68905 22.76186 22.76898 41.54569 52.99842 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 F O C C C C C C C C C C C C C C H H H H H H H H H H H -0.204422 -0.200348 -0.677503 0.347568 0.137022 0.294899 0.191267 -0.371739 -0.332504 -0.345659 -0.375185 -0.240399 -0.202074 -0.249650 -0.226334 -0.221298 0.242420 0.259805 0.234601 0.246924 0.278715 0.252575 0.228466 0.232804 0.231269 0.234511 0.234269 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 F O C C C C C C C C C C C C C C -0.204422 -0.200348 -0.175277 0.347568 0.137022 0.294899 0.191267 -0.137138 -0.085580 -0.066944 -0.122610 -0.011932 0.030730 -0.018382 0.008177 0.012971 0.00000 -5.39100114e-01 1.03441643e+00 -5.24994516e-01 2.21386467e+02 -1.56465105e+00 1.14998984e+02 1.70500328e+01 -8.57602997e+00 1.08826139e+02 -2.6496 -0.0011 -0.0002 -0.0002 4.6025 10.0406 24.4205 25.6850 60.1378 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 24.3255 25.0218 60.1086 62.5310 147.9473 150.1007 180.8168 269.4458 281.6068 305.5261 399.2067 404.7059 417.6041 448.2088 453.2226 516.5804 529.5534 573.0032 577.5582 613.6569 651.7815 696.0990 713.1028 744.8430 760.3516 767.7052 798.0703 839.8442 858.1410 868.9310 917.2271 941.2965 956.5066 979.1298 979.8295 989.5930 991.1109 1011.4751 1027.5450 1032.0903 1085.3418 1087.7624 1163.8093 1169.1899 1173.6019 1178.1096 1188.6115 1213.1510 1229.4144 1281.4043 1302.0529 1319.2042 1387.6751 1389.3064 1435.8210 1436.4292 1447.5507 1479.6520 1484.0946 1576.4075 1593.1875 1601.5439 1615.1413 1628.7197 2988.6232 3044.5865 3128.6146 3128.9792 3138.5510 3143.9554 3149.8764 3159.2245 3162.5436 3169.7335 3178.5792 5.0282 6.6718 5.1606 5.1577 5.1338 5.6048 5.6944 3.7708 3.8796 6.2619 2.8097 3.1042 5.0018 3.5313 5.3308 6.1998 4.0695 3.0216 6.2281 6.4360 5.6028 1.8158 4.1193 5.0107 1.3594 1.7465 3.6118 2.8074 1.2536 1.9427 1.8041 1.3938 1.7211 3.9506 1.4101 6.2454 1.3803 1.3453 2.0408 2.0525 1.7923 2.0332 1.1104 2.0584 1.0731 1.1685 1.1317 2.2242 2.6362 1.4543 1.9191 1.3370 9.3594 8.2122 1.6441 2.2489 1.4771 2.2056 2.7183 6.5544 6.5703 6.7125 7.0333 7.9490 1.0599 1.0992 1.0876 1.0850 1.0880 1.0897 1.0925 1.0960 1.0953 1.1013 1.0991 0.0018 0.0025 0.0110 0.0119 0.0662 0.0744 0.1097 0.1613 0.1813 0.3444 0.2638 0.2996 0.5139 0.4180 0.6452 0.9748 0.6724 0.5845 1.2241 1.4280 1.4024 0.5184 1.2342 1.6379 0.4631 0.6065 1.3554 1.1667 0.5439 0.8642 0.8942 0.7276 0.9277 2.2315 0.7976 3.6035 0.7988 0.8109 1.2695 1.2881 1.2439 1.4174 0.8862 1.6579 0.8709 0.9556 0.9420 1.9287 2.3476 1.4069 1.9169 1.3709 10.6188 9.3391 1.9970 2.7340 1.8236 2.8451 3.5275 9.5967 9.8258 10.1441 10.8101 12.4238 5.5777 6.0030 6.2722 6.2590 6.3145 6.3461 6.3862 6.4451 6.4543 6.5191 6.5427 0.5396 1.1758 1.2511 1.7421 0.1150 1.3121 0.5456 5.2537 3.0613 5.6399 0.1322 1.9956 2.0666 4.4163 4.4269 9.8798 1.0513 10.7889 10.2639 0.6954 8.2068 49.6458 1.9380 3.1417 89.4624 58.5046 10.5153 14.9190 0.3948 4.1754 3.4689 3.8774 0.7661 57.9078 4.9314 2.6087 0.5259 0.3570 1.3516 10.2929 12.5221 21.0037 1.2808 17.3995 5.8916 7.5672 30.1491 138.2800 11.5572 43.4805 74.6226 17.2479 2.6600 0.0425 17.0113 23.0497 15.5072 6.8866 47.9357 64.9507 12.0603 47.7398 18.9391 1.4121 28.6767 3.1172 5.4923 0.3229 6.7649 11.2335 20.0902 19.4161 20.9319 22.7033 9.2078 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.18 0.01 0.17 0.01 0.06 0.03 0.01 0.14 0.08 0.01 0.07 0.03 0.01 0.07 0.04 0.02 0.01 0.00 -0.08 0.00 0.07 0.11 0.06 -0.07 0.01 0.10 0.06 0.02 -0.13 -0.10 -0.08 -0.07 0.01 0.12 -0.01 -0.14 0.02 -0.07 -0.09 0.02 0.05 0.02 0.03 -0.20 -0.14 0.02 -0.11 -0.08 0.04 0.15 0.19 -0.02 0.24 0.05 0.19 0.11 -0.11 0.01 0.23 0.14 0.03 -0.20 -0.14 -0.16 -0.11 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