Gaussian 09 GINC-KIMIK2070 CBGUSER 000014598 EM64L-G09RevD.01 20-Apr-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 209.1323031999999 0 1 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6355.inp" -scrdir="/scratch/" chk=000014598.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014598 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 15 15 16 16 16 15 14 16 14 7 13 23 6 8 17 18 9 10 9 11 14 19 20 21 12 22 12 24 25 15 26 27 28 29 30 31 32 1.3605 1.3661 1.4314 1.2233 1.4105 1.4302 1.0142 1.5068 1.5284 1.0981 1.0981 1.3872 1.3871 1.395 1.3949 1.5117 1.0963 1.0965 1.0859 1.3947 1.0863 1.395 1.0871 1.0861 1.5151 1.0959 1.0961 1.0943 1.0936 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 7 7 13 6 6 6 8 8 17 5 5 9 4 4 9 5 5 5 14 14 19 6 6 7 6 6 12 7 7 12 10 10 11 4 4 4 15 15 26 2 2 3 1 1 1 13 13 28 2 2 2 30 30 31 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 13 23 23 8 17 18 17 18 18 9 10 10 9 11 11 14 19 20 19 20 20 7 21 21 12 22 22 12 24 24 11 25 25 15 26 27 26 27 27 3 8 8 13 28 29 28 29 29 30 31 32 31 32 32 115.5019 122.8931 117.3042 119.8026 111.7226 109.6121 109.6989 110.1701 110.2211 105.2128 119.4565 119.4262 121.1173 120.0216 119.9834 119.995 111.9406 110.0595 109.9416 108.1 108.1092 108.6003 119.4384 118.727 121.8346 119.4483 121.1105 119.4411 119.9992 120.7271 119.2737 120.0018 120.001 119.9972 110.0942 110.9734 109.9836 108.7567 108.0677 108.9001 125.8944 108.8757 125.2299 109.036 107.7579 108.0301 111.7744 111.1511 108.9622 110.2473 108.1212 110.2416 108.7211 110.7187 108.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 14 14 14 13 13 23 23 7 7 7 23 23 23 8 8 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 9 9 4 4 11 11 4 4 9 9 5 5 19 19 20 20 6 6 22 22 7 7 24 24 4 4 4 26 26 26 27 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 16 16 16 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 8 30 31 32 9 11 9 11 15 26 27 15 26 27 9 10 9 10 9 10 14 19 20 14 19 20 14 19 20 7 21 7 21 12 22 12 22 6 21 6 21 12 24 12 24 2 3 2 3 2 3 11 25 11 25 10 25 10 25 1 28 29 1 28 29 1 28 29 0.0013 -179.9434 -61.2719 179.999 61.2704 0.0087 179.9994 179.9152 -0.0941 178.8761 -60.6648 59.9007 -1.0281 119.4309 -120.0035 -90.0037 89.9708 147.5855 -32.4399 32.5326 -147.4928 179.7989 -59.959 59.6252 -58.1103 62.1317 -178.284 57.5616 177.8036 -62.6121 179.9768 0.0736 0.0027 -179.9005 -179.9784 -0.0958 -0.0043 179.8783 179.9831 -0.1168 -0.0076 179.8925 -179.9766 0.0186 0.0141 -179.9907 -178.7716 1.2832 59.8498 -120.0954 -57.5339 122.5209 0.0108 179.9671 -179.8738 0.0826 -0.0157 -179.9721 179.989 0.0326 -59.6332 59.3956 -178.6171 178.5811 -62.39 59.5973 60.5072 179.536 -58.4767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7111 LenP2D= 23087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00091 0.00146 0.00315 0.00465 0.00500 0.00557 0.01501 0.01635 0.02089 0.02155 0.02158 0.02179 0.02184 0.02232 0.02236 0.02372 0.02504 0.04242 0.04387 0.04629 0.04876 0.05002 0.05439 0.05778 0.06040 0.06624 0.09123 0.09163 0.09531 0.10211 0.10690 0.12526 0.12822 0.13474 0.14782 0.15364 0.15825 0.15997 0.16016 0.16026 0.16059 0.16086 0.16166 0.16436 0.20670 0.21952 0.22198 0.22246 0.22512 0.22588 0.23023 0.23558 0.24604 0.25058 0.25670 0.26871 0.28240 0.29658 0.30406 0.31376 0.31928 0.33421 0.33877 0.34001 0.34044 0.34146 0.34225 0.34353 0.34422 0.34490 0.34620 0.35034 0.35182 0.35260 0.35384 0.35488 0.36860 0.41092 0.42078 0.42874 0.43504 0.45549 0.45798 0.46418 0.47577 0.47798 0.49472 0.52341 0.94163 RFO step: Lambda=-5.77668395D-08. 1 2 3 0.01863626 0.00033814 0.00000013 0.00029754 0.00000022 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.78576 2.64592 2.80409 2.36754 2.64912 2.75843 1.93063 2.87736 2.93288 2.09074 2.08746 2.67584 2.67786 2.69256 2.69671 2.87048 2.08505 2.09501 2.07138 2.67375 2.07168 2.65804 2.07363 2.07158 2.87974 2.09561 2.10473 2.08689 2.08588 2.08466 2.07666 2.08428 2.01788 2.16050 2.04713 2.01102 1.94695 1.92482 1.93788 1.89737 1.89161 1.86267 2.09362 2.10325 2.08566 2.13305 2.08107 2.06889 1.96193 1.94909 1.90785 1.90784 1.87845 1.85424 2.11467 2.06898 2.09953 2.08903 2.09459 2.09955 2.09757 2.08688 2.09864 2.11045 2.09198 2.08073 1.92428 1.92037 1.96177 1.87295 1.91238 1.86925 2.14069 1.93294 2.20944 1.89626 1.85290 1.86420 1.95053 1.95100 1.94351 1.92513 1.82869 1.92461 1.94018 1.90338 1.94120 -0.02512 3.10127 -1.05834 3.13540 1.04502 0.12615 -3.03546 2.87071 -0.29089 -2.92558 -0.86308 1.21840 0.60565 2.66815 -1.53355 -1.67917 1.42325 2.49373 -0.68703 0.43276 -2.74800 3.03342 -1.09802 0.94870 -1.12354 1.02821 3.07493 0.89472 3.04647 -1.19000 3.10950 -0.02941 0.00669 -3.13223 -3.09877 0.04721 0.00383 -3.13338 3.10740 -0.03692 -0.01432 3.12455 -3.11074 0.01585 0.01158 3.13817 2.66961 -0.48793 0.49495 -2.66259 -1.51180 1.61385 -0.00650 -3.14030 3.13070 -0.00310 -0.00135 3.13250 -3.12784 0.00601 -1.03607 1.00263 -3.08889 -3.12747 -1.08877 1.10289 1.13188 -3.11260 -0.92094 -0.00002 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-0.00007 0.00022 -0.00073 -0.00139 -0.01075 -0.01028 -0.01075 -0.00052 -0.00068 0.00068 0.00052 0.00134 0.00132 0.00133 0.00013 0.00011 0.00012 -0.00573 -0.00553 -0.00570 -0.00550 -0.00586 -0.00567 -0.00203 -0.00048 -0.00003 -0.00216 -0.00061 -0.00016 -0.00199 -0.00044 0.00001 0.00024 0.00012 0.00005 -0.00008 -0.00019 -0.00021 0.00001 -0.00001 -0.00023 -0.00010 -0.00007 0.00006 0.00018 0.00016 0.00002 0.00000 -0.02512 -0.02581 -0.02647 -0.02715 -0.02744 -0.02813 -0.00006 -0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00053 0.00043 0.00057 0.00055 0.00045 0.00059 0.00052 0.00042 0.00056 0.00002 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00004 -0.00008 0.00006 -0.00005 -0.00006 0.00010 0.00003 -0.00003 0.00000 0.00000 0.00000 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0.00004 0.00033 0.00013 -0.00003 -0.00010 0.00008 0.00005 -0.00004 -0.00019 -0.00033 0.00018 -0.00001 -0.00007 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00008 0.00001 -0.00005 0.00005 0.00020 0.00014 0.00001 0.00015 -0.00025 0.00006 -0.00005 -0.00023 0.00032 0.00008 -0.00013 0.00006 -0.00004 0.00003 0.00001 -0.00029 0.00053 -0.00131 0.00077 -0.00059 0.00090 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00012 0.00003 0.00001 0.00004 0.00005 -0.00002 -0.00004 0.00040 -0.00037 -0.00006 -0.00004 -0.00002 -0.00001 0.00007 0.00005 -0.00026 0.00010 0.00032 -0.00045 -0.00004 0.00034 -0.00087 -0.00107 -0.01401 -0.01340 -0.01402 -0.00051 -0.00045 0.00052 0.00058 0.00097 0.00096 0.00098 -0.00007 -0.00007 -0.00006 -0.00760 -0.00737 -0.00747 -0.00724 -0.00775 -0.00752 -0.00178 -0.00058 0.00002 -0.00203 -0.00083 -0.00023 -0.00180 -0.00061 -0.00001 0.00028 0.00037 0.00005 0.00015 -0.00020 -0.00021 0.00003 0.00002 -0.00004 -0.00013 -0.00010 -0.00020 0.00001 0.00007 0.00007 0.00013 -0.02584 -0.02605 -0.02690 -0.02711 -0.02804 -0.02824 -0.00006 -0.00006 -0.00005 -0.00005 0.00001 0.00001 -0.00005 -0.00005 0.00050 0.00040 0.00052 0.00050 0.00040 0.00052 0.00047 0.00037 0.00049 2.78589 2.64602 2.80398 2.36757 2.64903 2.75841 1.93063 2.87740 2.93321 2.09087 2.08743 2.67574 2.67794 2.69261 2.69667 2.87028 2.08472 2.09519 2.07137 2.67368 2.07168 2.65808 2.07363 2.07158 2.87975 2.09561 2.10470 2.08688 2.08587 2.08473 2.07667 2.08422 2.01794 2.16070 2.04727 2.01103 1.94710 1.92457 1.93795 1.89733 1.89137 1.86298 2.09370 2.10312 2.08571 2.13301 2.08111 2.06890 1.96164 1.94963 1.90654 1.90861 1.87786 1.85513 2.11463 2.06900 2.09955 2.08899 2.09461 2.09957 2.09758 2.08687 2.09863 2.11045 2.09200 2.08070 1.92416 1.92041 1.96179 1.87299 1.91243 1.86923 2.14066 1.93335 2.20907 1.89620 1.85286 1.86418 1.95052 1.95107 1.94357 1.92487 1.82879 1.92493 1.93973 1.90334 1.94155 -0.02598 3.10020 -1.07235 3.12201 1.03099 0.12564 -3.03590 2.87123 -0.29031 -2.92461 -0.86212 1.21938 0.60558 2.66807 -1.53361 -1.68676 1.41588 2.48626 -0.69427 0.42502 -2.75552 3.03164 -1.09860 0.94871 -1.12557 1.02738 3.07470 0.89292 3.04587 -1.19000 3.10978 -0.02904 0.00674 -3.13208 -3.09897 0.04699 0.00386 -3.13336 3.10736 -0.03705 -0.01442 3.12435 -3.11073 0.01593 0.01165 3.13831 2.64377 -0.51398 0.46805 -2.68970 -1.53984 1.58561 -0.00656 -3.14036 3.13065 -0.00315 -0.00134 3.13251 -3.12789 0.00596 -1.03557 1.00303 -3.08837 -3.12698 -1.08837 1.10341 1.13235 -3.11223 -0.92045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.113081 0.018668 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.866816e-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 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 15 15 16 16 16 15 14 16 14 7 13 23 6 8 17 18 9 10 9 11 14 19 20 21 12 22 12 24 25 15 26 27 28 29 30 31 32 1.4742 1.4002 1.4839 1.2528 1.4019 1.4597 1.0216 1.5226 1.552 1.1064 1.1046 1.416 1.4171 1.4248 1.427 1.519 1.1034 1.1086 1.0961 1.4149 1.0963 1.4066 1.0973 1.0962 1.5239 1.1089 1.1138 1.1043 1.1038 1.1032 1.0989 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 7 7 13 6 6 6 8 8 17 5 5 9 4 4 9 5 5 5 14 14 19 6 6 7 6 6 12 7 7 12 10 10 11 4 4 4 15 15 26 2 2 3 1 1 1 13 13 28 2 2 2 30 30 31 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 13 23 23 8 17 18 17 18 18 9 10 10 9 11 11 14 19 20 19 20 20 7 21 21 12 22 22 12 24 24 11 25 25 15 26 27 26 27 27 3 8 8 13 28 29 28 29 29 30 31 32 31 32 32 115.6162 123.7874 117.292 115.2231 111.552 110.284 111.0325 108.7116 108.3811 106.7229 119.9558 120.5072 119.4994 122.2147 119.2368 118.5389 112.4101 111.6747 109.3119 109.3112 107.6271 106.2399 121.1619 118.5436 120.2943 119.6925 120.0114 120.2956 120.1821 119.5691 120.2431 120.9201 119.8614 119.2171 110.2533 110.0292 112.4012 107.3122 109.5713 107.1 122.6527 110.7494 126.5914 108.6477 106.1633 106.8107 111.7574 111.7841 111.3552 110.3018 104.7764 110.2723 111.1643 109.0555 111.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 16 16 14 14 14 13 13 23 23 7 7 7 23 23 23 8 8 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 9 9 4 4 11 11 4 4 9 9 5 5 19 19 20 20 6 6 22 22 7 7 24 24 4 4 4 26 26 26 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 16 16 16 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 8 30 31 32 9 11 9 11 15 26 27 15 26 27 9 10 9 10 9 10 14 19 20 14 19 20 14 19 20 7 21 7 21 12 22 12 22 6 21 6 21 12 24 12 24 2 3 2 3 2 3 11 25 11 25 10 25 10 25 1 28 29 1 28 29 1 28 -1.4391 177.6897 -60.6385 179.6453 59.875 7.2276 -173.9189 164.4796 -16.6669 -167.6231 -49.451 69.8094 34.7014 152.8735 -87.8661 -96.2091 81.5465 142.8804 -39.364 24.7956 -157.4488 173.802 -62.9116 54.3564 -64.3742 58.9122 176.1803 51.2638 174.5501 -68.1818 178.1614 -1.685 0.3831 -179.4633 -177.5465 2.7047 0.2193 -179.5295 178.0408 -2.1154 -0.8204 179.0234 -178.2322 0.9083 0.6636 179.8041 152.9574 -27.9563 28.3584 -152.5552 -86.6197 92.4667 -0.3722 -179.9257 179.3759 -0.1776 -0.0776 179.4788 -179.2122 0.3442 -59.3624 57.4467 -176.9806 -179.1911 -62.3819 63.1908 64.8521 -178.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 209.1323031999999 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.338465 0.000000 9.491828 2.306938 0.000000 2.777574 7.709432 7.498722 0.000000 7.262717 3.703896 2.819777 4.929624 0.000000 6.217761 4.854485 4.315063 3.693725 1.506760 0.000000 4.101817 6.779568 6.500938 1.410456 3.781829 2.402585 0.000000 7.613201 2.342551 2.432107 5.611643 1.528362 2.512144 4.548795 0.000000 4.890120 5.558662 5.141563 2.429838 2.500085 1.387209 1.394960 3.326103 0.000000 6.823728 5.571833 5.134365 4.200230 2.499582 1.387070 2.789774 3.325309 2.416006 0.000000 4.960543 7.318831 7.080715 2.429343 4.280874 2.774114 1.394929 5.049915 2.416054 2.415903 0.000000 6.283103 6.790146 6.494986 3.705199 3.781265 2.402328 2.416104 4.547995 2.789766 1.394661 1.394959 0.000000 2.343284 7.663661 7.435500 1.430181 5.191183 4.272229 2.495153 5.779588 2.885094 5.120002 3.758054 4.910967 0.000000 8.850064 1.366056 1.223273 6.960508 2.519468 3.857227 5.960449 1.511708 4.656274 4.658029 6.515839 5.961578 6.955694 0.000000 1.360461 9.039092 8.891049 2.414512 6.705586 5.758884 3.765284 7.246167 4.375819 6.512111 4.829432 6.118754 1.515101 8.401642 0.000000 10.597308 1.431351 2.716227 9.039879 4.882835 6.162133 8.139774 3.676771 6.872220 6.885059 8.709510 8.150377 8.896591 2.366126 10.248214 0.000000 8.210566 4.017876 2.748528 5.736773 1.098082 2.141683 4.501013 2.167726 3.343539 2.637693 4.763087 4.004387 6.107490 2.758897 7.618915 5.041803 0.000000 7.146964 4.003912 2.755975 4.944661 1.098105 2.142802 4.007104 2.168390 2.640282 3.343697 4.764831 4.501585 4.939055 2.755445 6.423976 5.027975 1.744833 0.000000 7.983649 2.582078 3.109926 5.937714 2.164977 2.763741 4.770726 1.096285 3.752391 3.125284 4.994120 4.294748 6.315311 2.125287 7.761274 3.935929 2.518471 3.075590 0.000000 6.853859 2.564231 3.122277 5.152684 2.163640 2.759402 4.290755 1.096499 3.121930 3.746713 4.988682 4.764495 5.162276 2.125564 6.560076 3.923389 3.074346 2.520730 1.780727 0.000000 4.730548 5.371763 4.916433 2.690067 2.674410 2.133452 2.173283 3.363631 1.085917 3.387361 3.412118 3.875280 2.561380 4.493547 4.063716 6.598834 3.643097 2.417047 4.045294 2.958212 0.000000 7.896252 5.434669 4.947991 5.286451 2.715656 2.158923 3.875999 3.402103 3.404088 1.086263 3.396511 2.148103 6.183252 4.539579 7.591277 6.662406 2.457826 3.682738 2.993101 4.074786 4.284694 0.000000 2.579305 8.602788 8.447431 1.014154 5.812580 4.480604 2.080914 6.489729 3.327335 4.751477 2.591039 3.979631 2.125015 7.882756 2.514152 9.958479 6.561977 5.896673 6.716101 6.046477 3.694956 5.819972 0.000000 4.840196 8.337695 8.165913 2.670725 5.367857 3.861106 2.162658 6.100642 3.406043 3.396051 1.087056 2.147227 4.099394 7.580158 4.878329 9.741502 5.826835 5.832813 5.991067 5.989672 4.321712 4.285727 2.396036 0.000000 7.053004 7.498879 7.247450 4.580848 4.651955 3.387986 3.400322 5.351454 3.875869 2.153947 2.154175 1.086103 5.871618 6.718947 6.983531 8.838013 4.704883 5.445166 4.934719 5.652524 4.961348 2.471664 4.680016 2.469527 0.000000 3.277278 7.614796 7.079807 2.090046 4.949535 4.205232 2.821724 5.725388 2.883796 5.175975 4.125916 5.141721 1.095860 6.773368 2.136401 8.770973 5.797585 4.503179 6.392430 5.216031 2.370056 6.194624 2.849375 4.589954 6.140249 0.000000 2.589329 6.931807 6.953530 2.078046 4.928556 4.182669 2.801583 5.244263 2.861494 5.153124 4.106449 5.120181 1.096084 6.368861 2.127680 8.146766 5.944709 4.699797 5.798638 4.477174 2.349109 6.171097 2.841262 4.573603 6.119101 1.783385 0.000000 1.989097 9.835744 9.512833 2.695662 7.206214 6.173171 4.055592 7.917204 4.825848 6.806227 4.954500 6.283793 2.173276 9.099512 1.094313 11.057314 8.029192 6.917375 8.414632 7.332265 4.638011 7.885203 2.529263 4.854192 7.071231 2.510072 3.057523 0.000000 1.991932 9.234138 9.086034 3.368720 7.151095 6.386227 4.627881 7.620239 5.004825 7.283847 5.797092 7.030314 2.164994 8.642230 1.093594 10.353976 8.100021 6.737968 8.237091 6.866866 4.477923 8.343849 3.592555 5.928906 7.945131 2.482494 2.464876 1.780790 0.000000 10.568892 2.080910 2.717434 9.115773 5.083173 6.424384 8.318723 4.042360 6.997423 7.310982 9.031074 8.583920 8.814270 2.666196 10.124393 1.094237 5.304863 4.988676 4.549524 4.174737 6.568149 7.187534 10.075415 10.078113 9.354918 8.595898 8.063172 10.936453 10.126059 0.000000 11.001089 2.053550 3.787003 9.618649 5.737270 6.905799 8.763953 4.394025 7.561958 7.580649 9.314342 8.779861 9.466508 3.275472 10.762091 1.093152 5.963557 5.945540 4.506400 4.486813 7.294650 7.366105 10.507223 10.308361 9.436084 9.435871 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4.669947 7.950427 5.107304 7.399582 5.857190 7.107250 2.188399 8.873877 1.103799 11.035004 8.211031 6.849360 8.645922 7.272094 4.585751 8.471086 3.624355 5.958825 8.017114 2.513191 2.484084 1.823648 0.000000 11.385588 2.134174 2.732156 9.436018 5.268226 6.587045 8.560900 4.120899 7.254997 7.395368 9.183568 8.661944 9.236122 2.737533 10.649010 1.103154 5.477261 5.213665 4.495729 4.316685 6.921024 7.210589 10.274356 10.224749 9.386742 8.805156 8.683986 11.284145 10.732352 0.000000 12.224630 2.059429 3.797786 10.107364 5.757755 6.972246 9.078537 4.460860 7.866555 7.462039 9.442601 8.709595 10.140151 3.319724 11.615642 1.098921 5.792707 6.030519 4.384947 4.817107 7.770507 7.061158 10.865639 10.450724 9.255875 9.818156 9.606820 12.233894 11.832756 1.816576 0.000000 12.050228 2.133650 2.703990 9.794258 5.056737 6.475261 8.746617 4.141933 7.416379 7.085418 9.191663 8.448969 9.788336 2.731462 11.253926 1.102952 4.892679 5.152530 4.327648 4.758618 7.252257 6.671942 10.648925 10.260813 9.062431 9.288601 9.407181 11.753815 11.459626 1.796645 1.817044 0.000000 0.8769975 0.1740983 0.1527518 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7042 LenP2D= 22792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -770.641023899192 -770.654802198469 -0.013778299277 -770.835868703857 -0.181066505388 -770.287323864317 0.548544839540 -770.889718958008 -0.602395093691 -770.940338770400 -0.050619812392 -770.942272577463 -0.001933807063 -770.942323492545 -0.000050915082 -770.942329808706 -0.000006316161 -770.942482498440 -0.000152689733 -770.942482671013 -0.000000172574 -770.942482765849 -0.000000094836 -770.942482916848 -0.000000151000 -770.942482932726 -0.000000015878 -770.942482933436 -0.000000000710 -770.942482933500 -0.000000000065 -770.942482933505 -0.000000000005 -770.942482934 17 7.683792115438e+02 -3.882872168509e+03 1.303882031557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68722957e-01 -5.92361462e-01 5.57487855e-02 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 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 1 1 1 1 1 1 0.024821992 -0.000712674 -0.069535853 0.005032705 -0.002858358 -0.018973045 -0.022955484 -0.000763421 0.036893938 -0.007758694 0.026603228 -0.002342117 0.001244119 0.002318667 0.007026905 -0.021946707 -0.006902296 0.009219924 0.030252632 -0.027437258 0.002031762 -0.001047492 0.000288389 0.006011386 -0.004362132 -0.008661262 0.003044606 -0.004762795 0.016333159 -0.005533651 0.006330494 0.017882323 -0.007346632 0.005604007 0.005788803 -0.003937338 0.004690857 -0.005048218 0.000773917 0.034432593 0.010064761 -0.022037214 -0.016830810 -0.003353890 0.052050683 -0.022016736 -0.010194045 -0.000878700 -0.004544866 0.002939937 0.000216941 -0.001293760 -0.005207944 0.002383014 0.001164930 0.001431281 -0.007039202 0.002757294 -0.002513366 -0.006264087 0.000856366 -0.005385122 0.002433289 -0.006302688 0.002725469 0.001197821 0.003700717 -0.000624066 -0.002978530 0.006922515 0.000672882 -0.001601903 0.001695720 0.006127167 -0.002243247 -0.004664038 -0.003439088 0.009696427 -0.007852641 -0.007222586 -0.002538033 0.004792961 0.005401337 0.007933230 -0.002543909 -0.007448275 0.006142438 -0.002409277 -0.002645053 0.006893699 0.001852464 -0.000783614 -0.006169207 -0.004860337 0.002623134 0.005468780 0.069535853 0.013775744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.962940725385 -770.963022429569 -0.000081704183 -770.963059691758 -0.000037262190 -770.963058127217 0.000001564541 -770.963060322542 -0.000002195325 -770.963060285717 0.000000036825 -770.963060365872 -0.000000080155 -770.963060367441 -0.000000001569 -770.963060367758 -0.000000000317 -770.963060367788 -0.000000000030 -770.963060368 10 7.672070073502e+02 -3.841012646156e+03 1.283728145106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -24.254389 -18.806350 -18.759560 -14.012527 -10.026625 -9.985673 -9.950043 -9.949690 -9.944701 -9.912718 -9.908199 -9.899836 -9.899123 -9.894589 -9.893342 -9.887404 -1.070589 -1.005871 -0.928174 -0.859047 -0.767639 -0.726629 -0.704223 -0.677335 -0.654091 -0.641957 -0.592107 -0.577327 -0.537544 -0.528392 -0.500181 -0.471696 -0.461813 -0.446992 -0.440789 -0.436287 -0.431703 -0.412873 -0.409976 -0.400281 -0.391388 -0.383842 -0.375574 -0.374145 -0.366423 -0.354307 -0.346044 -0.333171 -0.317346 -0.311783 -0.305653 -0.298792 -0.295721 -0.294817 -0.288359 -0.257025 -0.254535 -0.227416 -0.213004 -0.167464 -0.045047 -0.029136 -0.015210 0.014369 0.044616 0.073648 0.084282 0.089140 0.091747 0.103288 0.106098 0.114464 0.120710 0.127889 0.137385 0.144814 0.154020 0.155194 0.162584 0.166633 0.171082 0.171479 0.175303 0.184895 0.193920 0.197046 0.205423 0.221861 0.225035 0.228415 0.233471 0.252160 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0.51005 0.25018 0.51311 0.25338 0.50987 0.24799 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 28 29 30 31 32 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 H H H H H H -0.251300 -0.266045 -0.244019 -0.423375 -0.575837 0.547224 0.464637 -0.501543 -0.577419 -0.447725 -0.442289 -0.202296 -0.338147 0.252382 -0.242977 -0.505713 0.219586 0.237048 0.259320 0.253521 0.231488 0.232899 0.303653 0.221176 0.218587 0.210309 0.229662 0.215724 0.206065 0.239761 0.233508 0.242136 0.00000 -1.03612009e-01 -3.77293162e-01 -2.15008588e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2634 -0.9590 -0.0546 0.9960 -85.6979 -88.7267 -99.5784 -1.1127 12.6024 -3.5106 5.6364 2.6076 -8.2440 -1.1127 12.6024 -3.5106 -153.9611 10.6973 -3.5219 5.6560 2.8354 5.9105 19.7348 2.5241 -6.8821 -44.1287 -6215.9229 -1256.4822 -353.1694 312.9101 282.0140 -48.1532 40.8558 -64.8156 93.7868 -1282.7188 -1202.2690 -286.9957 -18.9292 25.2674 -39.0545 0 -770.9630604 7.928E-9 9.193E-6 4.1905372,1.9387087,-6.1292458,-0.827258,9.3695859,-2.6100326 C01 [X(C12H16F1N1O2)] -0.103612 -0.3772932 -0.0215009 @ -0.000011315 -0.000004016 0.000016663 0.000004572 0.000002497 -0.000013774 -0.000007545 -0.000012209 -0.000000579 0.000008489 0.000011295 0.000014387 0.000022929 -0.000022303 -0.000002728 -0.000006221 0.000004389 -0.000001737 -0.000007617 -0.000008602 -0.000022439 -0.000005022 0.000030009 0.000014486 0.000006396 -0.000001212 0.000005822 0.000002941 -0.000000860 -0.000007603 -0.000000489 0.000001949 0.000001605 -0.000001433 -0.000002169 -0.000006048 0.000001882 -0.000004922 0.000004756 0.000009078 0.000019260 0.000028350 0.000006965 0.000000589 -0.000027349 -0.000021217 -0.000011711 0.000014580 0.000000282 0.000007301 -0.000002166 -0.000010582 0.000002137 -0.000002326 -0.000006097 -0.000011449 -0.000007573 0.000004816 -0.000001815 -0.000006433 0.000000180 0.000001033 0.000000967 0.000000623 0.000000470 -0.000000562 -0.000001282 0.000000992 -0.000006041 0.000000189 -0.000001296 -0.000004283 0.000000511 -0.000000718 -0.000005138 -0.000000168 0.000000269 0.000000789 -0.000001270 -0.000000071 -0.000000222 0.000001204 0.000001686 -0.000000332 -0.000000015 0.000000038 0.000004951 -0.000004368 -0.000002378 -0.000003087 0.000000280 0.000002803 0.000005529 0.000013305 -0.000000985 0.000007534 209.1323031999999 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000014598 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.1323031999999 0 1 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7574.inp" -scrdir="/scratch/" chk=000014598-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 000014598 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000164 0.000047 0.104933 0.026865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.533731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.1144601784 192 448 192 60 60 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 32 32 32 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 0 0 0 0 0 209.1323031999999 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.327036 0.000000 9.622823 2.328736 0.000000 2.851245 8.098204 7.419206 0.000000 7.625005 3.730223 2.947218 5.019602 0.000000 6.516270 4.920386 4.415426 3.766394 1.522635 0.000000 4.222320 7.042472 6.502113 1.401855 3.864090 2.474513 0.000000 8.182883 2.403078 2.479075 5.776239 1.552013 2.542311 4.667580 0.000000 5.152063 5.817033 5.096618 2.474871 2.544919 1.415994 1.424840 3.436690 0.000000 7.053393 5.493451 5.408637 4.252392 2.552871 1.417063 2.851116 3.311220 2.447287 0.000000 5.031979 7.437627 7.202178 2.440451 4.361735 2.839695 1.427036 5.112177 2.451415 2.454710 0.000000 6.407912 6.756079 6.732859 3.727493 3.848466 2.448732 2.456249 4.552781 2.815181 1.414887 1.406575 0.000000 2.435571 8.193791 7.280287 1.459699 5.332064 4.392693 2.524253 6.009343 2.977101 5.224653 3.807677 4.978513 0.000000 9.352007 1.400162 1.252849 7.069064 2.552174 3.894889 6.046375 1.518991 4.721402 4.711912 6.588243 6.018967 7.103569 0.000000 1.474160 9.691475 8.704838 2.448067 6.815738 5.850675 3.782942 7.529670 4.441459 6.590154 4.869028 6.167900 1.523893 8.592044 0.000000 11.546731 1.483858 2.732536 9.407879 4.954089 6.269957 8.405883 3.776468 7.122997 6.903321 8.872473 8.200807 9.377090 2.441062 10.843478 0.000000 8.520383 3.891081 3.118869 5.817572 1.106373 2.170367 4.592115 2.175893 3.382521 2.738968 4.872989 4.120755 6.235360 2.824460 7.680726 5.005021 0.000000 7.460197 4.076176 2.655834 5.028579 1.104637 2.178518 4.090099 2.170299 2.677341 3.440951 4.873472 4.610755 5.061452 2.715920 6.489392 5.100608 1.774150 0.000000 8.645638 2.462341 3.297855 6.173287 2.211578 2.842376 4.958386 1.103361 3.923906 3.125392 5.107323 4.326935 6.610721 2.152495 8.131459 3.930674 2.529135 3.101034 0.000000 7.476402 2.862460 2.997952 5.300368 2.185375 2.741120 4.355587 1.108633 3.213370 3.639126 4.957288 4.656469 5.404724 2.134549 6.907876 4.188451 3.090267 2.552938 1.769363 0.000000 5.036000 5.768021 4.746477 2.735883 2.723666 2.165597 2.192564 3.531707 1.096125 3.432201 3.451552 3.911142 2.655612 4.577090 4.128843 6.948664 3.668112 2.425370 4.268200 3.170875 0.000000 8.146313 5.209211 5.351413 5.348466 2.762752 2.182647 3.947355 3.344965 3.442318 1.096285 3.446171 2.183736 6.299336 4.591510 7.678160 6.576623 2.571952 3.782819 2.908460 3.929474 4.336783 0.000000 2.445504 8.874666 8.347321 1.021643 5.888227 4.545855 2.079027 6.570062 3.361984 4.799060 2.607645 4.004255 2.108432 7.920451 2.567973 10.222040 6.659968 5.987185 6.858155 6.061704 3.724665 5.877752 0.000000 4.802378 8.467969 8.289933 2.666871 5.459049 3.936977 2.187695 6.171217 3.447535 3.448076 1.097318 2.176546 4.122248 7.659412 4.897918 9.915726 5.950145 5.950981 6.114911 5.961058 4.363486 4.350694 2.404829 0.000000 7.138667 7.388681 7.563274 4.602669 4.729386 3.442296 3.445050 5.340878 3.911404 2.179031 2.164595 1.096233 5.937189 6.781692 7.030268 8.834444 4.842702 5.572574 4.934254 5.516056 5.007374 2.513744 4.704815 2.494376 0.000000 3.381700 7.870501 6.680101 2.114077 4.878288 4.147882 2.779275 5.712622 2.790209 5.161734 4.157411 5.154131 1.108949 6.670840 2.134897 8.973410 5.727906 4.423434 6.440708 5.224719 2.202245 6.184535 2.971336 4.652922 6.176116 0.000000 2.723144 7.742021 6.986851 2.147174 5.317959 4.520459 2.947054 5.714771 3.172213 5.429833 4.223394 5.296675 1.113776 6.751175 2.167913 8.892950 6.326787 5.058940 6.325313 4.946107 2.723069 6.468773 2.687718 4.604714 6.271649 1.787908 0.000000 2.073421 10.261011 9.163931 2.713360 7.120341 6.098443 3.996338 8.016231 4.743301 6.743470 4.947218 6.245497 2.188474 9.099219 1.104334 11.426906 7.875626 6.792064 8.603854 7.516335 4.533908 7.817937 2.769862 4.887568 7.048039 2.507658 3.102303 0.000000 2.081518 9.981343 8.881971 3.417201 7.308135 6.517469 4.669947 7.950427 5.107305 7.399582 5.857190 7.107250 2.188400 8.873877 1.103800 11.035004 8.211031 6.849361 8.645923 7.272094 4.585751 8.471086 3.624355 5.958825 8.017114 2.513191 2.484084 1.823648 0.000000 11.385588 2.134174 2.732156 9.436019 5.268226 6.587045 8.560901 4.120899 7.254997 7.395368 9.183568 8.661944 9.236122 2.737533 10.649011 1.103154 5.477260 5.213665 4.495729 4.316685 6.921025 7.210588 10.274356 10.224749 9.386743 8.805156 8.683987 11.284145 10.732353 0.000000 12.224630 2.059429 3.797786 10.107364 5.757755 6.972246 9.078537 4.460860 7.866555 7.462039 9.442602 8.709595 10.140151 3.319725 11.615642 1.098922 5.792707 6.030519 4.384947 4.817107 7.770507 7.061158 10.865638 10.450724 9.255876 9.818156 9.606821 12.233893 11.832756 1.816575 0.000000 12.050227 2.133650 2.703990 9.794258 5.056738 6.475261 8.746618 4.141932 7.416379 7.085418 9.191663 8.448969 9.788336 2.731462 11.253926 1.102952 4.892679 5.152529 4.327647 4.758618 7.252257 6.671942 10.648925 10.260813 9.062431 9.288601 9.407181 11.753815 11.459627 1.796645 1.817044 0.000000 C12H16FNO2 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 0 0 0 0 0 209.1323031999999 AuxInfo=1/0/N:16,12,10,11,5,8,15,13,9,6,7,14,1,4,3,2/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1/rA:32FOO1NCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s6s7;s6;s7;s10s11;s4;s2s3s8;s1s13;s2;s5;s5;s8;s8;s9;s10;s4;s11;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8769976 0.1740983 0.1527518 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= 8256 NPrTT= 42000 LenC2= 7042 LenP2D= 22792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -770.679822534275 -770.655255135009 0.024567399266 -770.844355941771 -0.189100806762 -770.735481811556 0.108874130216 -770.936942752911 -0.201460941355 -770.961872590754 -0.024929837843 -770.962804834354 -0.000932243600 -770.963080022117 -0.000275187763 -770.963099914401 -0.000019892284 -770.963102414208 -0.000002499807 -770.963038612386 0.000063801823 -770.963038719512 -0.000000107126 -770.963038791405 -0.000000071894 -770.963038911144 -0.000000119738 -770.963038932779 -0.000000021635 -770.963038934362 -0.000000001583 -770.963038934366 -0.000000000004 -770.963038934372 -0.000000000006 -770.963038934 18 7.672072661321e+02 -3.841013193817e+03 1.283728428572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256583. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.99D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.76D+01 2.32D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 2.43D-01 4.53D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 6.37D-05 5.59D-04. 58 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 7.00D-09 7.24D-06. 5 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 4.45D-13 6.93D-08. 1 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 2.22D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.089 -6.411 147.750 -5.286 -11.384 96.320 306.157 -21.219 269.961 -21.510 -39.366 175.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.700S 2017-04-20T04:54:26.000+02:00 -24.25439 -18.80635 -18.75956 -14.01253 -10.02663 -9.98567 -9.95004 -9.94969 -9.94469 -9.91271 -9.90819 -9.89982 -9.89911 -9.89458 -9.89333 -9.88739 -1.07059 -1.00587 -0.92817 -0.85905 -0.76763 -0.72663 -0.70422 -0.67733 -0.65409 -0.64196 -0.59210 -0.57733 -0.53754 -0.52839 -0.50018 -0.47169 -0.46181 -0.44699 -0.44079 -0.43628 -0.43170 -0.41287 -0.40998 -0.40028 -0.39139 -0.38384 -0.37557 -0.37414 -0.36642 -0.35430 -0.34604 -0.33317 -0.31734 -0.31178 -0.30565 -0.29879 -0.29572 -0.29482 -0.28835 -0.25702 -0.25453 -0.22742 -0.21301 -0.16747 -0.04504 -0.02913 -0.01521 0.01438 0.04462 0.07365 0.08430 0.08915 0.09175 0.10329 0.10611 0.11448 0.12071 0.12790 0.13739 0.14482 0.15402 0.15520 0.16259 0.16665 0.17110 0.17149 0.17532 0.18490 0.19393 0.19705 0.20543 0.22186 0.22504 0.22843 0.23351 0.25217 0.25947 0.26351 0.27173 0.28014 0.28536 0.29055 0.29634 0.29825 0.30620 0.31270 0.32253 0.33206 0.33540 0.35609 0.36688 0.37414 0.37984 0.38292 0.38997 0.39594 0.40866 0.41705 0.42607 0.43291 0.44132 0.45342 0.45920 0.46703 0.48750 0.50246 0.52314 0.53343 0.54269 0.55605 0.56577 0.60208 0.63760 0.64297 0.65213 0.66200 0.67268 0.70618 0.73214 0.74534 0.76425 0.76707 0.80150 0.81853 0.83426 0.84626 0.85514 0.86914 0.88536 0.91281 0.92504 0.93536 0.94417 0.96309 0.98275 0.99658 1.00142 1.00589 1.04079 1.04275 1.05801 1.07185 1.08002 1.08536 1.11272 1.11885 1.12820 1.14880 1.17004 1.22423 1.22956 1.25481 1.30021 1.33834 1.41996 1.48961 1.51243 1.63929 1.70482 1.82980 22.31040 22.41344 22.45500 22.50281 22.56112 22.56998 22.58310 22.62801 22.66688 22.67604 22.71848 22.79460 31.53912 41.49748 41.54086 52.92780 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 28 29 30 31 32 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 H H H H H H -0.251327 -0.266029 -0.243988 -0.423306 -0.575762 0.547456 0.464621 -0.501602 -0.577373 -0.447895 -0.442350 -0.202283 -0.338036 0.252334 -0.242953 -0.505739 0.219551 0.237034 0.259327 0.253529 0.231441 0.232881 0.303641 0.221158 0.218556 0.210275 0.229624 0.215720 0.206057 0.239782 0.233507 0.242147 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 O N C C C C C C C C C C C C -0.251327 -0.266029 -0.243988 -0.119665 -0.119177 0.547456 0.464621 0.011255 -0.345932 -0.215014 -0.221191 0.016273 0.101863 0.252334 0.178824 0.209698 0.00000 -1.00565960e-01 -3.70338320e-01 -7.87394681e-02 1.97089246e+02 -6.41141538e+00 1.47749832e+02 -5.28582340e+00 -1.13835392e+01 9.63198753e+01 -8.2474 -6.7436 -2.8768 0.0003 0.0005 0.0010 13.2704 17.4713 37.2303 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4723 17.4078 37.2097 48.5945 62.2634 72.1763 97.3716 103.3817 141.2222 153.1542 199.7846 220.7528 236.5716 276.7069 284.5899 322.8496 402.7063 423.0672 453.0952 459.8265 520.9997 543.9971 563.7469 604.4370 616.5401 671.4007 700.2609 740.5377 782.6523 789.2702 827.9160 844.1040 863.1836 871.0123 897.8238 950.5437 962.4368 963.3791 983.1643 1009.0157 1022.2662 1047.5719 1086.5327 1096.1624 1112.7297 1119.5898 1136.7042 1147.6495 1166.3960 1179.0254 1193.4364 1202.8906 1233.0894 1262.4502 1282.6433 1299.8124 1317.7958 1347.5629 1363.7367 1373.2816 1394.0424 1422.2045 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