Gaussian 09 GINC-KIMIK2062 CBGUSER 000056527 EM64L-G09RevD.01 24-May-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 231.1297095999999 0 1 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000056527.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 000056527 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 16 16 16 17 17 17 13 13 13 15 15 16 17 8 9 11 8 10 13 18 12 19 12 20 14 21 22 15 23 24 25 26 27 28 29 1.366 1.366 1.3648 1.2319 1.3977 1.4571 1.4618 1.4054 1.4055 1.4336 1.3949 1.3949 1.4914 1.0873 1.3946 1.0881 1.3949 1.0865 1.3418 1.0872 1.0861 1.4936 1.0823 1.0938 1.093 1.0938 1.0939 1.0934 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 8 8 9 8 8 10 6 6 7 6 6 12 7 7 12 6 6 14 9 9 10 1 1 1 2 2 3 11 11 15 4 4 5 5 5 5 24 24 25 5 5 5 27 27 28 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 9 11 11 10 13 13 7 18 18 12 19 19 12 20 20 14 21 21 10 22 22 2 3 7 3 7 7 15 23 23 5 14 14 24 25 26 25 26 26 27 28 29 28 29 29 122.2421 122.2417 115.5162 118.5249 120.7594 120.7156 119.994 120.0306 119.9754 120.7324 121.7628 117.4868 120.7468 120.5009 118.7522 120.0079 121.0836 118.9085 123.5302 116.3876 120.082 119.9939 120.0085 119.9976 105.1027 105.5473 113.6291 105.5544 113.5954 112.6347 119.3746 122.9524 117.5277 124.1131 119.797 116.0752 108.8816 111.0616 108.8542 109.0253 109.8733 109.1336 108.5832 110.9487 110.0816 109.9411 109.2155 108.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 19 19 7 7 20 20 6 6 21 21 11 11 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 4 14 4 14 24 25 26 24 25 26 27 28 29 27 28 29 7 18 7 18 12 19 12 19 14 21 14 21 6 18 6 18 12 20 12 20 1 2 3 1 2 3 10 22 10 22 9 22 9 22 15 23 15 23 4 5 4 5 0.0011 178.594 -179.9989 -1.4059 117.9771 -2.0824 -122.2582 -62.0229 177.9175 57.7417 79.162 -41.7682 -161.3254 -100.838 138.2318 18.6747 -0.0008 -178.4201 179.9799 1.5606 0.0049 -179.9255 -179.9758 0.0938 20.0222 -160.1652 -159.9975 19.8151 -0.0061 178.4789 -179.9428 -1.4578 0.009 -179.9799 179.9457 -0.0432 179.9374 -59.9677 59.9772 0.0008 120.0957 -119.9594 -0.0021 -179.987 179.9295 -0.0554 -0.0049 179.9799 179.9842 -0.0309 178.1608 2.6551 -1.6452 -177.1509 -28.3372 153.0052 147.4104 -31.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6901 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.39D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00192158 0.00000163 0.00000000 0.00000087 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.66878 2.68396 2.69498 2.41538 2.63798 2.78567 2.78965 2.68668 2.69308 2.77992 2.66359 2.67583 2.84013 2.06870 2.66359 2.07173 2.66623 2.06686 2.58087 2.07842 2.06824 2.82671 2.06943 2.09172 2.07955 2.09148 2.08917 2.09195 2.08169 2.07032 2.16435 2.04847 2.06036 2.15182 2.07100 2.11308 2.07362 2.09608 2.10186 2.09920 2.08208 2.11659 2.07500 2.09159 2.07549 2.09830 2.10936 2.22528 2.03984 2.01806 2.09900 2.09432 2.08987 1.86178 1.84827 1.97436 1.83688 1.96473 1.96736 2.08428 2.11678 2.08210 2.12289 2.12008 2.04020 1.93327 1.88502 1.93341 1.90733 1.89802 1.90651 1.95481 1.95809 1.89349 1.90054 1.87549 1.87805 0.01699 -3.12087 -3.13572 0.00960 2.07931 -0.00886 -2.09610 -1.05190 -3.14007 1.05587 1.00049 -1.14311 3.06772 -2.15209 1.98749 -0.08487 0.00297 3.13400 -3.13671 -0.00569 -0.00315 -3.14088 3.13662 -0.00111 0.00540 -3.13560 -3.13426 0.00792 -0.00262 -3.13375 -3.11356 0.03849 0.00230 3.13497 3.11285 -0.03766 -2.82419 -0.71201 1.36261 0.34775 2.45992 -1.74864 0.00294 -3.13750 3.14063 0.00019 -0.00244 3.13800 -3.13505 0.00539 -3.13840 -0.00385 0.00261 3.13716 0.00805 -3.13727 -3.12664 0.01123 0.00033 0.00000 0.00019 0.00020 0.00045 -0.00020 -0.00010 -0.00003 -0.00007 0.00006 -0.00002 0.00000 -0.00023 -0.00008 0.00002 -0.00002 -0.00006 0.00003 -0.00008 -0.00004 -0.00001 0.00010 -0.00014 -0.00002 -0.00001 -0.00001 -0.00003 -0.00011 0.00010 -0.00007 0.00026 -0.00019 0.00003 -0.00008 0.00005 -0.00002 0.00014 -0.00012 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00014 0.00005 0.00009 -0.00001 0.00002 -0.00001 -0.00007 -0.00005 -0.00001 -0.00001 0.00014 -0.00001 0.00001 -0.00009 0.00008 -0.00026 -0.00038 0.00064 0.00005 -0.00005 -0.00005 -0.00001 0.00001 0.00005 0.00000 -0.00007 0.00004 0.00005 -0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00008 0.00007 0.00006 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00012 0.00005 0.00006 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00014 -0.00022 -0.00003 -0.00007 0.00062 -0.00025 -0.00022 -0.00003 -0.00004 -0.00002 -0.00015 0.00006 -0.00014 -0.00010 0.00007 -0.00001 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 0.00015 -0.00019 -0.00001 -0.00001 0.00002 -0.00016 -0.00016 0.00025 -0.00026 0.00126 -0.00101 -0.00002 -0.00003 0.00005 -0.00001 0.00025 -0.00024 0.00006 0.00012 -0.00018 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00010 0.00000 0.00010 -0.00001 0.00002 -0.00001 -0.00005 0.00008 -0.00008 0.00008 0.00016 -0.00018 -0.00015 -0.00015 0.00030 -0.00068 -0.00056 0.00124 -0.00002 0.00002 -0.00012 0.00003 0.00003 0.00006 -0.00002 -0.00009 -0.00003 0.00015 -0.00004 0.00003 0.00005 0.00003 -0.00005 -0.00007 0.00003 -0.00001 -0.00003 0.00011 0.00007 0.00005 0.00018 0.00006 0.00010 0.00008 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00005 0.00006 0.00005 0.00005 0.00014 0.00000 -0.00001 0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00014 -0.00022 -0.00003 -0.00007 0.00062 -0.00025 -0.00022 -0.00003 -0.00004 -0.00002 -0.00015 0.00006 -0.00014 -0.00010 0.00007 -0.00001 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 0.00015 -0.00019 -0.00001 -0.00001 0.00002 -0.00016 -0.00016 0.00025 -0.00026 0.00126 -0.00101 -0.00002 -0.00003 0.00005 -0.00001 0.00025 -0.00024 0.00006 0.00012 -0.00018 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00010 0.00000 0.00010 -0.00001 0.00002 -0.00001 -0.00005 0.00008 -0.00008 0.00008 0.00016 -0.00018 -0.00015 -0.00015 0.00030 -0.00068 -0.00056 0.00124 -0.00002 0.00002 -0.00012 0.00003 0.00003 0.00006 -0.00002 -0.00009 -0.00003 0.00015 -0.00004 0.00003 0.00005 0.00003 -0.00005 -0.00007 0.00003 -0.00001 -0.00003 0.00011 0.00007 0.00005 0.00018 0.00006 0.00010 0.00008 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00005 0.00006 0.00005 0.00005 0.00014 0.00000 -0.00001 0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 2.66892 2.68374 2.69495 2.41530 2.63860 2.78542 2.78943 2.68665 2.69304 2.77990 2.66344 2.67589 2.83999 2.06860 2.66367 2.07172 2.66618 2.06692 2.58085 2.07839 2.06822 2.82686 2.06924 2.09171 2.07954 2.09151 2.08902 2.09179 2.08194 2.07006 2.16561 2.04746 2.06034 2.15179 2.07105 2.11306 2.07387 2.09585 2.10192 2.09932 2.08190 2.11658 2.07502 2.09158 2.07548 2.09835 2.10932 2.22518 2.03985 2.01816 2.09899 2.09433 2.08987 1.86173 1.84835 1.97428 1.83696 1.96489 1.96718 2.08414 2.11663 2.08240 2.12221 2.11952 2.04144 1.93325 1.88504 1.93329 1.90737 1.89805 1.90657 1.95479 1.95800 1.89346 1.90069 1.87545 1.87808 0.01704 -3.12084 -3.13578 0.00953 2.07934 -0.00887 -2.09613 -1.05179 -3.14001 1.05592 1.00067 -1.14305 3.06781 -2.15201 1.98746 -0.08487 0.00300 3.13399 -3.13668 -0.00569 -0.00317 -3.14089 3.13660 -0.00112 0.00540 -3.13565 -3.13426 0.00787 -0.00263 -3.13373 -3.11363 0.03846 0.00229 3.13497 3.11290 -0.03760 -2.82414 -0.71196 1.36274 0.34774 2.45992 -1.74856 0.00293 -3.13749 3.14061 0.00020 -0.00241 3.13801 -3.13504 0.00538 -3.13846 -0.00387 0.00260 3.13719 0.00808 -3.13722 -3.12664 0.01125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000638 0.000106 0.009777 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.400942e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 16 16 16 17 17 17 13 13 13 15 15 16 17 8 9 11 8 10 13 18 12 19 12 20 14 21 22 15 23 24 25 26 27 28 29 1.4123 1.4203 1.4261 1.2782 1.396 1.4741 1.4762 1.4217 1.4251 1.4711 1.4095 1.416 1.5029 1.0947 1.4095 1.0963 1.4109 1.0937 1.3657 1.0999 1.0945 1.4958 1.0951 1.1069 1.1005 1.1068 1.1055 1.107 1.1016 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 15 15 16 8 8 9 8 8 10 6 6 7 6 6 12 7 7 12 6 6 14 9 9 10 1 1 1 2 2 3 11 11 15 4 4 5 5 5 5 24 24 25 5 5 5 27 27 28 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 9 11 11 10 13 13 7 18 18 12 19 19 12 20 20 14 21 21 10 22 22 2 3 7 3 7 7 15 23 23 5 14 14 24 25 26 25 26 26 27 28 29 28 29 29 118.6206 124.008 117.3685 118.0498 123.2905 118.6596 121.0704 118.8095 120.0968 120.4276 120.2751 119.2946 121.2715 118.8888 119.8393 118.9165 120.2239 120.8575 127.4991 116.8745 115.6264 120.2637 119.9954 119.7408 106.6722 105.8983 113.1225 105.2452 112.5705 112.7217 119.4207 121.2828 119.2953 121.6329 121.4718 116.8949 110.7685 108.0036 110.7764 109.2822 108.7486 109.2348 112.0024 112.1901 108.4889 108.8929 107.4575 107.6042 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 19 19 7 7 20 20 6 6 21 21 11 11 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 4 14 4 14 24 25 26 24 25 26 27 28 29 27 28 29 7 18 7 18 12 19 12 19 14 21 14 21 6 18 6 18 12 20 12 20 1 2 3 1 2 3 10 22 10 22 9 22 9 22 15 23 15 23 4 5 4 0.9734 -178.8129 -179.6636 0.5501 119.1358 -0.5076 -120.0977 -60.2695 -179.9129 60.497 57.3239 -65.4953 175.7672 -123.3059 113.875 -4.8626 0.1702 179.5647 -179.7203 -0.3258 -0.1806 -179.959 179.715 -0.0633 0.3097 -179.6566 -179.5802 0.4535 -0.1502 -179.5506 -178.3941 2.2055 0.1319 179.6208 178.3533 -2.1578 -161.814 -40.7953 78.0716 19.9245 140.9432 -100.1898 0.1683 -179.7653 179.9446 0.011 -0.1396 179.7942 -179.6252 0.3086 -179.817 -0.2206 0.1497 179.7461 0.4612 -179.7521 -179.1433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 231.1297095999999 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168945 0.000000 2.174464 2.174508 0.000000 8.794654 7.629543 7.767682 0.000000 8.596633 7.114505 7.163824 2.324345 0.000000 4.826146 4.322948 4.302977 4.232481 4.867672 0.000000 2.392388 2.391868 2.377765 6.477470 6.555145 2.434084 0.000000 3.679540 2.999899 2.982104 5.129515 5.178544 1.405420 1.394935 0.000000 4.987741 4.988211 4.968359 5.050993 6.090118 1.405483 2.789679 2.416021 0.000000 2.736212 3.467672 3.454108 7.026942 7.495316 2.810481 1.394925 2.416016 2.415699 0.000000 6.118908 5.308163 5.287925 2.819420 3.634736 1.433583 3.747038 2.468042 2.467559 4.244064 0.000000 4.130951 4.648222 4.631102 6.415247 7.296548 2.434049 2.416123 2.789863 1.394631 1.394863 3.746558 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2.468425 0.000000 8.458955 6.514231 7.237993 3.702542 1.476218 5.288053 6.644683 5.314442 6.635285 7.758524 4.266085 7.742849 7.102468 2.900393 2.536357 2.520517 0.000000 4.042748 2.581640 3.158788 5.206300 4.879010 2.188379 2.166816 1.094709 3.441403 3.443665 2.795570 3.920293 2.694219 2.813217 4.277337 6.349254 4.517026 0.000000 6.116345 6.097959 6.076020 4.770533 6.282590 2.177718 3.902352 3.433115 1.096310 3.437304 2.680796 2.174022 5.404843 4.046099 4.933584 7.347564 6.946209 4.348798 0.000000 2.456309 3.967240 3.536645 8.242438 8.809396 3.954033 2.181852 3.448211 3.441544 1.093737 5.424117 2.184014 2.743635 6.376946 7.803693 10.201424 8.761873 4.340252 4.346505 0.000000 7.070630 6.254952 6.514349 2.420586 3.978645 2.199198 4.656339 3.501640 2.665405 4.900167 1.099853 4.073487 5.988950 2.091470 2.594941 4.968728 4.847903 3.877400 2.384328 5.974245 0.000000 4.850888 5.750033 5.443725 7.166820 8.369764 3.458628 3.428823 3.920240 2.174173 2.172692 4.664838 1.094465 4.698882 5.944884 7.118175 9.584167 8.745870 5.014749 2.502162 2.514862 4.746270 0.000000 6.236359 4.582589 5.196543 3.386298 2.678905 2.839325 4.211368 2.838358 4.238094 5.261432 2.148886 5.260382 4.892375 1.095097 2.244950 4.149874 2.506149 2.200113 4.724815 6.282041 3.086076 6.288057 0.000000 10.873595 9.120695 9.546058 3.539124 2.134333 6.945795 8.798918 7.404651 8.060331 9.698610 5.599244 9.359064 9.496427 4.455059 3.199273 1.106889 2.814665 6.835159 8.023597 10.764499 5.670143 10.223363 4.669901 0.000000 10.696223 9.114741 9.651274 2.253599 2.094462 6.318687 8.465716 7.063087 7.243753 9.173063 4.862185 8.619912 9.388724 3.980239 2.489365 1.100452 3.431104 6.709733 7.017367 10.264800 4.647801 9.380051 4.562132 1.800186 0.000000 10.842062 8.997412 9.827315 3.539638 2.134338 6.964619 8.824921 7.430451 8.074809 9.720619 5.613210 9.375549 9.534169 4.470226 3.205045 1.106766 2.816395 6.863062 8.032210 10.786049 5.677938 10.236627 4.692623 1.799347 1.799556 0.000000 7.847775 5.817418 6.844454 4.077420 2.150420 5.010927 6.166550 4.894134 6.379997 7.322400 4.156598 7.402128 6.550177 2.862922 2.871268 3.291371 1.105543 4.050156 6.783733 8.291696 4.856244 8.425903 2.277557 3.791062 4.117423 3.361541 0.000000 8.043126 6.152167 6.587981 4.118549 2.153859 5.131063 6.287053 5.013683 6.501558 7.447428 4.266072 7.528169 6.650234 2.966081 2.926075 3.235087 1.107014 4.165536 6.900565 8.418091 4.953957 8.553106 2.389790 3.256542 4.079414 3.740232 1.800075 0.000000 9.409233 7.381293 8.151690 4.437498 2.103353 6.387642 7.690159 6.383190 7.731182 8.835111 5.342566 8.841529 8.061663 3.978849 3.410979 2.519100 1.101582 5.541540 8.018010 9.825511 5.862925 9.844874 3.597991 2.581679 3.591242 2.522248 1.779441 1.782300 0.000000 0.8358519 0.1869847 0.1577533 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6813 LenP2D= 22286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -892.601872448986 -892.043789207134 0.558083241852 -892.655526137688 -0.611736930555 -892.900489954143 -0.244963816454 -892.904387576771 -0.003897622628 -892.925035805785 -0.020648229014 -892.925797537554 -0.000761731769 -892.925898797388 -0.000101259835 -892.925911891967 -0.000013094579 -892.925921396307 -0.000009504341 -892.925920481540 0.000000914767 -892.925921768779 -0.000001287238 -892.925921766916 0.000000001863 -892.925921809101 -0.000000042185 -892.925921811402 -0.000000002301 -892.925921811605 -0.000000000204 -892.925921811602 0.000000000004 -892.925921812 17 8.899328074634e+02 -4.426212206593e+03 1.478028825371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37244280e-01 -2.98643708e-01 -2.88573732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 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 0.040829210 0.011247143 0.000968430 -0.016487014 -0.022478518 0.037756256 -0.012588923 -0.025018954 -0.039081195 -0.034171196 0.049253014 0.001922418 0.004705941 0.008740551 -0.003297223 0.011788740 -0.003489495 0.000913305 0.002026649 0.001300927 0.002322553 0.004607436 -0.011145175 0.000061960 -0.000315827 0.009667259 -0.002590500 0.016047387 0.005930425 0.001052490 -0.002703597 0.008803205 -0.003122723 0.001389606 0.006502226 0.000368667 -0.007700868 0.024343895 -0.000905606 -0.021491436 -0.009830659 0.000416012 0.019663693 -0.044991937 -0.001845596 0.001603062 0.004416251 0.001409957 0.001713007 0.003365607 0.001819470 -0.005755573 -0.002696184 -0.000877553 -0.005273103 0.003402452 -0.000288067 0.005281528 -0.002407250 -0.000016240 -0.007564213 0.004486933 0.000440148 0.003165425 0.004678220 0.000103007 0.006842795 -0.006218030 0.002399688 -0.006444059 -0.003256180 -0.006385210 0.001027982 0.005667155 0.001193939 -0.006899310 -0.005150747 0.004751435 0.004900292 -0.009989109 0.005577266 0.005059819 -0.001866751 -0.003467403 -0.003257454 -0.003266273 -0.001599687 0.049253014 0.013254192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.946300004746 -892.946302720445 -0.000002715698 -892.946420665558 -0.000117945113 -892.946417074258 0.000003591300 -892.946421490036 -0.000004415778 -892.946421575539 -0.000000085503 -892.946421580548 -0.000000005009 -892.946421598736 -0.000000018188 -892.946421599448 -0.000000000712 -892.946421599451 -0.000000000003 -892.946421599525 -0.000000000074 -892.946421600 11 8.887761211881e+02 -4.377791760322e+03 1.454615117375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13102 0.86124 1.03067 0.91071 1.12245 1.41190 1.37697 0.33526 0.49740 0.48507 1.13103 0.86124 1.03002 0.91470 1.36283 1.24548 1.30037 0.47989 0.39978 0.44329 1.13104 0.86124 1.03111 0.91394 1.40601 1.35844 1.14019 0.50376 0.46680 0.35241 1.13251 0.85922 0.97002 0.86358 1.26034 1.06511 1.05247 0.42683 0.27345 0.40107 1.15920 0.83111 0.82003 0.69140 0.94851 0.94225 1.17892 0.08126 0.05024 0.44191 1.17438 0.81391 0.75926 0.41052 0.91748 0.91823 0.76552 -0.14748 -0.33840 0.21313 1.17428 0.81401 0.75433 0.40292 0.91838 0.88435 0.82918 -0.15854 -0.14531 0.23594 1.17435 0.81388 0.74887 0.60673 0.91527 0.95131 0.75082 0.09474 0.19282 0.22133 1.17442 0.81400 0.75675 0.56782 0.93232 0.93317 0.73518 0.10583 0.13445 0.23462 1.17439 0.81404 0.75440 0.57094 0.95848 0.90604 0.74379 0.17861 0.03649 0.22679 1.17442 0.81387 0.75652 0.58256 0.91124 0.96868 0.71737 0.00367 0.14164 0.21205 1.17440 0.81412 0.75513 0.53334 0.92181 0.93927 0.74916 -0.01046 0.10243 0.23741 1.17490 0.81366 0.81235 0.38324 0.74644 0.84505 0.68801 0.10332 0.11123 0.08156 1.17437 0.81394 0.75310 0.55385 0.89899 0.94516 0.77065 0.06427 0.05208 0.26683 1.17453 0.81409 0.78765 0.23174 0.90051 0.83852 0.75167 0.08221 0.01323 0.17496 1.17425 0.81438 0.73263 0.70522 0.75530 0.99154 0.94220 0.07539 0.24479 0.20231 1.17425 0.81442 0.73381 0.71052 0.94458 0.79126 0.95323 0.20814 0.10542 0.21893 0.51372 0.23369 0.51396 0.23768 0.51128 0.22022 0.50692 0.21950 0.51447 0.24458 0.51812 0.25889 0.51100 0.26106 0.50241 0.20908 0.51103 0.26150 0.51149 0.24583 0.51084 0.24639 0.51196 0.24664 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 F F F 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 -0.162692 -0.168631 -0.164953 -0.304595 -0.144825 0.513459 0.290449 -0.470115 -0.388551 -0.363970 -0.282030 -0.216606 0.240241 -0.293253 0.230903 -0.638015 -0.654560 0.252595 0.248357 0.268499 0.273574 0.240951 0.222991 0.227944 0.288514 0.227467 0.242681 0.242771 0.241397 0.00000 -5.42706922e-01 -3.04930386e-01 6.03825852e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3794 -0.7751 0.1535 1.5897 -100.3183 -91.7151 -103.1026 29.2149 0.2666 0.1840 -1.9397 6.6636 -4.7239 29.2149 0.2666 0.1840 -37.6999 23.8752 12.7218 7.3747 -34.6522 4.5017 2.0061 -2.5746 3.6357 -2.1434 -6012.7656 -1318.3243 -191.7423 375.8107 -31.5789 5.6119 0.1075 -25.3633 -3.0135 -1268.5783 -1111.9723 -287.5534 1.3035 -10.5559 -39.1181 0 -892.9464216 4.984E-9 1.303E-4 -1.442087,4.9542141,-3.5121271,21.7205335,0.1981927,0.1367764 C01 [X(C12H12F3N1O1)] -0.5427069 -0.3049304 0.0603826 @ 0.000301851 0.000012382 0.000141161 0.000039395 -0.000053022 -0.000031842 0.000111919 -0.000025299 -0.000192154 -0.000040151 0.000205118 -0.000011460 -0.000420919 -0.000189323 0.000208715 0.000159862 0.000039906 -0.000016052 0.000060794 -0.000263975 0.000006118 -0.000093410 -0.000006053 0.000111235 -0.000065272 -0.000040738 -0.000023750 -0.000044259 0.000034702 -0.000091883 -0.000187944 0.000005367 -0.000018648 0.000051261 -0.000029186 -0.000009490 -0.000554183 0.000276913 0.000090703 0.000207152 0.000197728 -0.000045086 0.000330961 -0.000278168 -0.000135372 0.000127241 -0.000098556 0.000025613 -0.000003283 0.000051617 -0.000193157 0.000048788 0.000067091 0.000027101 0.000009281 -0.000014606 -0.000001645 0.000029173 0.000001044 0.000011874 0.000032837 -0.000021635 0.000049941 0.000008354 -0.000014827 -0.000002164 0.000022837 0.000155931 0.000012107 -0.000011786 0.000014821 0.000017558 0.000038216 0.000001037 -0.000041650 0.000039835 -0.000000500 0.000004299 -0.000106123 -0.000025693 0.000029846 -0.000031016 0.000083716 0.000087825 -0.000061411 -0.000085792 -0.000009744 231.1297095999999 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000056527 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1297095999999 0 1 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23021.inp" -scrdir="/scratch/" chk=000056527-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 000056527 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 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| 0.000545 0.000130 0.139673 0.032002 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.088345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4541103067 194 456 194 63 63 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 29 29 29 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 0 231.1297095999999 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272139 0.000000 2.265330 2.261916 0.000000 8.982311 7.706505 8.132644 0.000000 8.911541 7.179402 7.798906 2.335381 0.000000 4.875971 4.252113 4.453095 4.301389 5.007842 0.000000 2.433167 2.432001 2.438935 6.632334 6.831145 2.457199 0.000000 3.708108 2.868992 3.170735 5.285107 5.427627 1.421729 1.409511 0.000000 5.048482 5.032588 5.013722 5.064507 6.198391 1.425118 2.806044 2.440862 0.000000 2.802760 3.650132 3.382344 7.150366 7.744539 2.860355 1.415989 2.460046 2.445794 0.000000 6.216277 5.230092 5.561868 2.835766 3.709032 1.471068 3.826169 2.545838 2.491171 4.330418 0.000000 4.205097 4.798165 4.588029 6.462708 7.460491 2.470449 2.434693 2.825786 1.409512 1.410909 3.797462 0.000000 1.412258 1.420289 1.426123 7.752222 7.570606 3.822159 1.502933 2.507436 4.308566 2.529465 5.052993 3.815714 0.000000 6.729709 5.318787 5.820795 2.422301 2.464822 2.544671 4.490697 3.084615 3.789935 5.300587 1.365738 5.005873 5.440758 0.000000 8.223263 6.744578 7.260684 1.278163 1.395960 3.882927 5.976558 4.574668 4.946133 6.716176 2.471796 6.269210 6.930331 1.495828 0.000000 10.380693 8.644374 9.249339 2.780132 1.474114 6.326345 8.269393 6.861190 7.413500 9.124215 4.938775 8.735175 9.042014 3.824535 2.468425 0.000000 8.458954 6.514231 7.237993 3.702542 1.476219 5.288053 6.644683 5.314441 6.635285 7.758523 4.266085 7.742849 7.102468 2.900393 2.536357 2.520517 0.000000 4.042748 2.581640 3.158789 5.206299 4.879010 2.188379 2.166816 1.094708 3.441402 3.443664 2.795570 3.920293 2.694219 2.813217 4.277336 6.349253 4.517026 0.000000 6.116344 6.097959 6.076020 4.770533 6.282590 2.177718 3.902353 3.433116 1.096311 3.437304 2.680796 2.174022 5.404843 4.046099 4.933584 7.347564 6.946209 4.348797 0.000000 2.456309 3.967239 3.536645 8.242437 8.809396 3.954033 2.181851 3.448212 3.441544 1.093737 5.424116 2.184015 2.743635 6.376947 7.803693 10.201424 8.761873 4.340252 4.346505 0.000000 7.070630 6.254952 6.514350 2.420586 3.978645 2.199198 4.656340 3.501640 2.665405 4.900167 1.099853 4.073487 5.988951 2.091470 2.594941 4.968728 4.847903 3.877400 2.384327 5.974245 0.000000 4.850887 5.750032 5.443725 7.166819 8.369763 3.458628 3.428822 3.920241 2.174172 2.172692 4.664837 1.094465 4.698882 5.944884 7.118174 9.584167 8.745870 5.014749 2.502161 2.514863 4.746270 0.000000 6.236358 4.582589 5.196543 3.386298 2.678904 2.839325 4.211368 2.838357 4.238094 5.261432 2.148887 5.260382 4.892375 1.095098 2.244949 4.149874 2.506148 2.200112 4.724815 6.282041 3.086076 6.288057 0.000000 10.873595 9.120695 9.546059 3.539124 2.134334 6.945796 8.798919 7.404651 8.060331 9.698610 5.599245 9.359065 9.496428 4.455059 3.199274 1.106889 2.814666 6.835159 8.023597 10.764499 5.670144 10.223363 4.669901 0.000000 10.696223 9.114741 9.651275 2.253599 2.094463 6.318688 8.465716 7.063087 7.243753 9.173063 4.862186 8.619912 9.388724 3.980239 2.489366 1.100452 3.431104 6.709733 7.017367 10.264801 4.647802 9.380052 4.562132 1.800186 0.000000 10.842061 8.997411 9.827315 3.539638 2.134338 6.964618 8.824921 7.430450 8.074809 9.720619 5.613210 9.375549 9.534169 4.470225 3.205045 1.106767 2.816395 6.863062 8.032209 10.786049 5.677938 10.236626 4.692623 1.799348 1.799556 0.000000 7.847774 5.817418 6.844454 4.077420 2.150420 5.010927 6.166550 4.894133 6.379997 7.322400 4.156598 7.402128 6.550177 2.862922 2.871267 3.291370 1.105543 4.050156 6.783733 8.291696 4.856244 8.425903 2.277557 3.791062 4.117423 3.361540 0.000000 8.043126 6.152167 6.587981 4.118548 2.153859 5.131063 6.287054 5.013683 6.501558 7.447429 4.266072 7.528170 6.650235 2.966081 2.926075 3.235086 1.107013 4.165536 6.900565 8.418091 4.953957 8.553106 2.389790 3.256542 4.079414 3.740231 1.800075 0.000000 9.409233 7.381293 8.151690 4.437498 2.103352 6.387642 7.690159 6.383189 7.731181 8.835110 5.342566 8.841529 8.061663 3.978849 3.410979 2.519099 1.101582 5.541539 8.018009 9.825511 5.862925 9.844873 3.597991 2.581679 3.591242 2.522247 1.779441 1.782299 0.000000 C12H12F3NO 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 0 231.1297095999999 AuxInfo=1/0/N:16,17,12,9,10,11,14,8,6,7,15,13,1,2,3,5,4/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29FFFO1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s6;s9s10;s1s2s3s7;s11;s4s5s14;s5;s5;s8;s9;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8358518 0.1869847 0.1577533 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6813 LenP2D= 22286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -892.622525165259 -891.861501942126 0.761023223133 -892.550313220525 -0.688811278398 -892.882820905913 -0.332507685389 -892.901364175545 -0.018543269631 -892.942819349162 -0.041455173617 -892.945848331369 -0.003028982207 -892.946189049301 -0.000340717933 -892.946291415123 -0.000102365822 -892.946309392457 -0.000017977334 -892.946312544008 -0.000003151551 -892.946419223069 -0.000106679061 -892.946419346940 -0.000000123871 -892.946419387988 -0.000000041047 -892.946419437686 -0.000000049698 -892.946419445646 -0.000000007960 -892.946419446405 -0.000000000759 -892.946419446485 -0.000000000080 -892.946419446479 0.000000000006 -892.946419446 19 8.887761235883e+02 -4.377791769415e+03 1.454615116074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 6.10D+02 2.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.29D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 5.50D-01 8.39D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 2.84D-04 2.18D-03. 66 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 5.54D-08 2.70D-05. 10 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 5.72D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.34D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.710 -29.293 158.761 0.320 -0.109 72.675 422.996 -61.296 336.614 0.809 0.587 114.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.900S 2017-05-24T11:06:47.000+02:00 -24.31069 -24.30702 -24.30210 -18.72517 -14.03945 -10.15697 -9.99897 -9.95686 -9.94685 -9.94446 -9.94153 -9.94091 -9.93547 -9.93515 -9.92842 -9.92584 -9.92308 -1.19119 -1.11788 -1.10959 -0.93937 -0.85427 -0.81867 -0.75396 -0.72847 -0.69743 -0.66624 -0.64847 -0.64236 -0.59650 -0.57532 -0.54751 -0.51863 -0.51752 -0.50895 -0.48569 -0.46888 -0.46654 -0.43806 -0.42922 -0.42890 -0.41508 -0.40122 -0.39311 -0.39175 -0.37345 -0.37304 -0.37223 -0.36565 -0.36356 -0.35694 -0.35529 -0.34983 -0.34643 -0.33954 -0.33640 -0.33113 -0.31971 -0.28911 -0.26048 -0.22445 -0.20450 -0.20235 -0.10699 -0.08271 -0.03515 0.02780 0.02935 0.03868 0.05684 0.06492 0.07038 0.07958 0.09025 0.10318 0.10600 0.11427 0.11769 0.13224 0.13429 0.14618 0.14870 0.16050 0.16973 0.18602 0.18892 0.19592 0.20292 0.20451 0.21849 0.23350 0.24051 0.24447 0.25190 0.25557 0.27188 0.27425 0.28434 0.28715 0.29133 0.29887 0.30793 0.31339 0.32610 0.32915 0.33436 0.33994 0.34931 0.35432 0.36459 0.37832 0.38281 0.38543 0.40228 0.40365 0.41686 0.42800 0.43024 0.43905 0.46500 0.47127 0.47168 0.48299 0.49305 0.50758 0.54360 0.55693 0.56917 0.60167 0.62998 0.63656 0.65847 0.67515 0.68453 0.71432 0.72776 0.75699 0.77097 0.79046 0.79861 0.81727 0.84370 0.84712 0.86231 0.88772 0.89369 0.91171 0.92578 0.93882 0.95525 0.98430 0.98804 1.00647 1.02015 1.02687 1.04952 1.05548 1.06985 1.08460 1.09085 1.10428 1.12342 1.12983 1.13357 1.16997 1.19857 1.22871 1.25455 1.26597 1.35572 1.42546 1.44555 1.47044 1.69718 1.78194 1.84661 2.17312 22.22054 22.39678 22.45097 22.50491 22.52159 22.53690 22.56013 22.59428 22.64793 22.68871 22.74462 22.77280 31.50209 41.56610 52.90088 52.92822 53.05552 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 F F F 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 -0.162694 -0.168634 -0.164957 -0.304595 -0.144816 0.513433 0.290478 -0.470087 -0.388546 -0.364007 -0.282029 -0.216608 0.240247 -0.293281 0.230920 -0.638042 -0.654556 0.252597 0.248355 0.268505 0.273571 0.240951 0.223000 0.227951 0.288521 0.227471 0.242680 0.242771 0.241400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F O N C C C C C C C C C C C C -0.162694 -0.168634 -0.164957 -0.304595 -0.144816 0.513433 0.290478 -0.217489 -0.140191 -0.095502 -0.008458 0.024343 0.240247 -0.070281 0.230920 0.105901 0.072295 0.00000 5.45422336e-01 -2.98878414e-01 -6.56390645e-02 2.43710404e+02 -2.92928024e+01 1.58760774e+02 3.19951251e-01 -1.09057701e-01 7.26753062e+01 -16.8657 -2.9708 -0.0002 0.0004 0.0005 2.4794 5.5432 22.7083 49.4513 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 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 -16.0120 22.6632 49.4350 52.9998 84.7749 99.9534 120.1702 135.1578 139.9711 168.8048 213.7724 249.2124 265.3549 277.6154 300.9262 320.9994 351.0147 376.5350 415.2826 426.3762 475.6835 501.4509 533.5581 566.2552 603.1927 608.9724 620.5693 678.9547 699.1805 704.6266 811.2356 817.1203 881.4595 901.0359 909.1030 934.8733 975.0997 985.3359 987.4158 993.9696 1010.0197 1016.9702 1054.6761 1060.6089 1089.5170 1105.2994 1131.7881 1133.9226 1189.1352 1195.6099 1245.7251 1258.2338 1301.3007 1307.6675 1323.7494 1379.9944 1391.4198 1413.6411 1443.2338 1444.2558 1474.9085 1478.8238 1482.9809 1493.9613 1496.0866 1559.3405 1590.9560 1615.7336 1652.8140 2966.2691 2972.2695 3044.5361 3049.8575 3101.2034 3103.4563 3117.7313 3136.4950 3142.4079 3154.1303 3157.4847 3177.5562 15.3593 4.0708 4.6506 3.3136 1.4080 3.1028 2.4892 2.7501 5.8467 1.3774 8.5807 4.4300 2.4722 3.7769 6.2063 8.4960 6.0878 5.3042 2.9483 4.6754 4.6461 8.7228 5.1136 6.5666 5.4115 11.1926 4.8967 4.0399 8.0258 2.2954 1.5245 6.2026 1.8471 4.3842 1.6960 1.4104 2.9245 7.0777 5.8660 1.4238 5.8358 1.2196 1.4816 2.9504 1.2267 1.9211 1.8917 1.3982 1.0911 1.8083 5.0078 1.6439 1.7619 2.4233 1.3627 2.8781 5.9814 1.2036 1.2308 3.1078 1.6506 1.3994 1.0723 1.0534 1.1298 6.4512 5.9207 6.0598 5.7482 1.0354 1.0372 1.1019 1.1016 1.0975 1.0896 1.0972 1.0886 1.0908 1.0914 1.0923 1.0982 0.0023 0.0012 0.0067 0.0055 0.0060 0.0183 0.0212 0.0296 0.0675 0.0231 0.2310 0.1621 0.1026 0.1715 0.3311 0.5158 0.4419 0.4431 0.2996 0.5008 0.6194 1.2923 0.8577 1.2406 1.1601 2.4455 1.1111 1.0972 2.3116 0.6715 0.5911 2.4400 0.8455 2.0971 0.8258 0.7263 1.6383 4.0487 3.3697 0.8288 3.5076 0.7431 0.9710 1.9554 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