Gaussian 09 GINC-KIMIK2065 CBGUSER 000008148 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000008148.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 000008148 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 18 4 10 11 5 12 13 6 14 15 7 16 17 8 19 20 9 21 22 23 24 25 26 27 28 1.458 1.456 1.0197 1.5278 1.0966 1.0969 1.5276 1.097 1.0967 1.5291 1.0974 1.0974 1.5291 1.0975 1.0974 1.5205 1.0963 1.0962 1.5203 1.0964 1.0962 1.0946 1.0947 1.0947 1.0945 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 18 18 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.899 109.8034 109.8454 110.3303 110.0091 110.1684 109.0766 109.352 107.8568 110.3331 110.2853 109.9631 109.3304 109.0493 107.83 111.1852 109.9261 109.7017 109.3041 109.5459 107.0864 111.1915 109.8593 109.7671 109.4052 109.435 107.0911 111.505 109.8763 109.872 109.0498 109.2021 107.233 111.5095 109.8786 109.866 109.0501 109.2099 107.2236 110.2551 111.0158 110.9902 108.0742 108.0861 108.3133 110.2627 111.0147 110.9929 108.0776 108.0794 108.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 179.5697 59.1815 -59.5959 -58.8476 -179.2358 61.9868 -179.6628 59.4517 -59.3362 58.7791 -62.1064 179.1057 179.1303 57.9575 -59.5436 -59.9232 178.904 61.4029 57.8093 -63.3635 179.1354 179.1294 57.8703 -59.6359 -59.4165 179.3243 61.8182 58.2555 -63.0036 179.4903 178.5493 57.5198 -60.232 -59.9141 179.0564 61.3046 57.1321 -63.8974 178.3508 178.5507 57.5162 -60.2219 -59.9248 179.0408 61.3027 57.1217 -63.9128 178.3491 179.9454 -60.3167 60.209 -58.5442 61.1938 -178.2805 58.3374 178.0754 -61.3989 179.9248 -60.3287 60.1901 -58.5587 61.1878 -178.2934 58.3162 178.0627 -61.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20749 LenC2= 3902 LenP2D= 13109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00385 0.00394 0.00412 0.00494 0.00499 0.00605 0.00938 0.02238 0.03512 0.03516 0.03569 0.03572 0.04295 0.04462 0.04840 0.04850 0.04878 0.04934 0.05542 0.05546 0.05557 0.05569 0.05626 0.05684 0.08400 0.08416 0.08423 0.08502 0.09237 0.09489 0.11734 0.12243 0.12250 0.12260 0.12307 0.12756 0.12790 0.16000 0.16000 0.16000 0.16001 0.16096 0.16125 0.21893 0.21897 0.21899 0.21910 0.21983 0.22734 0.25147 0.29506 0.29586 0.29637 0.30052 0.30331 0.31719 0.32935 0.33963 0.33968 0.33980 0.33995 0.34021 0.34053 0.34056 0.34090 0.34098 0.34106 0.34202 0.34271 0.34276 0.34282 0.34295 0.34306 0.34486 0.37270 0.37737 0.44257 RFO step: Lambda=-4.65606698D-07. 1 2 3 0.00171259 0.00000300 0.00000000 0.00000189 0.00000069 0.00000069 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 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 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 2.79669 2.79679 1.94882 2.91163 2.09576 2.11984 2.91164 2.11980 2.09574 2.92031 2.10050 2.09261 2.92032 2.09261 2.10044 2.91742 2.09612 2.09640 2.91744 2.09639 2.09613 2.08906 2.09055 2.09104 2.08906 2.09102 2.09056 2.00335 1.93556 1.93558 1.94079 1.88216 1.96724 1.90875 1.90585 1.85638 1.94078 1.96715 1.88211 1.90608 1.90866 1.85638 1.97308 1.90822 1.89588 1.90313 1.92161 1.85840 1.97306 1.89570 1.90827 1.92170 1.90313 1.85847 1.96779 1.90528 1.90862 1.91177 1.91225 1.85468 1.96779 1.90859 1.90533 1.91222 1.91177 1.85470 1.94666 1.93619 1.93636 1.88249 1.88192 1.87751 1.94666 1.93651 1.93605 1.88190 1.88250 1.87751 3.13723 1.04466 -0.99913 -0.93552 -3.02808 1.21131 -3.13507 1.00106 -1.04265 0.93768 -1.20937 3.03010 3.13525 1.01172 -1.00964 -1.07123 3.08842 1.06706 0.95356 -1.16997 3.09185 -3.13556 1.00935 -1.01201 -0.95383 -3.09210 1.16973 1.07104 -1.06723 -3.08859 -3.13955 1.01473 -1.00763 -1.01315 3.14113 1.11877 1.01976 -1.10915 -3.13151 3.14085 1.00900 -1.01339 -1.01864 3.13270 1.11031 1.01441 -1.11744 -3.13983 -3.13814 -1.03916 1.04668 -1.01289 1.08609 -3.11126 1.01518 3.11416 -1.08319 3.13596 -1.04878 1.03707 -1.01743 1.08102 -3.11632 1.01065 3.10909 -1.08825 -0.00009 -0.00011 -0.00007 0.00010 -0.00002 0.00004 0.00010 0.00005 -0.00001 0.00011 -0.00001 0.00002 0.00010 0.00002 0.00001 0.00008 0.00000 -0.00001 0.00007 0.00000 0.00000 0.00005 0.00001 0.00000 0.00005 0.00000 0.00001 0.00008 -0.00001 -0.00001 0.00012 0.00001 -0.00003 -0.00008 -0.00006 0.00004 0.00012 -0.00002 0.00000 -0.00008 -0.00007 0.00004 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00044 -0.00044 -0.00026 0.00015 -0.00003 0.00024 0.00015 0.00024 -0.00004 -0.00003 0.00007 0.00011 -0.00004 0.00009 0.00008 0.00030 0.00004 0.00001 0.00031 0.00002 0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00003 0.00003 0.00078 0.00072 0.00076 0.00037 0.00039 0.00020 -0.00076 -0.00012 -0.00013 0.00036 0.00026 0.00032 -0.00018 -0.00067 -0.00014 0.00015 0.00001 0.00018 0.00006 -0.00039 -0.00001 0.00013 0.00045 -0.00013 -0.00038 0.00003 -0.00011 -0.00002 -0.00009 -0.00003 -0.00005 0.00021 -0.00002 0.00000 -0.00008 -0.00005 0.00013 0.00001 -0.00002 -0.00003 0.00014 0.00035 -0.00022 -0.00020 -0.00006 -0.00003 0.00027 0.00023 -0.00022 -0.00021 -0.00007 0.00097 0.00144 0.00124 0.00330 0.00377 0.00357 -0.00150 -0.00171 -0.00190 -0.00381 -0.00403 -0.00421 0.00110 0.00093 0.00084 0.00133 0.00115 0.00106 0.00068 0.00050 0.00041 0.00057 0.00065 0.00060 0.00102 0.00109 0.00104 0.00038 0.00046 0.00040 -0.00124 -0.00110 -0.00101 -0.00109 -0.00095 -0.00086 -0.00130 -0.00115 -0.00107 0.00187 0.00177 0.00185 0.00226 0.00216 0.00225 0.00193 0.00183 0.00191 0.00060 0.00040 0.00064 0.00044 0.00023 0.00048 0.00050 0.00030 0.00055 0.00030 0.00018 0.00042 0.00029 0.00017 0.00041 0.00035 0.00023 0.00048 -0.00033 -0.00040 -0.00006 0.00019 0.00006 -0.00005 0.00019 -0.00002 0.00007 0.00036 -0.00006 -0.00002 0.00037 -0.00002 -0.00002 -0.00014 -0.00003 -0.00006 -0.00015 -0.00005 -0.00004 0.00017 0.00000 -0.00004 0.00017 -0.00002 -0.00001 0.00022 0.00029 0.00025 0.00022 0.00024 -0.00029 0.00009 -0.00043 0.00019 0.00023 -0.00026 0.00026 -0.00056 0.00015 0.00020 -0.00036 0.00030 -0.00007 -0.00009 0.00009 0.00017 -0.00033 -0.00009 0.00034 0.00002 -0.00007 0.00016 0.00005 0.00010 0.00031 -0.00023 -0.00049 0.00027 0.00004 0.00036 0.00007 -0.00043 -0.00027 0.00025 -0.00001 -0.00020 -0.00006 0.00006 0.00002 0.00020 -0.00001 -0.00013 -0.00015 0.00004 0.00005 0.00021 0.00058 0.00019 -0.00003 0.00135 0.00096 0.00074 -0.00136 -0.00061 -0.00087 -0.00216 -0.00140 -0.00167 0.00027 0.00042 0.00009 0.00075 0.00090 0.00057 0.00080 0.00094 0.00061 -0.00055 -0.00029 -0.00061 -0.00112 -0.00086 -0.00118 -0.00111 -0.00085 -0.00118 -0.00117 -0.00098 -0.00154 -0.00109 -0.00090 -0.00146 -0.00089 -0.00070 -0.00126 0.00022 0.00048 -0.00005 -0.00011 0.00015 -0.00038 0.00006 0.00032 -0.00022 0.00008 0.00002 0.00010 0.00007 0.00002 0.00010 -0.00001 -0.00007 0.00001 0.00066 0.00062 0.00070 0.00084 0.00080 0.00088 0.00074 0.00070 0.00078 -0.00078 -0.00084 -0.00032 0.00034 0.00002 0.00019 0.00033 0.00022 0.00003 0.00033 0.00001 0.00009 0.00033 0.00007 0.00006 0.00016 0.00001 -0.00004 0.00015 -0.00003 -0.00001 0.00015 0.00002 0.00000 0.00015 0.00001 0.00002 0.00101 0.00102 0.00102 0.00059 0.00062 -0.00009 -0.00067 -0.00055 0.00007 0.00059 0.00000 0.00058 -0.00075 -0.00052 0.00006 -0.00021 0.00031 0.00011 -0.00004 -0.00030 0.00016 -0.00020 0.00036 0.00021 -0.00036 -0.00004 0.00005 0.00004 0.00001 0.00028 -0.00029 -0.00029 0.00026 0.00003 0.00029 0.00002 -0.00030 -0.00026 0.00023 -0.00004 -0.00005 0.00029 -0.00016 -0.00019 0.00014 -0.00004 0.00015 0.00008 -0.00018 -0.00015 0.00014 0.00156 0.00163 0.00121 0.00466 0.00474 0.00431 -0.00286 -0.00233 -0.00278 -0.00597 -0.00543 -0.00588 0.00137 0.00134 0.00093 0.00208 0.00205 0.00163 0.00147 0.00145 0.00103 0.00003 0.00036 -0.00001 -0.00010 0.00024 -0.00014 -0.00073 -0.00040 -0.00077 -0.00241 -0.00208 -0.00255 -0.00218 -0.00185 -0.00232 -0.00219 -0.00186 -0.00233 0.00209 0.00225 0.00180 0.00215 0.00231 0.00186 0.00199 0.00215 0.00170 0.00068 0.00041 0.00074 0.00051 0.00025 0.00058 0.00049 0.00023 0.00056 0.00096 0.00080 0.00112 0.00113 0.00097 0.00130 0.00109 0.00093 0.00126 2.79591 2.79595 1.94850 2.91198 2.09579 2.12004 2.91197 2.12001 2.09577 2.92064 2.10051 2.09270 2.92064 2.09268 2.10050 2.91759 2.09612 2.09636 2.91759 2.09636 2.09612 2.08920 2.09058 2.09104 2.08921 2.09104 2.09058 2.00436 1.93657 1.93659 1.94138 1.88278 1.96715 1.90808 1.90529 1.85645 1.94137 1.96715 1.88269 1.90533 1.90815 1.85645 1.97286 1.90853 1.89599 1.90309 1.92130 1.85856 1.97286 1.89606 1.90847 1.92135 1.90309 1.85852 1.96783 1.90529 1.90890 1.91148 1.91197 1.85494 1.96782 1.90887 1.90535 1.91192 1.91151 1.85493 1.94662 1.93614 1.93665 1.88233 1.88173 1.87764 1.94662 1.93665 1.93613 1.88172 1.88235 1.87764 3.13878 1.04629 -0.99792 -0.93086 -3.02334 1.21562 -3.13793 0.99873 -1.04543 0.93172 -1.21480 3.02422 3.13663 1.01306 -1.00872 -1.06915 3.09047 1.06870 0.95504 -1.16853 3.09288 -3.13553 1.00972 -1.01202 -0.95393 -3.09186 1.16959 1.07031 -1.06762 -3.08936 3.14123 1.01265 -1.01018 -1.01533 3.13928 1.11645 1.01757 -1.11101 -3.13384 -3.14025 1.01125 -1.01159 -1.01648 3.13501 1.11217 1.01639 -1.11529 -3.13814 -3.13747 -1.03875 1.04742 -1.01238 1.08633 -3.11068 1.01567 3.11439 -1.08263 3.13691 -1.04798 1.03819 -1.01630 1.08199 -3.11503 1.01174 3.11003 -1.08699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000036 0.009462 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.389511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 18 4 10 11 5 12 13 6 14 15 7 16 17 8 19 20 9 21 22 23 24 25 26 27 28 1.4799 1.48 1.0313 1.5408 1.109 1.1218 1.5408 1.1217 1.109 1.5454 1.1115 1.1074 1.5454 1.1074 1.1115 1.5438 1.1092 1.1094 1.5438 1.1094 1.1092 1.1055 1.1063 1.1065 1.1055 1.1065 1.1063 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 3 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 18 18 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.7835 110.8991 110.9005 111.1993 107.8398 112.7147 109.3636 109.1969 106.3629 111.1986 112.7094 107.837 109.2103 109.3584 106.3629 113.0489 109.3331 108.626 109.0415 110.0999 106.4786 113.0479 108.6156 109.3355 110.1055 109.0413 106.4824 112.7463 109.1647 109.3558 109.5362 109.564 106.2654 112.7461 109.3539 109.1675 109.5621 109.5362 106.2665 111.5354 110.9355 110.9453 107.859 107.8259 107.5731 111.5355 110.9537 110.9276 107.8251 107.8592 107.5732 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 10 11 4 10 11 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 179.7498 59.8546 -57.2461 -53.6011 -173.4963 69.403 -179.6263 57.3565 -59.7395 53.7253 -69.2919 173.6121 179.6368 57.967 -57.8483 -61.3767 176.9536 61.1382 54.6351 -67.0346 177.15 -179.6543 57.8318 -57.9837 -54.6503 -177.1642 67.0203 61.3663 -61.1477 -176.9631 180.1173 58.1396 -57.7331 -58.049 179.9733 64.1005 58.428 -63.5497 -179.4224 -180.0428 57.8114 -58.0632 -58.3635 179.4907 63.6161 58.1212 -64.0246 -179.8992 -179.8025 -59.5397 59.9701 -58.0346 62.2282 -178.262 58.1653 178.428 -62.0622 179.6771 -60.0906 59.4195 -58.2944 61.9378 -178.5521 57.9057 178.138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458040 0.000000 1.456023 2.400100 0.000000 2.451080 1.527769 3.753798 0.000000 2.449381 3.754249 1.527642 4.899300 0.000000 3.806868 2.522018 4.922007 1.529072 6.229641 0.000000 3.805074 4.921995 2.522066 6.229337 1.529144 7.443720 0.000000 4.971733 3.875738 6.235191 2.520790 7.419969 1.520459 8.735044 0.000000 4.970008 6.235459 3.875611 7.420026 2.520772 8.735396 1.520282 9.940648 0.000000 2.103033 1.096649 2.647820 2.152180 4.061065 2.751980 5.050863 4.153378 6.431284 0.000000 2.105246 1.096949 2.653648 2.155934 4.069632 2.739353 5.067628 4.162099 6.437645 1.773045 0.000000 2.104948 2.653717 1.096960 4.070579 2.155555 5.060900 2.751947 6.442694 4.154958 3.004008 2.432702 0.000000 2.100733 2.647812 1.096691 4.059835 2.151750 5.058362 2.738185 6.426540 4.159196 2.420003 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1.785857 0.000000 2.174987 2.791860 1.121748 4.221331 2.183961 5.266604 2.779535 6.660987 4.226029 3.119584 2.620579 0.000000 2.103769 2.728415 1.109020 4.141845 2.176402 5.200642 2.829852 6.585818 4.258988 2.493347 3.116838 1.785829 0.000000 2.727905 2.177944 4.124861 1.111535 5.074534 2.178181 6.506297 2.796864 7.591742 3.093357 2.557896 4.408551 4.673336 0.000000 2.714221 2.165665 4.108102 1.107362 5.055845 2.188738 6.488902 2.814758 7.573700 2.500665 3.093003 4.730128 4.294605 1.777654 0.000000 2.713950 4.107169 2.165532 5.055582 1.107364 6.488304 2.188815 7.573720 2.814349 4.292724 4.729478 3.093015 2.500489 5.216739 4.886076 0.000000 2.728085 4.125571 2.177956 5.074633 1.111505 6.506715 2.178160 7.591543 2.797428 4.673843 4.410334 2.558005 3.093302 4.922608 5.216348 1.777675 0.000000 1.031269 2.083899 2.083963 2.670803 2.671766 4.125867 4.126616 5.137108 5.138484 2.974777 2.549591 2.548858 2.974869 2.465010 2.961054 2.962257 2.466158 0.000000 4.172543 2.802406 5.200931 2.178062 6.563599 1.109217 7.746886 2.181531 9.090886 2.603663 3.088999 5.451872 5.096333 3.092919 2.540257 6.637552 6.889252 4.655719 0.000000 4.170062 2.802287 5.199739 2.180651 6.563512 1.109368 7.745423 2.182003 9.090061 3.167062 2.542611 5.160392 5.404477 2.533282 3.100694 6.870967 6.656181 4.347303 1.774929 0.000000 4.170551 5.200898 2.802852 6.564021 2.180624 7.746340 1.109360 9.090347 2.181981 5.406858 5.161470 2.543607 3.167798 6.655493 6.872007 3.100728 2.532718 4.347748 7.899833 7.695938 0.000000 4.172152 5.199790 2.801840 6.563132 2.178108 7.745997 1.109226 9.090614 2.181546 5.095544 5.449666 3.088379 2.602880 6.888416 6.638451 2.540837 3.092926 4.656060 7.697115 7.897243 1.774942 0.000000 6.006928 4.771838 7.257841 3.536594 8.499477 2.204195 9.820790 1.105481 11.071723 4.956715 4.905408 7.449504 7.380596 3.814099 3.830694 8.560103 8.578526 6.133081 2.529228 2.530555 9.935525 9.935358 0.000000 5.222634 4.272083 6.597108 2.835533 7.649245 2.197222 9.067325 1.106272 10.186324 4.468340 4.792234 7.037388 6.726164 3.156603 2.626707 7.510977 7.736072 5.339408 2.547573 3.107814 9.362409 9.192369 1.787744 0.000000 5.222526 4.273391 6.597880 2.839162 7.651185 2.197543 9.067952 1.106532 10.187662 4.821440 4.458679 6.814263 6.965397 2.609302 3.176633 7.721334 7.530205 5.073271 3.107713 2.547267 9.191758 9.363282 1.787578 1.785338 0.000000 6.006978 7.257834 4.771837 8.499487 3.536601 9.820795 2.204206 11.071722 1.105483 7.380125 7.450097 4.906457 4.955784 8.578740 8.560072 3.829909 3.815027 6.134570 9.935687 9.935180 2.531347 2.528433 11.994060 11.168657 11.170200 0.000000 5.224100 6.599768 4.274551 7.652853 2.840240 9.069834 2.197650 10.189182 1.106523 6.966746 6.817162 4.460244 4.821978 7.532078 7.722527 3.177470 2.611115 5.076222 9.365370 9.193820 2.546550 3.107769 11.171688 10.292480 10.137900 1.787564 0.000000 5.221170 6.595212 4.270949 7.647609 2.834483 9.065469 2.197134 10.184817 1.106278 6.723393 7.036121 4.791852 4.466883 7.735056 7.509290 2.625088 3.155939 5.339480 9.190310 9.360323 3.107752 2.548282 11.167182 10.132214 10.289726 1.787753 1.785336 0.000000 9.0346382 0.3533601 0.3462919 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= 124 124 124 124 124 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20749 LenC2= 3880 LenP2D= 13011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.157972047847 -370.255247969432 -0.097275921585 -370.455546939627 -0.200298970195 -370.455461832059 0.000085107569 -370.457327508929 -0.001865676870 -370.457408366764 -0.000080857836 -370.457410526419 -0.000002159655 -370.457662095213 -0.000251568794 -370.457662184113 -0.000000088901 -370.457662184259 -0.000000000146 -370.457662186316 -0.000000002056 -370.457662186364 -0.000000000048 -370.457662186368 -0.000000000005 -370.457662186375 -0.000000000006 -370.457662186 14 3.689731687577e+02 -1.764466774223e+03 5.725052738657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227470. IVT= 69294 IEndB= 69294 NGot= 402653184 MDV= 368498995 LenX= 368498995 LenY= 368482170 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.67907814e-04 2.65467694e-01 -3.88112234e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001007384 -0.000201814 0.013573984 0.009281058 -0.013117095 0.000796445 -0.010098755 -0.012476822 0.001520753 0.001135197 0.009225703 0.002125941 -0.001338547 0.009105242 0.002377193 0.000292954 -0.004584739 -0.000710342 -0.000222518 -0.004507595 -0.001771976 0.006304118 0.001801245 -0.000083728 -0.006346710 0.001713486 0.000488989 -0.002124915 0.003538666 0.005500310 0.004023061 0.012687390 -0.009736211 -0.004012614 0.012648620 -0.009733760 0.002067365 0.003618395 0.005533436 -0.000354934 -0.005366497 -0.006265654 -0.001915086 -0.003672700 0.004592916 0.002277637 -0.003692877 0.004401975 -0.000019222 -0.005205038 -0.006471054 0.000054349 -0.008688111 -0.005978262 -0.001471977 0.005738866 0.005474095 -0.000870434 0.005774131 -0.005799752 0.001033923 0.006119977 -0.005418002 0.001345760 0.005344662 0.005882407 0.007950675 0.001943239 -0.000037897 0.000689751 -0.004705794 0.005428822 0.000942666 -0.005160154 -0.005239698 -0.007988134 0.001971913 0.000083714 -0.000833943 -0.004745801 -0.005616234 -0.000808111 -0.005106498 0.005081592 0.013573984 0.005557670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -370.464330208590 -370.464531930226 -0.000201721636 -370.464531995796 -0.000000065570 -370.464820138660 -0.000288142864 -370.464820121753 0.000000016907 -370.464820247177 -0.000000125424 -370.464820254024 -0.000000006848 -370.464820254335 -0.000000000311 -370.464820254352 -0.000000000017 -370.464820254364 -0.000000000011 -370.464820254 10 3.683510858001e+02 -1.748871705981e+03 5.650955242640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227470. IVT= 69294 IEndB= 69294 NGot= 402653184 MDV= 368498995 LenX= 368498995 LenY= 368482170 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= 8256 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 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 -13.968024 -9.907932 -9.907922 -9.887321 -9.887309 -9.883247 -9.883221 -9.877803 -9.877791 -0.810138 -0.713636 -0.699551 -0.649832 -0.615872 -0.556682 -0.538451 -0.516930 -0.506260 -0.428067 -0.410313 -0.399822 -0.395405 -0.376530 -0.359659 -0.355201 -0.354137 -0.326876 -0.322563 -0.307991 -0.296204 -0.295345 -0.285200 -0.283372 -0.274920 -0.271130 -0.267047 -0.157612 0.071847 0.093455 0.093956 0.098550 0.100386 0.115788 0.129723 0.144103 0.145417 0.156941 0.162642 0.164624 0.167558 0.175606 0.180254 0.181357 0.188932 0.190456 0.195323 0.201039 0.209192 0.217888 0.225326 0.234160 0.240180 0.246050 0.266954 0.272930 0.279729 0.280007 0.297292 0.302480 0.307533 0.315969 0.319948 0.330654 0.335353 0.357037 0.366466 0.383633 0.387777 0.408706 0.426188 0.426710 0.481143 0.487003 0.498252 0.506992 0.508533 0.517865 0.626553 0.659460 0.790684 0.816796 0.831019 0.851794 0.878797 0.931552 0.935672 0.975770 0.987357 0.989929 1.001558 1.006706 1.028818 1.036088 1.083982 1.085999 1.095841 1.103948 1.115192 1.120366 1.142345 1.160784 1.170924 1.190076 1.198537 1.231383 1.247337 1.360542 1.425484 1.589103 22.491139 22.533548 22.590856 22.607096 22.642845 22.654321 22.671675 22.677242 31.532834 22.048921 15.958568 15.959701 15.959106 15.959107 15.957774 15.957875 15.957761 15.957776 1.733044 1.341863 1.376002 1.410926 1.466797 1.470084 1.384895 1.251589 1.246108 0.979113 0.847203 1.072444 1.241183 0.978185 1.150380 0.972918 1.080381 1.164908 1.197222 1.154293 1.084020 1.280150 1.161882 1.175572 1.033311 1.066987 1.509578 1.627916 1.127756 0.929828 1.041799 1.027746 1.151883 1.022800 0.968298 1.233335 0.802248 1.214566 1.231634 1.203275 1.199534 1.221235 0.818152 0.903427 1.266831 1.063197 1.159529 1.153559 1.215570 1.079919 1.406879 1.355454 1.528891 1.681493 1.531932 1.571617 1.118962 1.315424 1.069936 1.447683 1.713444 1.095048 1.166836 1.335724 1.793016 1.512891 1.318023 1.915897 1.707919 2.000554 2.526385 1.785857 2.550598 2.485930 1.878130 1.247201 2.439373 2.666270 2.029926 2.048823 2.555524 2.363221 2.311202 3.093607 2.906419 3.080973 3.119682 3.105142 2.465168 3.125661 3.066197 3.038092 2.814573 2.447263 2.574505 2.575177 2.581384 2.692627 2.557506 2.628052 2.593030 2.736714 2.538395 2.549148 2.544175 2.616264 2.576463 2.921780 2.718884 3.490385 57.411179 57.416557 57.403834 57.407080 57.390133 57.387065 57.372317 57.373719 80.072665 3.683510858001D+02 PT431.700S 2017-04-16T02:10:18.000+02:00 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238107 -0.385383 -0.385759 -0.370874 -0.370811 -0.354307 -0.354542 -0.697048 -0.697234 0.208926 0.178353 0.178323 0.208557 0.178389 0.214622 0.215541 0.177754 0.228603 0.196956 0.195666 0.194502 0.198544 0.216575 0.213183 0.209932 0.216617 0.209934 0.213088 0.00000 -9.88325 -9.88322 -9.87780 -9.87779 -0.81014 -0.71364 -0.69955 -0.64983 -0.61587 -0.55668 -0.53845 -0.51693 -0.50626 -0.42807 -0.41031 -0.39982 -0.39540 -0.37653 -0.35966 -0.35520 -0.35414 -0.32688 -0.32256 -0.30799 -0.29620 -0.29534 -0.28520 -0.28337 -0.27492 -0.27113 -0.26705 -0.15761 0.07185 0.09345 0.09396 0.09855 0.10039 0.11579 0.12972 0.14410 0.14542 0.15694 0.16264 0.16462 0.16756 0.17561 0.18025 0.18136 0.18893 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15938 0.83097 0.83500 0.76756 0.89415 0.99255 1.15104 0.07991 0.22915 0.33643 1.17435 0.81426 0.73175 0.61624 0.81639 0.87146 0.93386 0.02699 0.12647 0.24560 1.17435 0.81426 0.73175 0.61627 0.81638 0.87145 0.93386 0.02697 0.12649 0.24569 1.17431 0.81422 0.72529 0.61337 0.85673 0.87763 0.92022 0.05435 0.14276 0.18736 1.17431 0.81422 0.72530 0.61332 0.85670 0.87762 0.92026 0.05431 0.14269 0.18741 1.17431 0.81431 0.72454 0.60428 0.85226 0.88012 0.91771 0.05055 0.13821 0.18664 1.17431 0.81431 0.72454 0.60428 0.85226 0.88012 0.91770 0.05057 0.13823 0.18661 1.17426 0.81437 0.72514 0.68401 0.88569 0.89656 0.91667 0.16984 0.19248 0.23109 1.17426 0.81437 0.72514 0.68401 0.88568 0.89656 0.91668 0.16983 0.19248 0.23111 0.51603 0.28066 0.51267 0.31698 0.51268 0.31686 0.51603 0.28069 0.51306 0.31287 0.51187 0.27548 0.51187 0.27553 0.51307 0.31279 0.50710 0.26048 0.51378 0.29342 0.51396 0.29507 0.51396 0.29504 0.51377 0.29348 0.51142 0.27381 0.51078 0.27772 0.51088 0.28107 0.51142 0.27382 0.51089 0.28104 0.51078 0.27774 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276135 -0.357345 -0.357471 -0.366249 -0.366138 -0.342919 -0.342925 -0.690108 -0.690114 0.203311 0.170351 0.170461 0.203273 0.174074 0.212646 0.212607 0.174139 0.232414 0.192805 0.190967 0.191000 0.192749 0.214765 0.211494 0.208043 0.214759 0.208069 0.211477 0.00000 6.84712495e-04 1.88056684e-01 -3.52581089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 0.4780 -0.8962 1.0157 -59.0085 -60.2392 -58.9614 -0.0023 0.0027 1.7633 0.3945 -0.8361 0.4417 -0.0023 0.0027 1.7633 0.0170 -2.3211 2.0305 0.0023 3.6841 2.4281 0.0050 -1.2472 0.1197 -0.0066 -4231.6275 -217.9356 -116.7420 0.1205 -1.0523 0.1130 1.3453 -1.0415 0.7535 -738.1996 -709.3781 -47.7435 -0.1194 -0.3629 0.0386 0 -370.4648203 2.372E-9 6.783E-5 0.293295,-0.6216543,0.3283593,-0.0016795,0.0020127,1.3109829 C01 [X(C8H19N1)] 0.0006847 0.1880567 -0.3525811 @ -0.000014643 0.000259113 -0.000171381 -0.000238046 -0.000055903 0.000097689 0.000268578 -0.000080016 0.000105115 -0.000026839 -0.000098144 -0.000033044 0.000033735 -0.000079269 -0.000034146 -0.000028543 0.000155800 0.000010023 0.000025229 0.000148582 0.000004521 -0.000023651 -0.000068730 -0.000014855 0.000023834 -0.000066675 -0.000003645 0.000073716 -0.000032884 0.000002958 0.000024462 -0.000000449 -0.000052906 -0.000037502 0.000007733 -0.000053625 -0.000069395 -0.000033718 0.000008398 0.000021703 0.000023983 -0.000011812 0.000027925 -0.000014025 0.000018743 -0.000038444 -0.000012167 0.000014120 -0.000020261 0.000007672 -0.000016661 -0.000005201 -0.000018409 0.000111845 0.000010127 -0.000017091 0.000014635 0.000036146 -0.000035663 -0.000010899 -0.000038465 -0.000020418 -0.000007037 -0.000007021 -0.000029373 0.000016693 0.000047302 0.000015711 0.000000901 0.000011236 0.000006454 0.000013237 0.000031453 0.000008150 -0.000008113 -0.000046331 0.000015749 -0.000006398 -0.000019351 0.000004846 -0.000008480 -0.000021754 0.000009140 0.000014122 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000008148 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13606.inp" -scrdir="/scratch/" chk=000008148-Freq.chk nprocshared=8 mem=31GB #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 000008148 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000273 0.000070 0.021183 0.006421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.9602763322 128 292 128 37 37 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 28 28 28 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.479945 0.000000 1.479999 2.493383 0.000000 2.492660 1.540771 3.846010 0.000000 2.492696 3.845986 1.540773 4.980272 0.000000 3.877829 2.574208 5.066225 1.545360 6.357565 0.000000 3.877870 5.066215 2.574200 6.357572 1.545364 7.636236 0.000000 5.064887 3.951230 6.390726 2.572254 7.550425 1.543835 8.924686 0.000000 5.064937 6.390718 3.951234 7.550436 2.572263 8.924693 1.543844 10.118421 0.000000 2.103766 1.109030 2.729351 2.176474 4.141733 2.830032 5.200963 4.259535 6.585364 0.000000 2.175024 1.121772 2.791132 2.183803 4.221541 2.779225 5.266448 4.225354 6.661559 1.785856 0.000000 2.174987 2.791860 1.121748 4.221332 2.183960 5.266604 2.779535 6.660988 4.226029 3.119584 2.620579 0.000000 2.103770 2.728415 1.109020 4.141846 2.176402 5.200642 2.829852 6.585818 4.258987 2.493347 3.116838 1.785829 0.000000 2.727905 2.177944 4.124861 1.111535 5.074533 2.178181 6.506297 2.796865 7.591742 3.093356 2.557897 4.408551 4.673336 0.000000 2.714221 2.165665 4.108102 1.107362 5.055845 2.188738 6.488902 2.814757 7.573700 2.500665 3.093003 4.730128 4.294606 1.777653 0.000000 2.713951 4.107170 2.165533 5.055582 1.107364 6.488304 2.188815 7.573721 2.814348 4.292724 4.729478 3.093015 2.500490 5.216738 4.886077 0.000000 2.728086 4.125571 2.177956 5.074634 1.111505 6.506715 2.178159 7.591544 2.797428 4.673843 4.410334 2.558005 3.093302 4.922607 5.216348 1.777675 0.000000 1.031270 2.083899 2.083963 2.670804 2.671766 4.125867 4.126616 5.137108 5.138484 2.974777 2.549591 2.548859 2.974870 2.465009 2.961054 2.962257 2.466159 0.000000 4.172543 2.802406 5.200931 2.178061 6.563599 1.109217 7.746885 2.181531 9.090886 2.603663 3.088999 5.451872 5.096333 3.092919 2.540257 6.637552 6.889252 4.655719 0.000000 4.170062 2.802286 5.199739 2.180651 6.563512 1.109368 7.745423 2.182004 9.090061 3.167062 2.542611 5.160392 5.404477 2.533283 3.100694 6.870967 6.656181 4.347303 1.774928 0.000000 4.170551 5.200898 2.802853 6.564022 2.180624 7.746340 1.109361 9.090347 2.181981 5.406858 5.161470 2.543607 3.167798 6.655493 6.872007 3.100728 2.532717 4.347749 7.899833 7.695938 0.000000 4.172151 5.199789 2.801840 6.563132 2.178108 7.745997 1.109225 9.090613 2.181546 5.095544 5.449665 3.088378 2.602880 6.888415 6.638451 2.540837 3.092926 4.656060 7.697114 7.897242 1.774942 0.000000 6.006928 4.771838 7.257841 3.536594 8.499478 2.204196 9.820790 1.105481 11.071723 4.956715 4.905409 7.449504 7.380596 3.814100 3.830694 8.560103 8.578527 6.133081 2.529228 2.530556 9.935526 9.935358 0.000000 5.222634 4.272084 6.597108 2.835533 7.649246 2.197223 9.067325 1.106272 10.186324 4.468340 4.792235 7.037388 6.726165 3.156603 2.626707 7.510977 7.736072 5.339408 2.547574 3.107815 9.362410 9.192368 1.787745 0.000000 5.222526 4.273391 6.597881 2.839163 7.651186 2.197544 9.067953 1.106532 10.187662 4.821441 4.458680 6.814264 6.965398 2.609303 3.176633 7.721334 7.530206 5.073272 3.107713 2.547268 9.191759 9.363283 1.787578 1.785339 0.000000 6.006978 7.257834 4.771837 8.499487 3.536601 9.820795 2.204206 11.071722 1.105484 7.380126 7.450097 4.906457 4.955783 8.578740 8.560072 3.829909 3.815027 6.134570 9.935687 9.935180 2.531347 2.528433 11.994061 11.168657 11.170201 0.000000 5.224100 6.599768 4.274550 7.652853 2.840240 9.069834 2.197649 10.189182 1.106522 6.966745 6.817161 4.460244 4.821978 7.532077 7.722527 3.177470 2.611115 5.076222 9.365370 9.193820 2.546549 3.107768 11.171688 10.292479 10.137900 1.787563 0.000000 5.221170 6.595212 4.270949 7.647610 2.834483 9.065470 2.197134 10.184817 1.106277 6.723393 7.036121 4.791852 4.466883 7.735056 7.509291 2.625088 3.155939 5.339481 9.190311 9.360323 3.107752 2.548282 11.167183 10.132214 10.289726 1.787753 1.785336 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 9.0346380 0.3533601 0.3462919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20749 LenC2= 3880 LenP2D= 13011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.188965567513 -370.276727774904 -0.087762207391 -370.462708133260 -0.185980358356 -370.462464391756 0.000243741505 -370.464510016477 -0.002045624722 -370.464577883576 -0.000067867098 -370.464580252307 -0.000002368731 -370.464809364997 -0.000229112690 -370.464809433089 -0.000000068092 -370.464809433640 -0.000000000551 -370.464809434311 -0.000000000671 -370.464809434386 -0.000000000075 -370.464809434390 -0.000000000004 -370.464809434 13 3.683511238458e+02 -1.748871743880e+03 5.650955342677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227946. IVT= 69770 IEndB= 69770 NGot= 4160749568 MDV= 4126594903 LenX= 4126594903 LenY= 4126578078 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= 8256 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35166288. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.87D-15 1.15D-09 XBig12= 8.00D+01 2.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.87D-15 1.15D-09 XBig12= 2.59D+00 3.18D-01. 84 vectors produced by pass 2 Test12= 3.87D-15 1.15D-09 XBig12= 4.18D-03 1.21D-02. 81 vectors produced by pass 3 Test12= 3.87D-15 1.15D-09 XBig12= 4.83D-07 9.06D-05. 26 vectors produced by pass 4 Test12= 3.87D-15 1.15D-09 XBig12= 7.92D-12 3.50D-07. 3 vectors produced by pass 5 Test12= 3.87D-15 1.15D-09 XBig12= 5.74D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.418 0.001 85.034 0.002 0.705 79.762 145.471 0.001 138.342 0.008 2.109 135.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT489.700S 2017-04-16T02:11:28.000+02:00 -13.96802 -9.90793 -9.90792 -9.88732 -9.88731 -9.88325 -9.88322 -9.87780 -9.87779 -0.81014 -0.71364 -0.69955 -0.64983 -0.61587 -0.55668 -0.53845 -0.51693 -0.50626 -0.42807 -0.41031 -0.39982 -0.39540 -0.37653 -0.35966 -0.35520 -0.35414 -0.32688 -0.32256 -0.30799 -0.29620 -0.29534 -0.28520 -0.28337 -0.27492 -0.27113 -0.26705 -0.15761 0.07185 0.09346 0.09396 0.09855 0.10039 0.11579 0.12972 0.14410 0.14542 0.15694 0.16264 0.16462 0.16756 0.17561 0.18025 0.18136 0.18893 0.19046 0.19532 0.20104 0.20919 0.21789 0.22533 0.23416 0.24018 0.24605 0.26695 0.27293 0.27973 0.28001 0.29730 0.30248 0.30753 0.31597 0.31995 0.33066 0.33535 0.35704 0.36647 0.38363 0.38778 0.40871 0.42619 0.42671 0.48114 0.48700 0.49825 0.50700 0.50853 0.51787 0.62655 0.65946 0.79069 0.81680 0.83102 0.85179 0.87880 0.93155 0.93567 0.97577 0.98736 0.98993 1.00156 1.00671 1.02882 1.03609 1.08398 1.08600 1.09584 1.10395 1.11519 1.12037 1.14235 1.16079 1.17092 1.19008 1.19854 1.23138 1.24734 1.36054 1.42549 1.58910 22.49114 22.53355 22.59086 22.60710 22.64285 22.65432 22.67168 22.67724 31.53283 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276148 -0.357328 -0.357454 -0.366232 -0.366121 -0.342915 -0.342919 -0.690112 -0.690119 0.203306 0.170346 0.170455 0.203268 0.174069 0.212641 0.212601 0.174134 0.232408 0.192804 0.190965 0.190997 0.192748 0.214766 0.211493 0.208043 0.214760 0.208069 0.211477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.043740 0.016323 0.016270 0.020477 0.020613 0.040854 0.040826 -0.055811 -0.055813 0.00000 4.86902713e-04 1.77115743e-01 -3.58203995e-01 1.24417784e+02 7.75707004e-04 8.50337915e+01 1.96960639e-03 7.04505112e-01 7.97618979e+01 -0.0008 0.0005 0.0008 3.1055 8.4352 37.3733 42.0870 60.9005 65.1818 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 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 37.6779 60.7220 65.0609 94.9647 106.8625 148.8106 150.9290 158.7623 229.6699 229.8390 245.1474 280.6642 388.0905 466.7524 483.0651 687.1462 738.2163 738.8391 798.6941 807.9441 891.6835 895.2424 928.9754 940.3351 1010.5346 1015.0709 1044.5334 1072.7738 1084.7064 1095.8515 1115.9985 1133.8172 1144.9659 1184.6473 1207.4262 1230.2181 1254.5780 1275.1210 1276.4465 1280.2740 1282.9878 1287.6544 1329.2007 1346.2218 1359.0144 1387.2189 1390.6711 1395.0923 1450.4142 1467.4768 1468.9724 1473.8416 1475.1864 1477.1931 1477.2168 1484.2049 1486.9050 1492.1477 1499.6583 2832.9988 2841.8017 2955.8091 2956.3779 2967.9049 2968.0822 2973.3606 2973.5426 2989.9086 2991.9570 3007.5185 3007.6150 3039.8167 3040.2797 3070.0367 3070.2049 3072.8131 3072.9216 3412.5829 3.2440 3.4528 1.5158 2.6620 1.7165 1.8474 2.5538 3.0101 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