Gaussian 09 GINC-KIMIK2019 CBGUSER 000035856 EM64L-G09RevD.01 5-May-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 182.15649999999994 0 1 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21549.inp" -scrdir="/scratch/" chk=000035856.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035856 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 3 5 6 9 10 7 8 11 7 16 8 17 18 19 12 20 13 21 15 22 23 14 24 14 25 26 1.1603 1.447 1.3948 1.395 1.3951 1.3948 1.395 1.395 1.4914 1.3948 1.0875 1.3948 1.0875 1.0869 1.0869 1.3948 1.0875 1.395 1.0875 1.474 1.0974 1.0973 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 5 2 2 9 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 3 3 12 3 3 13 4 4 4 15 15 22 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 9 10 10 8 11 11 7 16 16 8 17 17 5 18 18 6 19 19 12 20 20 13 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 120.0158 119.9805 120.0037 119.9862 120.0142 119.9996 119.9956 120.0177 119.9867 119.9998 120.9368 119.0634 119.9965 120.9408 119.0627 120.0026 120.7321 119.2652 120.0017 120.7323 119.2659 119.9973 120.9456 119.057 119.9979 120.9554 119.0467 112.5817 109.819 109.8174 109.5399 109.5382 105.2867 120.0031 120.0092 119.9877 119.9986 120.0061 119.9953 120.0035 120.002 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 1 1 15 15 11 11 21 21 -1 -2 179.5839 estimate D2E/DX2|estimate D2E/DX2 180.0371 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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 16 16 2 2 17 17 3 3 20 20 3 3 21 21 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 7 16 7 16 8 17 8 17 12 20 12 20 13 21 13 21 5 18 5 18 6 19 6 19 15 22 23 15 22 23 4 18 4 18 4 19 4 19 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -89.9762 89.9911 90.0561 -89.9766 -179.963 0.005 0.0047 179.9727 179.963 0.0002 -0.0047 -179.9675 179.9815 -0.0163 0.0142 -179.9836 -179.9815 0.0182 -0.0142 179.9855 0.0128 -179.9096 -179.9827 0.0949 -0.0128 179.9041 179.9827 -0.1004 -90.0116 147.6496 32.3239 89.9929 -32.3459 -147.6717 -0.0087 179.9148 -179.9774 -0.0539 0.0087 -179.9094 179.9722 0.0541 -0.0095 179.9912 179.9884 -0.0109 0.0095 -179.9959 -179.9902 0.0044 0.0047 -179.9987 -179.996 0.0007 -0.0047 179.9987 -179.9993 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5728 LenP2D= 19633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.01D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01442 0.01640 0.01939 0.01941 0.02148 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.05892 0.06294 0.08165 0.08577 0.11624 0.15869 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16228 0.16316 0.22000 0.22000 0.22010 0.22379 0.23047 0.23431 0.24732 0.24997 0.25000 0.25011 0.32827 0.33822 0.33985 0.34909 0.35100 0.35103 0.35106 0.35144 0.35176 0.35267 0.35274 0.35279 0.35478 0.38640 0.42152 0.42188 0.42328 0.42703 0.46453 0.46468 0.46474 0.46476 0.46486 0.46491 0.48644 0.48987 1.18746 RFO step: Lambda= 0.00000000D+00. 1 2 0.00047013 0.00000009 0.00000006 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 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 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 2.25494 2.83862 2.68143 2.68144 2.68235 2.68241 2.67474 2.67475 2.89507 2.66856 2.07024 2.66856 2.07024 2.07256 2.07256 2.67142 2.07114 2.67151 2.07104 2.79410 2.09033 2.09033 2.67231 2.07099 2.67223 2.07083 2.07068 2.10810 2.10808 2.06701 2.10461 2.10407 2.07451 2.07479 2.10418 2.10418 2.10792 2.08230 2.09296 2.10792 2.08230 2.09296 2.10436 2.09106 2.08776 2.10436 2.09105 2.08777 2.10439 2.08317 2.09563 2.10437 2.08271 2.09610 1.96886 1.92893 1.92892 1.88476 1.88475 1.86378 2.09778 2.09036 2.09505 2.09777 2.08992 2.09550 2.08756 2.09773 2.09790 3.13458 3.14160 -1.56917 1.57243 1.57240 -1.56919 3.14121 0.00016 -0.00035 -3.14141 -3.14121 -0.00020 0.00036 3.14136 -3.14158 -0.00002 0.00001 3.14157 -3.14159 -0.00003 0.00001 3.14156 0.00146 -3.13655 3.13456 -0.00345 -0.00146 3.13657 -3.13456 0.00348 -1.56664 2.60462 0.54527 1.56631 -0.54562 -2.60496 -0.00056 3.13745 3.14049 -0.00468 0.00056 -3.13748 -3.14044 0.00470 -0.00001 3.14157 -3.14158 0.00000 -0.00001 3.14157 -3.14157 0.00001 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14157 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00068 0.00068 0.00069 0.00069 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00007 0.00005 0.00007 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00011 0.00001 0.00001 0.00002 0.00002 0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00012 -0.00002 0.00071 0.00071 0.00073 0.00073 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00007 -0.00007 -0.00002 0.00000 0.00007 0.00009 0.00006 0.00011 0.00001 -0.00003 0.00002 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 2.25494 2.83862 2.68145 2.68145 2.68235 2.68242 2.67474 2.67475 2.89508 2.66854 2.07025 2.66854 2.07025 2.07257 2.07257 2.67141 2.07116 2.67149 2.07106 2.79412 2.09034 2.09034 2.67231 2.07099 2.67224 2.07084 2.07070 2.10808 2.10807 2.06703 2.10462 2.10405 2.07452 2.07484 2.10415 2.10416 2.10792 2.08228 2.09299 2.10792 2.08228 2.09299 2.10434 2.09105 2.08779 2.10434 2.09104 2.08780 2.10439 2.08315 2.09565 2.10437 2.08269 2.09612 1.96875 1.92894 1.92893 1.88477 1.88477 1.86384 2.09777 2.09038 2.09503 2.09775 2.08995 2.09548 2.08757 2.09772 2.09789 3.13446 3.14158 -1.56845 1.57314 1.57313 -1.56846 3.14124 0.00018 -0.00034 -3.14141 -3.14124 -0.00025 0.00035 3.14134 -3.14158 -0.00003 0.00001 3.14156 -3.14158 -0.00004 0.00001 3.14155 0.00148 -3.13653 3.13449 -0.00352 -0.00148 3.13657 -3.13449 0.00357 -1.56658 2.60472 0.54529 1.56628 -0.54560 -2.60504 -0.00058 3.13744 3.14048 -0.00468 0.00057 -3.13749 -3.14042 0.00471 -0.00002 3.14156 -3.14157 0.00001 -0.00002 3.14156 -3.14156 0.00001 0.00001 -3.14158 -3.14157 0.00003 0.00001 -3.14158 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001756 0.000470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.737427e-08 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 3 5 6 9 10 7 8 11 7 16 8 17 18 19 12 20 13 21 15 22 23 14 24 14 25 26 1.1933 1.5021 1.419 1.419 1.4194 1.4195 1.4154 1.4154 1.532 1.4121 1.0955 1.4121 1.0955 1.0968 1.0968 1.4137 1.096 1.4137 1.0959 1.4786 1.1062 1.1062 1.4141 1.0959 1.4141 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 2 2 9 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 3 3 12 3 3 13 4 4 4 15 15 22 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 9 10 10 8 11 11 7 16 16 8 17 17 5 18 18 6 19 19 12 20 20 13 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 120.785 120.7842 118.4308 120.5853 120.5542 118.8605 118.8767 120.5607 120.5608 120.7752 119.3071 119.9177 120.7752 119.307 119.9178 120.571 119.8089 119.6197 120.571 119.8085 119.6202 120.5725 119.3566 120.0709 120.5717 119.3305 120.0978 112.8074 110.5196 110.5192 107.9885 107.9884 106.7866 120.1941 119.7686 120.0373 120.1931 119.7436 120.0633 119.6081 120.1909 120.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 1 15 11 21 -1 179.5981 -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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 16 16 2 2 17 17 3 3 20 20 3 3 21 21 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 7 16 7 16 8 17 8 17 12 20 12 20 13 21 13 21 5 18 5 18 6 19 6 19 15 22 23 15 22 23 4 18 4 18 4 19 4 19 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -89.9066 90.0934 90.0919 -89.9081 179.9783 0.0089 -0.0203 -179.9896 -179.9781 -0.0117 0.0204 179.9868 -179.9996 -0.0012 0.0005 179.9989 -179.9997 -0.0018 0.0003 179.9982 0.0838 -179.7109 179.597 -0.1977 -0.0836 179.7125 -179.5968 0.1992 -89.7621 149.2335 31.2419 89.7429 -31.2615 -149.2531 -0.0323 179.7628 179.9369 -0.2681 0.032 -179.7645 -179.9342 0.2693 -0.0007 179.9986 -179.9991 0.0002 -0.0008 179.9985 -179.9987 0.0006 0.0002 -179.9997 -179.9991 0.001 0.0005 -179.9996 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.819418 0.000000 7.159080 1.447030 0.000000 3.486854 2.789766 4.236796 0.000000 5.332919 1.394818 2.461447 2.416063 0.000000 5.332748 1.395003 2.461169 2.416042 2.416101 0.000000 4.193583 2.415894 3.739845 1.394973 1.394820 2.789802 0.000000 4.193374 2.416015 3.739671 1.394961 2.789826 1.394820 2.416101 0.000000 8.275063 2.461309 1.395085 5.080181 3.315819 3.316090 4.568297 4.568502 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 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 1.16037 0.82966 0.94928 0.72291 0.89155 1.02225 0.82866 0.20023 0.17226 0.20998 1.17429 0.81380 0.75727 0.41313 0.93063 0.77750 0.93092 -0.13244 0.22014 -0.17822 1.17428 0.81378 0.75641 0.40793 0.92781 0.93300 0.78093 -0.14273 -0.17130 0.22846 1.17433 0.81401 0.75609 0.35370 0.88390 0.79529 0.93587 -0.16144 0.19574 -0.22690 1.17436 0.81396 0.75342 0.53416 0.92671 0.76435 0.94029 0.08000 0.23508 0.16522 1.17436 0.81396 0.75343 0.53418 0.92670 0.76430 0.94025 0.07996 0.23514 0.16520 1.17435 0.81401 0.75292 0.53360 0.93135 0.76802 0.93498 0.09612 0.23993 0.13947 1.17435 0.81401 0.75292 0.53362 0.93136 0.76799 0.93497 0.09614 0.23988 0.13944 1.17436 0.81398 0.75327 0.52871 0.92590 0.93981 0.76646 0.05039 0.20523 0.24382 1.17436 0.81398 0.75334 0.53048 0.93387 0.93283 0.76529 0.09944 0.15545 0.24175 1.17415 0.81417 0.72517 0.70560 0.89608 0.86740 0.97217 0.08906 0.13300 0.23136 1.17438 0.81412 0.75653 0.50496 0.93218 0.93768 0.75443 0.04280 0.06654 0.24095 1.17438 0.81412 0.75662 0.50564 0.92656 0.94368 0.75380 -0.01085 0.11975 0.24053 1.17438 0.81414 0.75543 0.51988 0.94592 0.91998 0.75976 0.14160 -0.02799 0.24238 1.17463 0.81383 0.78375 0.31205 0.83057 0.91222 0.78874 0.18128 0.13090 0.21614 0.51831 0.22645 0.51832 0.22642 0.52003 0.23650 0.52001 0.23653 0.51911 0.23061 0.51871 0.22792 0.50812 0.23507 0.50814 0.23501 0.52059 0.24614 0.52048 0.24532 0.52047 0.24472 -2.6506 3.1513 0.0020 4.1179 -95.9694 -87.2144 -83.2804 17.5429 0.0141 -0.0066 -7.1480 1.6070 5.5410 17.5429 0.0141 -0.0066 -155.8378 -0.3598 0.0021 -35.2125 85.9906 0.0610 24.1691 3.1462 -0.0036 -0.0329 -5501.5215 -490.9188 -317.3395 437.3251 0.3281 36.2491 0.0209 0.0009 -0.0411 -980.5602 -929.4715 -154.5291 -0.0618 0.0268 0.6198 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 0 182.15649999999994 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945417 0.000000 7.337507 1.502132 0.000000 3.554625 2.858067 4.360199 0.000000 5.432634 1.418952 2.540012 2.455749 0.000000 5.432451 1.418957 2.540005 2.455750 2.438040 0.000000 4.277665 2.461323 3.839114 1.415411 1.412143 2.817277 0.000000 4.277438 2.461323 3.839107 1.415415 2.817277 1.412140 2.437575 0.000000 8.478692 2.537912 1.419438 5.226891 3.417667 3.419068 4.691084 4.692101 0.000000 7.730434 2.537549 1.419472 5.227118 3.418681 3.417263 4.691868 4.690833 2.444331 0.000000 2.671820 4.390051 5.892182 1.532004 3.861288 3.861288 2.560369 2.560373 6.727647 6.724485 0.000000 9.769940 3.837662 2.460581 6.609667 4.692595 4.693606 6.028171 6.028954 1.413657 2.823733 8.121571 0.000000 9.128161 3.837463 2.460637 6.609889 4.693369 4.692335 6.028819 6.028012 2.823753 1.413700 8.118995 2.444447 0.000000 10.062800 4.348962 2.846830 7.207028 5.219553 5.219539 6.600843 6.600829 2.451321 2.451310 8.739009 1.414123 1.414082 0.000000 1.193264 5.142168 6.601934 2.507854 4.610680 4.610559 3.362876 3.362715 7.634428 7.180683 1.478572 8.976674 8.594114 9.405032 0.000000 6.175816 2.176102 2.744561 3.446025 1.095523 3.431424 2.176581 3.912797 3.459513 3.461815 4.735778 4.556739 4.558515 5.021416 5.421707 0.000000 6.175551 2.176104 2.744547 3.446027 3.431422 1.095523 3.912797 2.176580 3.461956 3.459337 4.735781 4.558575 4.556630 5.021387 5.421537 4.337292 0.000000 4.273771 3.450178 4.713109 2.179365 2.174384 3.913999 1.096751 3.433991 5.501816 5.501353 2.764114 6.792320 6.791980 7.357512 3.430799 2.500609 5.009521 0.000000 4.273372 3.450182 4.713105 2.179363 3.913998 2.174386 3.433987 1.096752 5.503362 5.499792 2.764112 6.793561 6.790715 7.357497 3.430517 5.009521 2.500615 4.344242 0.000000 8.469713 2.741959 2.177469 5.025606 3.457847 3.460301 4.553156 4.555015 1.096001 3.436960 6.444549 2.179985 3.919754 3.444217 7.518433 3.583438 3.587620 5.329559 5.332386 0.000000 7.084438 2.740864 2.177171 5.025516 3.459126 3.456668 4.554080 4.552213 3.436725 1.095947 6.438190 3.919679 2.180268 3.444336 6.676950 3.586953 3.582759 5.328225 5.325395 4.340953 0.000000 3.193288 4.890777 6.367022 2.181432 4.599317 4.101755 3.419803 2.714144 7.095867 7.273228 1.106154 8.494422 8.643182 9.187887 2.102365 5.548406 4.804467 3.748755 2.517714 6.722163 7.050307 0.000000 3.193281 4.890767 6.367015 2.181426 4.101691 4.599359 2.714049 3.419867 7.095419 7.273653 1.106153 8.494050 8.643539 9.187884 2.102364 4.804376 5.548470 2.517556 3.748852 6.721333 7.051083 1.775924 0.000000 10.655356 4.713097 3.450329 7.367614 5.503908 5.505439 6.793223 6.794459 2.176665 3.919642 8.845252 1.095918 3.439072 2.179975 9.801721 5.332783 5.335571 7.519279 7.521269 2.506955 5.015586 9.157002 9.156395 0.000000 9.589508 4.712461 3.450138 7.367556 5.504712 5.503158 6.793844 6.792584 3.919580 2.176367 8.840617 3.439178 1.095838 2.180150 9.171222 5.335143 5.332307 7.518331 7.516315 5.015579 2.506963 9.400889 9.401472 4.347255 0.000000 11.128036 5.444718 3.942587 8.302785 6.290215 6.290200 7.680426 7.680410 3.444731 3.444799 9.834766 2.181489 2.181560 1.095757 10.490252 6.028317 6.028287 8.410653 8.410636 4.350085 4.350391 10.277461 10.277458 2.513736 2.514253 0.000000 2.0582465 0.2440738 0.2370056 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5701 LenP2D= 19406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.783962947458 -593.834795280916 -0.050832333457 -593.898232353308 -0.063437072393 -593.706467536274 0.191764817034 -593.985689755271 -0.279222218997 -593.996016857172 -0.010327101900 -593.996469598441 -0.000452741270 -593.996497695633 -0.000028097191 -593.996489968455 0.000007727178 -593.996490196141 -0.000000227686 -593.996490175769 0.000000020372 -593.996490421466 -0.000000245697 -593.996490456338 -0.000000034873 -593.996490456889 -0.000000000550 -593.996490457036 -0.000000000147 -593.996490457047 -0.000000000012 -593.996490457060 -0.000000000013 -593.996490457 17 5.917807378212e+02 -3.030976959969e+03 1.019370213660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04282841e+00 1.23983573e+00 8.05468517e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036485243 -0.063634710 -0.000050913 0.006038988 0.000674184 0.000172552 -0.007591976 -0.000751261 -0.000079351 0.001904300 0.000520983 0.000017817 0.003652490 0.000343789 -0.011914555 0.003663685 0.000314206 0.011782093 -0.000229407 -0.000042885 -0.008510970 -0.000299548 -0.000072692 0.008545860 -0.004357952 0.012198482 0.000013552 -0.000973804 -0.013296047 0.000014766 0.015468001 0.002906740 0.000020531 -0.007222296 0.008467361 0.000002225 -0.004686609 -0.009949047 -0.000010103 -0.013677915 -0.002029080 0.000011149 -0.033045658 0.063975977 0.000027282 -0.005076999 -0.000620272 -0.003076826 -0.005096890 -0.000623394 0.003089723 0.004709253 0.000581817 -0.004861654 0.004696304 0.000576953 0.004840238 0.004694728 0.004128887 0.000006523 0.005665407 -0.002590955 0.000001911 0.004312919 0.000377048 0.005539581 0.004340593 0.000401601 -0.005573574 -0.004118702 0.005293127 -0.000002863 -0.002465364 -0.006218436 -0.000003828 -0.006788790 -0.000932374 -0.000001164 0.063975977 0.012722260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.008090173652 -594.008136423866 -0.000046250215 -594.008137058311 -0.000000634445 -594.008137176690 -0.000000118379 -594.008137278287 -0.000000101597 -594.008137281347 -0.000000003060 -594.008137281641 -0.000000000294 -594.008137281734 -0.000000000092 -594.008137281718 0.000000000016 -594.008137282 9 5.907723776519e+02 -2.998867219802e+03 1.003912907617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 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 1.16045 0.82962 0.95456 0.74717 0.88194 1.00131 0.82407 0.21142 0.18034 0.22246 1.17438 0.81389 0.75322 0.46535 0.90549 0.76851 0.91745 -0.12378 0.22524 -0.16535 1.17437 0.81389 0.75232 0.45747 0.90142 0.91919 0.77356 -0.13206 -0.16258 0.23347 1.17440 0.81406 0.75441 0.39596 0.86539 0.78744 0.92511 -0.14827 0.20155 -0.22764 1.17441 0.81400 0.75338 0.55202 0.91628 0.75772 0.93222 0.07165 0.24073 0.15875 1.17441 0.81400 0.75338 0.55202 0.91628 0.75773 0.93221 0.07163 0.24077 0.15872 1.17439 0.81405 0.75255 0.54923 0.92059 0.76396 0.92706 0.08921 0.24507 0.13203 1.17439 0.81405 0.75255 0.54924 0.92059 0.76394 0.92707 0.08921 0.24497 0.13209 1.17441 0.81402 0.75331 0.54876 0.91507 0.93176 0.75837 0.04222 0.19644 0.24989 1.17441 0.81402 0.75342 0.55024 0.92465 0.92312 0.75719 0.09014 0.14774 0.24797 1.17420 0.81420 0.72414 0.71604 0.88188 0.86063 0.96628 0.09310 0.12805 0.23763 1.17442 0.81416 0.75625 0.51812 0.92123 0.92912 0.75127 0.04341 0.06358 0.24607 1.17442 0.81415 0.75634 0.51865 0.91490 0.93594 0.75069 -0.00797 0.11460 0.24561 1.17442 0.81418 0.75540 0.53519 0.93836 0.90976 0.75337 0.13757 -0.02542 0.24609 1.17468 0.81387 0.78827 0.32414 0.81948 0.90132 0.77591 0.18184 0.12136 0.22260 0.51443 0.23659 0.51443 0.23659 0.51528 0.24847 0.51528 0.24847 0.51509 0.24116 0.51474 0.23846 0.50408 0.23950 0.50408 0.23951 0.51584 0.25644 0.51574 0.25561 0.51575 0.25407 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.013329 0.265588 0.268968 0.457597 -0.371158 -0.371152 -0.368138 -0.368108 -0.384255 -0.382912 -0.596150 -0.217629 -0.217341 -0.238913 -0.123459 0.248982 0.248982 0.236247 0.236251 0.243750 0.246795 0.256419 0.256415 0.227727 0.228650 0.230174 0.00000 -1.06303002e+00 1.24133722e+00 1.44019205e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7020 3.1552 0.0037 4.1540 -95.6989 -87.7157 -83.8276 18.1193 0.0226 -0.0194 -6.6182 1.3650 5.2531 18.1193 0.0226 -0.0194 -167.5972 -1.3603 0.0245 -37.1383 90.1154 0.1037 25.3153 3.3875 0.0032 -0.0311 -5787.6196 -503.7013 -323.6428 466.9942 0.6919 30.5337 0.0906 0.0730 0.0559 -1028.5855 -980.1992 -158.3509 -0.1866 0.0486 -0.7803 0 -594.0081373 5.635E-9 5.426E-6 -4.9204575,1.0148813,3.9055763,13.4712624,0.0168122,-0.0144543 C01 [X(C14H11N1)] -1.06303 1.2413372 0.0014402 @ -0.000005158 0.000000548 0.000000195 0.000000498 -0.000001099 0.000001580 -0.000001280 0.000004117 -0.000000385 -0.000012584 -0.000001611 0.000001380 0.000013626 0.000010430 -0.000001946 0.000014344 -0.000008051 0.000000499 -0.000006061 -0.000003401 -0.000005835 -0.000004387 -0.000003453 0.000004621 -0.000009309 -0.000008862 -0.000009403 -0.000013091 0.000002730 0.000009288 -0.000000109 0.000003810 0.000000063 0.000008541 0.000009078 -0.000000204 0.000013454 -0.000007233 0.000000365 0.000004836 0.000002170 -0.000000001 0.000002365 -0.000006898 -0.000000445 -0.000002940 -0.000000095 -0.000003436 -0.000002696 0.000000810 0.000003610 0.000002787 0.000000561 -0.000003071 0.000002587 0.000001062 0.000003145 0.000002231 0.000006644 0.000000340 0.000004104 -0.000005393 -0.000000317 -0.000000027 0.000002544 0.000008274 -0.000000037 0.000002653 -0.000008291 -0.000002616 0.000000322 0.000000223 -0.000003016 -0.000000620 -0.000000223 -0.000006061 -0.000000762 -0.000000028 182.15649999999994 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035856 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29063.inp" -scrdir="/scratch/" chk=000035856-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 000035856 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000032 0.000010 0.006941 0.001797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204271e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.1737912171 172 404 172 51 51 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 26 26 26 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 0 182.15649999999994 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945418 0.000000 7.337508 1.502132 0.000000 3.554626 2.858066 4.360199 0.000000 5.432634 1.418952 2.540012 2.455749 0.000000 5.432451 1.418957 2.540005 2.455750 2.438040 0.000000 4.277665 2.461323 3.839114 1.415411 1.412144 2.817278 0.000000 4.277438 2.461323 3.839107 1.415415 2.817277 1.412140 2.437575 0.000000 8.478692 2.537912 1.419437 5.226891 3.417667 3.419068 4.691084 4.692101 0.000000 7.730434 2.537549 1.419471 5.227118 3.418681 3.417263 4.691868 4.690833 2.444331 0.000000 2.671820 4.390051 5.892182 1.532004 3.861288 3.861288 2.560368 2.560373 6.727646 6.724485 0.000000 9.769941 3.837663 2.460581 6.609667 4.692595 4.693606 6.028172 6.028954 1.413657 2.823733 8.121571 0.000000 9.128162 3.837463 2.460637 6.609889 4.693370 4.692336 6.028820 6.028012 2.823753 1.413701 8.118995 2.444448 0.000000 10.062800 4.348961 2.846829 7.207028 5.219552 5.219539 6.600843 6.600829 2.451320 2.451309 8.739009 1.414124 1.414081 0.000000 1.193264 5.142168 6.601934 2.507855 4.610681 4.610560 3.362876 3.362715 7.634428 7.180683 1.478572 8.976674 8.594115 9.405032 0.000000 6.175817 2.176101 2.744561 3.446025 1.095524 3.431424 2.176582 3.912797 3.459513 3.461815 4.735778 4.556739 4.558515 5.021415 5.421708 0.000000 6.175551 2.176105 2.744547 3.446026 3.431422 1.095523 3.912797 2.176579 3.461956 3.459337 4.735780 4.558575 4.556631 5.021387 5.421537 4.337292 0.000000 4.273771 3.450178 4.713110 2.179365 2.174384 3.913999 1.096751 3.433990 5.501816 5.501353 2.764114 6.792320 6.791980 7.357512 3.430799 2.500609 5.009521 0.000000 4.273372 3.450183 4.713105 2.179364 3.913999 2.174386 3.433987 1.096752 5.503362 5.499793 2.764111 6.793561 6.790716 7.357497 3.430518 5.009522 2.500615 4.344241 0.000000 8.469713 2.741959 2.177469 5.025606 3.457846 3.460300 4.553155 4.555015 1.096002 3.436960 6.444549 2.179985 3.919755 3.444218 7.518433 3.583438 3.587620 5.329559 5.332386 0.000000 7.084438 2.740864 2.177170 5.025516 3.459126 3.456667 4.554080 4.552212 3.436725 1.095947 6.438189 3.919680 2.180269 3.444336 6.676950 3.586953 3.582759 5.328225 5.325395 4.340953 0.000000 3.193288 4.890776 6.367023 2.181432 4.599317 4.101756 3.419802 2.714144 7.095867 7.273228 1.106154 8.494422 8.643183 9.187887 2.102365 5.548407 4.804466 3.748755 2.517714 6.722163 7.050307 0.000000 3.193281 4.890767 6.367016 2.181426 4.101691 4.599360 2.714049 3.419867 7.095419 7.273653 1.106154 8.494050 8.643540 9.187884 2.102364 4.804377 5.548470 2.517556 3.748852 6.721333 7.051083 1.775924 0.000000 10.655357 4.713098 3.450329 7.367614 5.503908 5.505439 6.793224 6.794460 2.176665 3.919642 8.845252 1.095918 3.439072 2.179975 9.801721 5.332783 5.335572 7.519279 7.521270 2.506956 5.015586 9.157003 9.156396 0.000000 9.589508 4.712461 3.450138 7.367556 5.504712 5.503158 6.793845 6.792584 3.919579 2.176367 8.840617 3.439179 1.095837 2.180149 9.171222 5.335143 5.332307 7.518331 7.516316 5.015579 2.506963 9.400889 9.401472 4.347254 0.000000 11.128036 5.444719 3.942586 8.302785 6.290215 6.290200 7.680426 7.680410 3.444731 3.444799 9.834765 2.181489 2.181560 1.095757 10.490252 6.028317 6.028287 8.410653 8.410636 4.350085 4.350391 10.277461 10.277459 2.513736 2.514252 0.000000 C14H11N 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 0 182.15649999999994 AuxInfo=1/0/N:14,12,13,9,10,7,8,5,6,11,15,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1/rA:26N1C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s3;s4;s9;s10;s12s13;s1s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0582464 0.2440737 0.2370056 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= 6328 NPrTT= 32733 LenC2= 5701 LenP2D= 19406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.817448642184 -593.850381913712 -0.032933271528 -593.901035287439 -0.050653373727 -593.776990747549 0.124044539890 -594.003129326167 -0.226138578617 -594.007296912769 -0.004167586603 -594.008095323002 -0.000798410232 -594.008134348067 -0.000039025066 -594.008137364872 -0.000003016805 -594.008134979439 0.000002385434 -594.008137977720 -0.000002998282 -594.008137973498 0.000000004222 -594.008138059716 -0.000000086219 -594.008138063222 -0.000000003505 -594.008138063696 -0.000000000474 -594.008138063740 -0.000000000044 -594.008138063742 -0.000000000002 -594.008138064 17 5.907723915188e+02 -2.998867286244e+03 1.003912965444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 3.64D+02 9.45D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 9.71D+01 2.90D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 5.87D-01 9.00D-02. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 2.68D-04 3.92D-03. 60 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 7.05D-08 3.16D-05. 7 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 7.48D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 1.52D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.186 -1.374 121.695 -0.003 0.017 104.383 356.014 -7.815 250.218 0.001 0.053 205.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.700S Fri May 5 10:23:47 2017 -14.01518 -9.95692 -9.95161 -9.93721 -9.92734 -9.92298 -9.92017 -9.92015 -9.91771 -9.91769 -9.91248 -9.91221 -9.91178 -9.91171 -9.91132 -0.83844 -0.80070 -0.78037 -0.73917 -0.69468 -0.68798 -0.67918 -0.64869 -0.56567 -0.56308 -0.55006 -0.52758 -0.48476 -0.47038 -0.45070 -0.44212 -0.42477 -0.40854 -0.40413 -0.39134 -0.38427 -0.38404 -0.37784 -0.34446 -0.33332 -0.32911 -0.31276 -0.30737 -0.30406 -0.30135 -0.29068 -0.28934 -0.24013 -0.23262 -0.23099 -0.22846 -0.05759 -0.05415 -0.04334 -0.03833 -0.01023 -0.00755 0.06581 0.07572 0.08190 0.09035 0.10144 0.12217 0.12657 0.13545 0.13638 0.13790 0.14924 0.14941 0.15208 0.15351 0.15757 0.16629 0.20045 0.20123 0.20534 0.20770 0.21081 0.24973 0.25709 0.26847 0.27114 0.27796 0.28055 0.29680 0.29836 0.30223 0.30686 0.31703 0.32639 0.33587 0.34789 0.34829 0.35222 0.35912 0.36860 0.37477 0.37771 0.38542 0.39271 0.39723 0.40158 0.40283 0.40985 0.41827 0.43298 0.44066 0.45450 0.46403 0.46969 0.47343 0.49479 0.49844 0.50300 0.51121 0.56266 0.56326 0.59568 0.60827 0.60985 0.61636 0.62251 0.64177 0.66100 0.66287 0.66905 0.67434 0.70619 0.73453 0.77309 0.78593 0.81031 0.85018 0.87303 0.90513 0.91236 0.92548 0.95192 0.96193 0.97975 0.99281 1.02750 1.03200 1.03517 1.08628 1.09563 1.15181 1.16333 1.16476 1.19282 1.23840 1.28928 1.30555 1.31325 1.32861 1.47197 1.49867 22.25951 22.40198 22.48345 22.53185 22.54615 22.55972 22.58676 22.62007 22.63810 22.66224 22.66903 22.68481 22.77022 22.77895 31.48015 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.013341 0.265587 0.268991 0.457594 -0.371155 -0.371146 -0.368137 -0.368110 -0.384239 -0.382946 -0.596165 -0.217636 -0.217338 -0.238916 -0.123436 0.248981 0.248981 0.236248 0.236252 0.243743 0.246797 0.256420 0.256417 0.227729 0.228649 0.230174 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 N C C C C C C C C C C C C C C -0.013341 0.265587 0.268991 0.457594 -0.122174 -0.122166 -0.131889 -0.131857 -0.140497 -0.136149 -0.083328 0.010094 0.011312 -0.008742 -0.123436 0.00000 1.04652998e+00 -1.25528416e+00 3.42615151e-03 2.19186054e+02 -1.37382512e+00 1.21695017e+02 -2.98652147e-03 1.69397388e-02 1.04382871e+02 -64.7983 -14.5033 -7.0871 -2.5001 -0.0006 0.0002 0.0003 8.3376 41.3105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.7783 -13.7353 41.3104 77.6345 101.5568 207.8506 260.8094 266.3401 338.0001 352.4300 370.7017 396.9108 399.9553 463.7056 535.1386 542.2261 609.6965 619.6576 634.3214 704.6533 705.8878 749.4902 769.0464 802.1257 848.2771 849.0754 854.0295 908.9477 921.2873 925.7533 960.7307 972.6606 974.3796 987.1415 995.5895 996.7264 1018.8538 1041.7133 1077.5588 1113.5322 1172.3223 1180.0273 1186.8056 1193.2810 1203.6031 1286.8388 1293.3944 1305.2134 1308.7625 1364.7623 1368.4942 1400.8616 1427.8838 1449.4399 1473.7923 1512.3409 1576.5345 1583.3292 1610.7843 1623.4111 2197.0195 3000.1229 3054.4964 3123.3699 3123.7635 3125.5359 3129.1476 3141.2856 3148.8878 3150.2131 3154.2243 3165.1842 3.7395 5.1546 6.8729 4.2290 7.0257 5.6504 3.4648 6.6322 2.8254 3.5429 5.6325 2.8537 2.8276 7.3926 3.2810 3.2284 5.7737 5.0958 6.4225 4.5052 1.7136 4.3430 1.9356 3.4329 1.2482 2.0063 1.2394 1.7501 1.4401 3.8317 1.4213 1.3837 1.3788 6.2174 1.3085 6.8844 2.7454 1.8998 1.6032 1.4043 1.0531 1.1127 1.1151 1.1045 2.5494 2.6539 1.5728 1.3267 1.3749 4.8795 6.6906 2.9444 2.2067 1.0898 2.1726 2.9932 6.8843 5.9928 6.1655 6.5649 12.4198 1.0590 1.1007 1.0845 1.0885 1.0885 1.0877 1.0925 1.0958 1.0969 1.0972 1.1018 0.0092 0.0006 0.0069 0.0150 0.0427 0.1438 0.1389 0.2772 0.1902 0.2593 0.4560 0.2649 0.2665 0.9366 0.5536 0.5592 1.2645 1.1528 1.5226 1.3180 0.5031 1.4374 0.6745 1.3014 0.5292 0.8522 0.5326 0.8519 0.7202 1.9348 0.7729 0.7713 0.7713 3.5696 0.7641 4.0297 1.6791 1.2147 1.0967 1.0259 0.8527 0.9129 0.9254 0.9266 2.1760 2.5893 1.5502 1.3316 1.3875 5.3547 7.3824 3.4044 2.6508 1.3490 2.7803 4.0336 10.0813 8.8517 9.4253 10.1939 35.3210 5.6162 6.0505 6.2337 6.2577 6.2649 6.2751 6.3519 6.4018 6.4133 6.4317 6.5036 0.0052 4.1395 1.6347 2.0816 2.4439 0.3431 0.1723 1.3073 0.4769 0.0638 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