Gaussian 09 GINC-KIMIK2123 CBGUSER 000030741 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.0822699999999 1 1 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26650.inp" -scrdir="/scratch/" chk=000030741.chk nprocshared=8 mem=31GB #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 000030741 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 32 127 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 1 1 126.9004000 27.9769284 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 1.0078250 1.0078250 5 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 8 9 10 4 5 6 7 12 13 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.1374 1.8737 1.8794 1.8983 1.8682 1.5493 1.5236 1.5257 1.5393 1.0981 1.0951 1.52 1.0979 1.0898 1.0946 1.0913 1.0937 1.0941 1.0952 1.0923 1.0909 1.0957 1.0911 1.0937 1.0938 1.0938 1.094 1.0931 1.0944 1.089 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 8 8 9 4 4 4 5 5 6 2 2 2 3 3 12 3 3 3 11 11 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 5 5 31 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 10 10 10 10 10 10 11 11 11 11 11 11 8 9 10 9 10 10 5 6 7 6 7 7 3 12 13 12 13 13 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 31 32 31 32 32 111.1912 106.8298 114.2196 107.1112 109.6559 107.4846 112.9672 112.0841 106.8977 109.7182 107.5859 107.2881 121.1301 106.7739 109.882 104.8491 107.8479 105.1546 108.9789 107.2136 108.6915 111.174 113.9171 106.6239 108.3151 108.9024 108.7522 109.3798 110.3804 111.0517 108.9554 107.7472 110.2961 109.7674 111.3647 108.6389 112.2233 108.6628 112.6233 106.6823 109.945 106.3484 110.2396 110.3004 110.2409 108.6738 108.6796 108.6589 110.8121 111.4669 110.5582 108.2892 108.0027 107.5768 110.2918 106.9052 105.6498 114.4415 111.9546 107.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 3 12 13 3 12 13 3 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 13 2 12 13 2 12 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 31 32 1 31 32 1 31 32 57.2379 176.8903 -69.5719 173.7867 -66.5609 46.9769 -67.5111 52.1413 165.6791 50.7017 168.4317 -74.0119 -65.6746 52.0554 169.6119 177.9803 -64.2897 53.2667 61.1256 -178.8583 -58.8598 -179.6475 -59.6313 60.3672 -61.8743 58.1419 178.1404 -47.4182 73.2602 -167.1328 -172.9791 -52.3007 67.3063 70.9118 -168.4098 -48.8028 -60.3219 179.0862 67.4015 64.2477 -56.3442 -168.029 -178.4664 60.9417 -50.743 -52.5694 -172.9955 72.1072 -178.4194 61.1545 -53.7428 65.1724 -55.2536 -170.151 169.0986 -72.0326 49.1135 -64.5491 54.3197 175.4658 52.0466 170.9154 -67.9385 170.8222 -70.1401 48.2942 49.2155 168.2531 -73.3126 -68.7753 50.2624 168.6967 -179.1127 60.3169 -61.7809 -61.1549 178.2747 56.1769 59.3365 -61.2339 176.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 28958 LenC2= 6066 LenP2D= 19928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 3.32D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00234 0.00281 0.00330 0.00430 0.00474 0.00562 0.00898 0.01175 0.03084 0.03312 0.03828 0.04652 0.04735 0.04820 0.04963 0.05011 0.05470 0.05520 0.05586 0.05708 0.05749 0.05786 0.05823 0.05838 0.05885 0.05990 0.06103 0.06221 0.06250 0.06543 0.08717 0.10043 0.12264 0.12701 0.13360 0.13518 0.14498 0.14757 0.15335 0.15647 0.15872 0.15936 0.15953 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16081 0.16096 0.16102 0.16236 0.16321 0.16675 0.17825 0.19891 0.20107 0.20934 0.21704 0.22548 0.25828 0.27007 0.28488 0.29701 0.30264 0.32755 0.33883 0.33979 0.34010 0.34138 0.34198 0.34251 0.34314 0.34335 0.34355 0.34372 0.34377 0.34399 0.34426 0.34475 0.34553 0.34662 0.34699 0.34858 0.34890 0.35460 0.35827 0.37990 RFO step: Lambda=-2.30754427D-07. 1 2 3 0.00126731 0.00000152 0.00000000 0.00000145 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4.16239 3.73367 3.61189 3.60396 3.60743 2.91828 2.94684 2.88576 2.89288 2.09301 2.08794 2.89340 2.08670 2.07966 2.08102 2.07734 2.07932 2.08194 2.08009 2.07748 2.08907 2.09088 2.08948 2.08847 2.08860 2.08799 2.08904 2.08691 2.08964 2.07718 2.07636 1.97411 1.76119 1.91103 1.93444 1.94100 1.93496 1.94784 1.92383 1.90753 1.87374 1.92094 1.88890 2.14194 1.85483 1.88907 1.84524 1.85632 1.85948 2.00598 1.84909 1.84853 1.92727 1.93082 1.89696 1.90399 1.90755 1.90210 1.91481 1.92176 1.91348 1.90994 1.89550 1.91189 1.91672 1.92270 1.90685 1.97272 1.88508 1.98280 1.86219 1.89795 1.85550 1.95704 1.91815 1.95291 1.86970 1.88792 1.87436 1.95037 1.98087 1.90491 1.89111 1.86630 1.86496 1.87422 1.83096 1.83159 1.98873 1.98834 1.93454 0.84102 2.96238 -1.32926 2.90800 -1.25382 0.73772 -1.33426 0.78711 2.77865 0.86949 2.92552 -1.30394 -1.09385 0.96217 3.01589 3.02839 -1.19876 0.85496 0.95756 3.03508 -1.16739 3.05312 -1.15255 0.92817 -1.06567 1.01184 3.09256 -0.83233 1.31254 -2.89284 -3.02675 -0.88187 1.19593 1.09580 -3.04252 -0.96471 -1.19139 2.96597 0.99358 0.88906 -1.23676 3.07403 2.96296 0.83714 -1.13526 -1.12345 3.02671 1.01367 3.04981 0.91679 -1.09625 0.99763 -1.13539 3.13476 2.98224 -1.20736 0.88347 -1.17595 0.91764 3.00847 0.89699 2.99058 -1.20178 3.00291 -1.18804 0.89335 0.85796 2.95019 -1.25159 -1.18479 0.90744 2.98884 3.12768 1.10798 -1.13525 -1.06526 -3.08497 0.95499 1.03550 -0.98420 3.05576 -0.00007 0.00004 0.00005 0.00003 0.00005 0.00009 -0.00004 0.00001 0.00005 0.00004 0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00008 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00002 0.00007 -0.00003 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00057 -0.00014 0.00035 0.00032 0.00017 0.00009 0.00022 0.00001 0.00026 0.00022 0.00008 -0.00006 0.00014 0.00008 0.00008 0.00009 -0.00002 0.00001 0.00010 0.00005 0.00012 0.00006 0.00016 0.00018 -0.00013 0.00011 0.00017 0.00017 -0.00006 0.00015 0.00019 -0.00067 -0.00034 0.00028 0.00032 0.00010 0.00029 0.00024 0.00011 0.00001 -0.00008 -0.00027 -0.00002 0.00038 0.00011 0.00018 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0.00004 -0.00022 -0.00063 0.00024 4.16174 3.73371 3.61213 3.60420 3.60759 2.91851 2.94690 2.88580 2.89318 2.09318 2.08806 2.89346 2.08678 2.07972 2.08108 2.07737 2.07931 2.08193 2.08013 2.07751 2.08916 2.09089 2.08959 2.08859 2.08848 2.08804 2.08916 2.08703 2.08961 2.07732 2.07650 1.97337 1.76079 1.91135 1.93501 1.94099 1.93520 1.94812 1.92403 1.90750 1.87369 1.92060 1.88884 2.14240 1.85503 1.88916 1.84502 1.85604 1.85912 2.00599 1.84895 1.84843 1.92733 1.93090 1.89705 1.90407 1.90752 1.90209 1.91468 1.92173 1.91361 1.90978 1.89536 1.91164 1.91683 1.92294 1.90704 1.97220 1.88597 1.98264 1.86227 1.89796 1.85526 1.95656 1.91850 1.95260 1.86997 1.88777 1.87473 1.95056 1.98083 1.90502 1.89073 1.86636 1.86503 1.87433 1.83133 1.83200 1.98853 1.98813 1.93420 0.84140 2.96298 -1.32894 2.90847 -1.25313 0.73813 -1.33359 0.78799 2.77925 0.87183 2.92822 -1.30106 -1.09094 0.96545 3.01936 3.03060 -1.19620 0.85771 0.95512 3.03291 -1.16907 3.04985 -1.15555 0.92566 -1.06837 1.00942 3.09063 -0.83319 1.31129 -2.89396 -3.02689 -0.88241 1.19553 1.09475 -3.04395 -0.96601 -1.19235 2.96461 0.99284 0.88833 -1.23789 3.07353 2.96226 0.83604 -1.13573 -1.12350 3.02669 1.01366 3.04940 0.91640 -1.09664 0.99751 -1.13549 3.13466 2.98207 -1.20766 0.88329 -1.17569 0.91776 3.00872 0.89678 2.99023 -1.20200 3.00238 -1.18863 0.89278 0.85732 2.94950 -1.25227 -1.18514 0.90704 2.98845 3.12740 1.10728 -1.13508 -1.06568 -3.08580 0.95503 1.03528 -0.98484 3.05600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000023 0.006245 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.240007e-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 R28 R29 R30 R31 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 8 9 10 4 5 6 7 12 13 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.2026 1.9758 1.9113 1.9071 1.909 1.5443 1.5594 1.5271 1.5308 1.1076 1.1049 1.5311 1.1042 1.1005 1.1012 1.0993 1.1003 1.1017 1.1007 1.0994 1.1055 1.1064 1.1057 1.1052 1.1052 1.1049 1.1055 1.1043 1.1058 1.0992 1.0988 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 8 8 9 4 4 4 5 5 6 2 2 2 3 3 12 3 3 3 11 11 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 5 5 31 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 10 10 10 10 10 10 11 11 11 11 11 11 8 9 10 9 10 10 5 6 7 6 7 7 3 12 13 12 13 13 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 31 32 31 32 32 113.1084 100.909 109.4939 110.8354 111.2108 110.865 111.6032 110.2276 109.2933 107.3574 110.0618 108.226 122.7241 106.2739 108.2356 105.7245 106.3593 106.5406 114.934 105.945 105.9132 110.4246 110.6279 108.6878 109.0907 109.2946 108.9822 109.7103 110.1087 109.6343 109.4317 108.6039 109.5434 109.8201 110.1625 109.2544 113.0283 108.0074 113.6063 106.6957 108.7445 106.3123 112.1302 109.9016 111.8935 107.1259 108.17 107.393 111.7482 113.4955 109.1433 108.3526 106.9313 106.8546 107.3847 104.9064 104.9424 113.9459 113.9234 110.8412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 3 12 13 3 12 13 3 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 13 2 12 13 2 12 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 31 32 1 31 32 1 31 48.1868 169.7321 -76.161 166.6159 -71.8388 42.2681 -76.4475 45.0978 159.2047 49.8184 167.6201 -74.7105 -62.6733 55.1285 172.7979 173.5142 -68.6841 48.9854 54.8644 173.897 -66.8868 174.9312 -66.0362 53.18 -61.0585 57.9742 177.1904 -47.6891 75.203 -165.7475 -173.4197 -50.5277 68.5218 62.7846 -174.3234 -55.2739 -68.2616 169.9378 56.9279 50.9393 -70.8613 176.1288 169.765 47.9643 -65.0455 -64.3692 173.4177 58.079 174.7411 52.528 -62.8107 57.1602 -65.0529 179.6084 170.8696 -69.1769 50.6189 -67.3767 52.5768 172.3726 51.394 171.3475 -68.8568 172.0542 -68.07 51.1855 49.1578 169.0336 -71.711 -67.8833 51.9925 171.2479 179.203 63.4824 -65.0449 -61.035 -176.7556 54.7172 59.3299 -56.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0822699999999 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403223 0.000000 4.412616 2.985365 0.000000 4.938354 1.873701 1.549258 0.000000 3.022022 3.464050 1.523607 2.561972 0.000000 5.508771 3.486875 1.525666 2.550524 2.493510 0.000000 4.877551 4.272886 1.539266 2.481098 2.471412 2.468357 0.000000 4.299443 1.879385 3.682867 3.096561 3.320003 4.326326 5.053348 0.000000 6.541461 1.898278 4.499638 3.028830 5.067014 5.163567 5.463496 3.038901 0.000000 6.784937 1.868193 3.843662 3.142118 4.486279 3.550420 5.198284 3.063374 3.037204 0.000000 2.137429 3.828038 2.477555 2.913047 1.520038 3.830232 2.934855 3.437557 5.004229 5.303029 0.000000 5.977363 2.429848 2.116128 1.098102 3.457418 2.691201 2.639487 4.011474 3.224253 3.248595 3.896509 0.000000 4.639420 2.470939 2.153914 1.095073 2.842200 3.465909 2.598528 3.380801 3.102363 4.054447 2.599068 1.741764 0.000000 3.186072 4.492876 2.125259 3.481573 1.097870 2.700769 2.617515 4.318386 6.139446 5.309871 2.172874 4.229737 3.768786 0.000000 3.206456 3.165761 2.138534 2.886704 1.089813 2.659962 3.416076 2.679419 4.915421 3.969039 2.200316 3.822820 3.358119 1.754310 0.000000 5.612053 4.525168 2.139018 3.476117 2.745540 1.094607 2.603190 5.154149 6.223856 4.571608 4.138609 3.626960 4.253811 2.492563 3.027547 0.000000 5.520334 3.185947 2.144138 2.876153 2.668960 1.091294 3.417987 3.804686 5.005110 2.929538 4.075247 3.182367 3.873977 2.984530 2.370191 1.783775 0.000000 6.451597 3.658198 2.143962 2.690235 3.436477 1.093666 2.745901 4.890046 5.098117 3.488810 4.613486 2.372556 3.641076 3.709780 3.648802 1.796686 1.801242 0.000000 4.796362 5.110302 2.158816 3.434474 2.600538 2.759488 1.094096 5.656145 6.446885 5.927086 3.182163 3.671062 3.576902 2.271128 3.574540 2.443033 3.691994 3.222683 0.000000 5.958160 4.550244 2.143953 2.762811 3.407185 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2.815466 5.205358 5.939672 6.594601 1.098761 4.363758 3.149364 2.541287 3.117879 4.387495 4.746210 5.050083 2.813087 3.886126 2.361915 4.630016 6.247541 5.313864 6.243410 6.934710 5.539456 6.870935 6.658878 7.501531 1.809668 0.000000 0.8808893 0.2388129 0.2108839 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6216 NPrTT= 28958 LenC2= 6047 LenP2D= 19706. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 3.83D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -671.831777064789 -671.925169600937 -0.093392536148 -672.176138993540 -0.250969392603 -672.185954517775 -0.009815524235 -672.190806126372 -0.004851608597 -672.191027632647 -0.000221506275 -672.191047518061 -0.000019885414 -672.191048863195 -0.000001345134 -672.191049010373 -0.000000147179 -672.191049017173 -0.000000006799 -672.191049017649 -0.000000000476 -672.191049017676 -0.000000000028 -672.191049017682 -0.000000000006 -672.191049018 13 6.617942806021e+02 -3.115416407970e+03 1.001779383962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264675. IVT= 98631 IEndB= 98631 NGot= 4160749568 MDV= 4075610577 LenX= 4075610577 LenY= 4075584215 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.61309703e-01 -1.90666313e+00 -1.99509479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 53 14 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 1 1 0.009151935 0.011187860 0.006682501 -0.022786136 0.029343724 0.006928933 0.001372209 -0.012108829 -0.013397514 0.008286742 -0.020430217 -0.001177060 0.002292447 0.002662922 -0.003791474 0.001461783 0.005742436 -0.002765905 -0.006467794 -0.005513630 0.002359076 -0.001455804 0.001123363 0.002214206 0.009782722 -0.008349577 -0.002086502 0.003699313 -0.009061478 0.003276311 0.003461276 -0.001389360 -0.004096738 -0.001903453 -0.006417317 -0.002924711 0.002985193 0.002650194 -0.002457201 0.004139373 -0.002395770 0.000351479 -0.005100016 0.006261953 0.001646858 0.002980814 -0.002771986 0.001652044 -0.004278619 0.001469280 0.003454618 -0.003088768 -0.002825445 0.000022576 0.004377341 -0.001025765 0.000735437 -0.001337522 -0.003642258 -0.001471824 0.001549398 0.001721669 -0.001945109 0.006352030 0.005507243 -0.002707547 -0.004804001 0.003764290 0.001316324 0.005642601 0.001650315 0.007285693 -0.005769668 -0.003246260 -0.005451438 -0.003618666 0.003266700 0.003147728 0.000839386 0.004952501 -0.006809070 -0.005087617 -0.006818978 -0.000505581 0.000634158 -0.002621684 0.008703533 -0.004065599 0.003941076 0.000435683 -0.004846647 0.004804165 0.002559415 0.005601587 -0.001431138 -0.001184739 0.029343724 0.006375235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.206446836976 -672.206496419394 -0.000049582417 -672.206496321177 0.000000098217 -672.206496517441 -0.000000196264 -672.206496519458 -0.000000002016 -672.206496519819 -0.000000000361 -672.206496519853 -0.000000000034 -672.206496519855 -0.000000000002 -672.206496520 8 6.611679186771e+02 -3.078451102951e+03 9.837940386887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264675. IVT= 98631 IEndB= 98631 NGot= 4160749568 MDV= 4075610577 LenX= 4075610577 LenY= 4075584215 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.577605 -14.284497 -10.112805 -10.100898 -10.100757 -10.089631 -10.081707 -10.000779 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0.596608 0.618553 0.642151 0.660973 0.697771 0.738492 0.756222 0.770665 0.777079 0.812084 0.817614 0.847668 0.860039 0.888506 0.902314 0.919586 0.926868 0.946945 0.961100 0.974083 0.987017 0.994495 0.998753 1.006329 1.024528 1.033611 1.047746 1.068511 1.087786 1.108090 1.135489 1.173889 1.295884 1.386737 4.872986 4.888123 4.934800 5.480587 12.384130 22.316784 22.392370 22.414171 22.439028 22.464022 22.475851 22.483339 22.493165 31.294227 142.836886 92.155319 22.050492 15.957159 15.955820 15.955898 15.958378 15.957245 15.955542 15.955789 15.955794 13.056873 12.093685 12.094205 12.093954 1.782874 1.335562 1.415239 1.406892 1.121602 1.277734 1.307449 1.316869 1.093145 1.275523 1.172986 1.161235 1.321574 0.963878 1.250930 1.240056 1.118914 1.184026 1.152585 1.100797 1.291717 0.999400 0.958688 1.050268 0.999334 0.995546 0.989046 1.003301 0.980116 1.356743 1.315403 1.319518 0.574812 0.554046 1.233247 1.570009 1.309189 1.534758 1.613523 1.438878 0.953445 1.130570 1.002971 1.281468 1.050878 1.328581 1.216454 0.848727 0.863954 0.868828 0.948010 1.048497 1.029181 1.234455 1.291894 1.090207 1.133821 1.235223 1.064755 1.054213 1.115063 1.369265 1.380657 1.260549 1.352488 1.394645 1.387132 1.280129 1.353429 1.143472 1.355277 1.264878 1.635644 1.861772 1.532831 1.682278 1.795117 1.560245 1.677649 1.296833 1.440035 1.432897 1.684591 1.391731 1.475327 1.289849 1.558482 1.960763 1.590822 1.913134 1.721624 2.292914 2.212777 2.082241 2.175848 2.031986 2.174408 2.298744 2.554775 2.065255 1.863021 1.248147 1.921787 2.953948 2.842920 2.941064 2.858343 2.836287 2.931659 2.818940 2.839598 2.674931 2.598856 2.691734 2.709345 2.633795 2.661251 2.569576 2.613667 2.635857 2.610845 2.637409 2.664484 2.608102 2.671152 2.660093 2.649248 2.673406 2.624385 2.747452 2.848230 4.337009 9.689505 9.683845 9.723497 22.175263 2.761961 57.388866 57.395630 57.397924 57.394354 57.384924 57.398485 57.391889 57.392521 80.067260 369.862310 6.611679186771D+02 PT2132.600S Mon May 1 15:32:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I Si 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 H H 0.224791 1.207107 -0.093548 -0.801015 -0.266186 -0.543549 -0.559890 -1.007860 -0.961072 -0.989806 -0.916969 0.288706 0.294616 0.288182 0.295846 0.270132 0.268930 0.266834 0.271892 0.268902 0.268118 0.251988 0.285614 0.230708 0.245438 0.266111 0.241472 0.242687 0.229100 0.283530 0.322782 0.326408 1.00000 -10.08963 -10.08171 -10.00078 -9.99577 -9.99159 -5.19847 -3.61023 -3.60817 -3.60798 -1.07988 -0.87739 -0.83582 -0.82287 -0.78782 -0.76921 -0.73843 -0.73310 -0.72618 -0.69501 -0.62974 -0.62735 -0.60963 -0.57913 -0.55376 -0.53925 -0.53133 -0.51947 -0.51570 -0.51272 -0.50640 -0.49685 -0.48743 -0.48285 -0.47983 -0.46579 -0.46187 -0.46048 -0.45273 -0.40787 -0.39723 -0.39447 -0.35113 -0.34796 -0.20727 -0.13676 -0.09649 -0.09381 -0.08655 -0.08484 -0.07762 -0.07638 -0.07171 -0.05781 -0.04571 -0.03469 -0.03096 -0.02942 -0.02302 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-0.11132 0.60833 0.17178 -0.07826 0.29084 -0.36541 -0.85123 -0.12408 -0.83260 0.26709 0.13843 0.08760 0.15725 0.44126 0.57822 0.15879 0.81257 -0.26551 -0.14321 0.69168 0.40820 0.51091 0.21892 -0.02271 -0.59691 -0.12504 0.03876 0.62012 -0.11003 0.19502 -0.13949 -0.08925 0.13128 0.11640 0.58777 0.17510 0.62370 0.12693 0.22560 0.68299 -0.34226 -0.20174 0.11942 0.00243 0.12509 0.23013 0.54065 0.79947 -1.17484 -1.02400 0.09418 -0.97280 -0.46024 -0.08052 -0.09262 0.34967 0.13781 0.72191 0.46227 0.64844 0.51652 -1.32474 0.18552 1.35741 0.52558 0.27804 0.92273 -0.21321 0.44975 -0.06109 -0.02369 0.03985 -0.00418 -0.07691 -0.08594 -0.08751 0.01215 0.05379 0.08921 -0.00671 -0.04020 0.01415 0.01886 -0.00047 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.04042 0.95966 0.93229 0.87329 1.00806 0.63630 0.55460 0.73661 0.01902 0.01803 0.01885 0.74954 1.22057 0.89630 1.08508 0.79947 0.32115 1.97306 1.97448 1.97614 0.01127 0.01051 0.00946 0.41766 0.43452 0.45728 0.15232 0.14190 0.15688 1.15951 0.83080 0.83091 0.78340 0.99224 0.98753 0.98970 0.18216 0.18335 0.16049 1.17437 0.81413 0.70800 0.84149 0.79981 0.93541 0.88851 0.12390 0.23754 0.21590 1.17442 0.81401 0.73727 0.64439 0.86576 0.83021 0.90720 0.10624 0.08700 0.10571 1.17430 0.81420 0.73840 0.71382 0.96068 0.91900 0.79028 0.18980 0.16763 0.08987 1.17431 0.81420 0.73855 0.71062 0.92030 0.85834 0.88992 0.18148 0.13149 0.14867 1.17415 0.81441 0.70156 0.84665 0.92039 0.92172 0.91576 0.25709 0.24727 0.21822 1.17414 0.81446 0.70357 0.83485 0.92082 0.91833 0.92086 0.23803 0.22194 0.23755 1.17415 0.81445 0.70296 0.83563 0.92218 0.91956 0.91701 0.24240 0.24243 0.22267 1.17436 0.81429 0.71178 0.85949 0.88516 0.85108 0.88388 0.26813 0.23528 0.16884 0.50630 0.21990 0.50832 0.21721 0.50897 0.20755 0.51043 0.18187 0.50781 0.22348 0.50960 0.22156 0.50717 0.22127 0.50766 0.22287 0.50719 0.22518 0.50832 0.21699 0.50168 0.24752 0.49857 0.21761 0.50266 0.26514 0.50090 0.25153 0.49892 0.23603 0.50147 0.25092 0.50119 0.25465 0.50438 0.25658 0.49911 0.22578 0.50784 0.18546 0.50826 0.17472 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I Si 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 H H 0.202872 1.212438 -0.100092 -0.739052 -0.272216 -0.557969 -0.567873 -1.017214 -0.984575 -0.993439 -0.852290 0.273791 0.274470 0.283472 0.307699 0.268707 0.268843 0.271570 0.269476 0.267622 0.274691 0.250798 0.283825 0.232194 0.247565 0.265056 0.247606 0.244157 0.239038 0.275107 0.306704 0.317021 1.00000 3.86937098e-01 -1.61154610e+00 -1.62043318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9835 -4.0961 -0.4119 4.2326 -74.1420 -75.1076 -83.4550 -5.2008 -1.1783 1.0487 3.4262 2.4606 -5.8868 -5.2008 -1.1783 1.0487 -110.4528 -120.8295 -0.2365 -20.5936 -23.1887 3.3631 -31.9320 -40.8480 2.9943 4.0000 -3080.7982 -1363.1065 -542.9570 -297.1638 58.5859 -299.0272 22.1254 32.1256 -3.0625 -674.2354 -618.1250 -321.2039 41.4743 32.0705 -115.8796 0 -672.2064965 4.636E-9 3.516E-5 2.5473162,1.8293908,-4.376707,-3.8666382,-0.876017,0.7797196 C01 [X(C8H21I1N1Si1)] 0.7687456 -1.6024679 -0.1281311 @ -0.000039406 -0.000065976 -0.000013315 -0.000023984 0.000001907 -0.000049298 -0.000019774 0.000075809 0.000035662 -0.000065189 0.000075643 0.000052486 0.000012624 -0.000060951 -0.000002224 -0.000004763 -0.000011687 -0.000002471 0.000075606 -0.000078384 -0.000052499 -0.000018217 0.000026625 0.000000240 -0.000064788 0.000065920 -0.000018056 -0.000037584 0.000069268 0.000001469 0.000101162 0.000101594 0.000084479 0.000003963 -0.000034883 -0.000041767 0.000036944 -0.000004034 -0.000033153 0.000009186 -0.000032645 0.000011526 -0.000011158 -0.000000894 0.000010993 0.000002292 -0.000015320 0.000015373 0.000006747 0.000003806 0.000001499 -0.000004874 -0.000003659 -0.000007603 -0.000011080 0.000005489 0.000022172 -0.000025754 -0.000001800 0.000014857 -0.000012792 0.000032450 0.000001374 0.000019644 0.000007333 -0.000017850 0.000029613 0.000022258 0.000038357 0.000014005 -0.000022733 0.000022392 0.000029304 -0.000024925 -0.000021449 0.000016458 -0.000014156 0.000005677 0.000028305 0.000000257 -0.000007649 -0.000011711 -0.000033379 -0.000000587 -0.000002484 -0.000030818 0.000017000 0.000001269 0.000011898 -0.000003712 -0.000036305 -0.000017162 -0.000030383 0.000002740 -0.000046853 -0.000033542 265.0822699999999 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030741 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H21INSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0822699999999 1 1 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28165.inp" -scrdir="/scratch/" chk=000030741-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 000030741 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 32 127 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 1 1 126.9004000 27.9769284 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 1.0078250 1.0078250 5 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000113 0.071627 0.030475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.743927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.2826432151 161 355 161 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0822699999999 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816079 0.000000 4.523893 3.096353 0.000000 5.138044 1.975775 1.544289 0.000000 3.035008 3.637817 1.559401 2.567064 0.000000 5.476703 3.417063 1.527080 2.519432 2.486876 0.000000 5.076849 4.393226 1.530847 2.508090 2.532392 2.477456 0.000000 4.928479 1.911331 3.796300 3.243625 3.536129 4.064430 5.273229 0.000000 6.735174 1.907136 4.470698 2.994505 5.018109 5.108360 5.452827 3.143790 0.000000 7.350908 1.908971 3.964438 3.172560 4.821086 3.538688 5.166561 3.152387 3.142405 0.000000 2.202640 4.332396 2.605608 3.155412 1.531121 3.893641 3.046808 4.167761 5.232197 5.864174 0.000000 6.150795 2.521281 2.130405 1.107572 3.483130 2.795819 2.585548 4.137414 3.225386 3.195717 4.069926 0.000000 4.756458 2.547687 2.137005 1.104891 2.729757 3.448100 2.737657 3.569916 2.982477 4.077194 2.728430 1.773214 0.000000 3.164026 4.567432 2.144095 3.482676 1.104235 2.596804 2.758461 4.365112 6.067031 5.498375 2.178004 4.260206 3.742982 0.000000 3.148215 3.142449 2.141006 2.734625 1.100507 2.683647 3.453361 2.596471 4.657002 4.331261 2.177773 3.759133 3.019658 1.791421 0.000000 5.547567 4.487695 2.155156 3.467363 2.764192 1.101227 2.628135 4.930330 6.181366 4.567079 4.159137 3.718152 4.269555 2.411573 3.138951 0.000000 5.410450 3.059034 2.156328 2.825651 2.638827 1.099280 3.433118 3.340278 4.922224 3.077768 4.121986 3.308637 3.773710 2.814367 2.369481 1.799354 0.000000 6.478300 3.504928 2.153090 2.668397 3.448375 1.100326 2.773612 4.567230 5.044124 3.200958 4.733367 2.505481 3.696229 3.647052 3.643391 1.804604 1.797777 0.000000 4.942580 5.239055 2.163202 3.464117 2.674055 2.772926 1.101714 5.864966 6.441327 5.946148 3.212992 3.642710 3.688196 2.450573 3.686109 2.469188 3.716946 3.251975 0.000000 6.161087 4.604986 2.151807 2.792825 3.475033 2.626121 1.100739 5.781436 5.593104 5.041329 4.103495 2.419446 3.208761 3.683181 4.266055 2.819265 3.678938 2.469201 1.802158 0.000000 4.915853 4.624048 2.162876 2.665957 2.861565 3.434247 1.099354 5.513572 5.344715 5.681447 2.800729 2.771891 2.439562 3.280334 3.813932 3.683134 4.282694 3.714827 1.804798 1.793962 0.000000 4.088880 2.555075 3.900929 3.417775 3.307712 4.499134 5.268370 1.105488 3.417656 4.124094 3.556973 4.435623 3.419241 4.194608 2.435045 5.276378 3.919102 5.134240 5.812531 5.938457 5.333578 0.000000 5.786142 2.486952 4.858266 4.161583 4.638370 5.029705 6.329151 1.106444 3.276364 3.402987 5.198592 4.948308 4.457950 5.446630 3.674793 5.916699 4.231568 5.426918 6.954669 6.775068 6.547179 1.774576 0.000000 4.847901 2.562883 3.760685 3.626561 3.365673 3.704493 5.284121 1.105705 4.120999 3.331332 4.283379 4.517238 4.130369 3.958852 2.312406 4.422969 2.797011 4.331599 5.706999 5.809078 5.703785 1.797300 1.770322 0.000000 7.415356 2.539008 4.669706 3.130765 5.485774 5.305572 5.408021 4.111218 1.105169 3.388633 5.693366 2.981797 3.123776 6.506578 5.303367 6.372512 5.306552 5.043781 6.468764 5.362047 5.255287 4.411722 4.316359 5.005248 0.000000 7.473399 2.508737 5.408660 3.989300 5.884140 5.877538 6.482538 3.397579 1.105237 3.328183 6.155386 4.205490 4.059485 6.910314 5.375014 6.964688 5.539517 5.784180 7.449196 6.596196 6.429368 3.789861 3.158001 4.379428 1.778293 0.000000 6.225103 2.535645 4.652354 3.241285 4.954144 5.550435 5.551145 3.322770 1.104915 4.108584 4.847734 3.651249 2.852537 6.050602 4.646308 6.563492 5.408920 5.643108 6.507114 5.852101 5.255662 3.228064 3.505731 4.379865 1.789920 1.781144 0.000000 7.982080 2.535763 4.141370 3.288846 5.275895 3.717726 5.080111 4.114002 3.397561 1.105471 6.281027 2.928299 4.202765 5.932520 4.988662 4.721014 3.555254 3.074278 5.926604 4.731400 5.586233 4.994509 4.420472 4.342998 3.275147 3.678034 4.418821 0.000000 7.279363 2.558262 3.910728 3.547214 4.678470 3.102133 5.156260 3.339547 4.118905 1.104346 5.927053 3.659550 4.559322 5.162362 4.151869 3.997201 2.465781 2.840905 5.768360 5.053067 5.844480 4.354643 3.678894 3.141879 4.428966 4.331251 4.997369 1.791767 0.000000 8.042063 2.500283 5.001663 4.113649 5.726831 4.596087 6.241027 3.418074 3.294483 1.105789 6.701835 4.164595 4.903091 6.432876 5.110657 5.602203 4.017829 4.284491 7.029079 6.129756 6.702228 4.443600 3.301745 3.673772 3.619244 3.100721 4.306893 1.776747 1.774963 0.000000 2.702867 3.908417 2.946475 2.921612 2.217823 4.337874 3.491725 3.832014 4.459334 5.641224 1.099197 3.852676 2.208232 3.120535 2.552959 4.828490 4.494239 5.039630 3.937922 4.432525 3.047506 3.112973 4.768796 4.227103 4.945215 5.378183 3.924450 6.055657 5.898447 6.386176 0.000000 2.703142 5.141602 2.957755 3.650505 2.217214 4.288205 2.815465 5.205358 5.939673 6.594601 1.098762 4.363758 3.149364 2.541287 3.117880 4.387495 4.746210 5.050083 2.813087 3.886126 2.361915 4.630016 6.247542 5.313865 6.243411 6.934710 5.539457 6.870936 6.658878 7.501531 1.809668 0.000000 C8H21INSi(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0822699999999 AuxInfo=1/0/N:6,7,8,9,10,11,5,4,1,3,2/E:(1,2)(3,4,5)/CRV:10.4/rA:32ISiN4CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s2;s2;s2;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8808893 0.2388129 0.2108839 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= 6216 NPrTT= 28958 LenC2= 6047 LenP2D= 19706. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 3.83D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -671.871009479136 -671.959452480783 -0.088443001647 -672.192617667954 -0.233165187170 -672.201131098409 -0.008513430455 -672.206477150503 -0.005346052095 -672.206584530394 -0.000107379891 -672.206600378468 -0.000015848074 -672.206601572313 -0.000001193845 -672.206601702838 -0.000000130526 -672.206601710833 -0.000000007995 -672.206601711378 -0.000000000545 -672.206601711413 -0.000000000035 -672.206601711429 -0.000000000015 -672.206601711 13 6.611677616693e+02 -3.078450593120e+03 9.837935865240e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264947. IVT= 98903 IEndB= 98903 NGot= 4160749568 MDV= 4075610305 LenX= 4075610305 LenY= 4075583943 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749083 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87175479. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.48D-15 1.01D-09 XBig12= 1.71D+02 7.32D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.48D-15 1.01D-09 XBig12= 1.02D+01 7.06D-01. 96 vectors produced by pass 2 Test12= 5.48D-15 1.01D-09 XBig12= 9.83D-03 9.89D-03. 96 vectors produced by pass 3 Test12= 5.48D-15 1.01D-09 XBig12= 1.31D-06 1.17D-04. 36 vectors produced by pass 4 Test12= 5.48D-15 1.01D-09 XBig12= 9.92D-11 9.33D-07. 3 vectors produced by pass 5 Test12= 5.48D-15 1.01D-09 XBig12= 4.03D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.344 -11.565 128.808 -6.482 2.643 113.022 247.123 -31.628 202.306 -20.521 10.881 189.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.600S Mon May 1 15:34:35 2017 -65.57760 -14.28450 -10.11281 -10.10090 -10.10075 -10.08964 -10.08174 -10.00079 -9.99578 -9.99160 -5.19846 -3.61022 -3.60816 -3.60797 -1.07988 -0.87740 -0.83583 -0.82288 -0.78783 -0.76921 -0.73843 -0.73310 -0.72619 -0.69502 -0.62975 -0.62735 -0.60963 -0.57913 -0.55377 -0.53925 -0.53134 -0.51948 -0.51571 -0.51273 -0.50641 -0.49686 -0.48743 -0.48285 -0.47984 -0.46579 -0.46187 -0.46048 -0.45274 -0.40788 -0.39724 -0.39447 -0.35115 -0.34799 -0.20728 -0.13678 -0.09650 -0.09383 -0.08656 -0.08485 -0.07765 -0.07639 -0.07172 -0.05785 -0.04571 -0.03470 -0.03096 -0.02944 -0.02306 -0.01768 -0.01657 -0.00837 -0.00187 0.00642 0.01023 0.02484 0.02796 0.03359 0.03817 0.05333 0.05730 0.06136 0.06649 0.06928 0.07579 0.08251 0.09120 0.09202 0.10775 0.12042 0.12823 0.13776 0.14735 0.15371 0.16422 0.16606 0.17078 0.17527 0.18618 0.18964 0.20051 0.21200 0.23041 0.24641 0.25884 0.29569 0.29837 0.30826 0.31728 0.36266 0.37138 0.37451 0.38738 0.41404 0.44180 0.44365 0.54780 0.58272 0.59660 0.61857 0.64216 0.66092 0.69774 0.73849 0.75622 0.77068 0.77709 0.81208 0.81760 0.84766 0.86004 0.88851 0.90231 0.91957 0.92686 0.94694 0.96109 0.97408 0.98702 0.99449 0.99875 1.00633 1.02452 1.03360 1.04775 1.06851 1.08778 1.10807 1.13548 1.17389 1.29589 1.38675 4.87299 4.88813 4.93481 5.48060 12.38410 22.31678 22.39237 22.41417 22.43900 22.46401 22.47585 22.48333 22.49315 31.29422 142.83689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I Si 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 H H 0.202730 1.211806 -0.100015 -0.739113 -0.272310 -0.557991 -0.567754 -1.016908 -0.984397 -0.993320 -0.852098 0.273839 0.274524 0.283480 0.307743 0.268721 0.268850 0.271575 0.269454 0.267603 0.274633 0.250784 0.283804 0.232153 0.247559 0.265050 0.247598 0.244168 0.239034 0.275119 0.306697 0.316985 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I Si N C C C C C C C C 0.202730 1.211806 -0.100015 -0.190750 0.318913 0.251155 0.243935 -0.250167 -0.224191 -0.234999 -0.228417 1.00000 -2.56824157e+00 2.16671574e+00 1.00010105e-01 1.63344059e+02 -1.15650829e+01 1.28807818e+02 -6.48181347e+00 2.64336653e+00 1.13022106e+02 0.0013 0.0018 0.0018 6.5709 12.6186 15.2979 22.4059 32.0327 67.0242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1616 31.7902 66.9456 115.8318 124.9951 135.1342 139.4283 157.8680 159.5557 183.1266 186.4899 201.2096 213.5845 231.8507 241.5822 248.2061 281.0977 316.3771 344.0286 398.0473 458.1597 478.8070 585.1529 612.7760 654.7136 696.3914 706.7115 730.2305 747.4518 751.5849 763.3829 818.2969 841.2301 872.4518 892.7049 903.8592 914.6008 925.6501 967.8551 985.0559 1061.3021 1097.2167 1117.6861 1151.3862 1179.9792 1216.3385 1233.9966 1282.7683 1296.8483 1312.9955 1316.3785 1326.3855 1331.1339 1367.0097 1422.7837 1437.2548 1439.8555 1441.7436 1445.3767 1449.5083 1454.6642 1457.9289 1461.2640 1464.1922 1466.1408 1471.3903 1473.2478 1481.8904 1494.3816 2980.1694 2987.2959 2989.4349 3004.0100 3021.7785 3026.1866 3039.7032 3069.1688 3075.1313 3076.5018 3084.8261 3085.2450 3091.9066 3092.6037 3093.4991 3119.3123 3135.7005 3141.3931 3147.5543 3151.4575 3157.9200 3.1184 5.1313 2.4386 1.2306 2.1232 1.5839 2.6272 1.6996 2.6331 1.1783 2.4110 2.6259 2.2562 2.3342 2.0162 1.3172 1.0624 3.1675 2.0343 3.2853 2.4595 2.5196 3.8639 4.5606 3.5419 3.4589 2.8811 1.4043 1.2443 3.2603 1.1478 1.4264 1.6780 2.2994 2.2129 1.5182 1.6233 1.7041 2.5265 1.3824 2.7062 1.3877 1.4056 1.3790 1.3401 1.1904 1.6274 1.3512 1.3660 1.1929 1.1911 1.1640 1.1791 1.2562 1.1399 1.0807 1.0532 1.0735 1.0684 1.0744 1.0676 1.0627 1.0641 1.0737 1.0526 1.0713 1.0516 1.0496 1.0577 1.0357 1.0357 1.0353 1.0593 1.0327 1.0329 1.0620 1.0603 1.0963 1.0969 1.0979 1.0983 1.0976 1.0985 1.0985 1.1043 1.1054 1.1051 1.1049 1.1050 1.1103 0.0007 0.0031 0.0064 0.0097 0.0195 0.0170 0.0301 0.0250 0.0395 0.0233 0.0494 0.0626 0.0606 0.0739 0.0693 0.0478 0.0495 0.1868 0.1419 0.3067 0.3042 0.3403 0.7795 1.0090 0.8945 0.9883 0.8478 0.4412 0.4096 1.0851 0.3941 0.5627 0.6996 1.0312 1.0390 0.7307 0.8000 0.8603 1.3944 0.7903 1.7959 0.9843 1.0346 1.0771 1.0994 1.0376 1.4600 1.3099 1.3535 1.2117 1.2160 1.2065 1.2310 1.3831 1.3596 1.3153 1.2865 1.3147 1.3151 1.3300 1.3310 1.3308 1.3388 1.3562 1.3331 1.3666 1.3447 1.3580 1.3916 5.4196 5.4456 5.4513 5.6322 5.5561 5.5730 5.7817 5.8849 6.1084 6.1167 6.1555 6.1597 6.1821 6.1903 6.1936 6.3310 6.4038 6.4254 6.4493 6.4663 6.5239 0.6029 1.2083 0.1877 0.1088 0.9113 0.6128 2.3286 0.1361 0.5206 0.6952 1.1040 1.5639 2.8370 1.3087 0.2221 0.7469 0.3113 3.9645 0.5079 2.9125 0.0438 3.2147 1.8036 10.7454 8.4836 3.0994 5.8733 5.7057 0.1249 4.6275 19.7494 21.5789 49.4511 28.1215 47.1526 79.0555 67.9368 108.3247 14.0086 7.9429 7.7814 4.7037 2.1309 5.8647 1.4834 10.5645 2.6227 5.5281 5.5728 39.2721 40.7919 1.6888 12.2936 1.2912 13.3333 0.6141 0.2123 5.8845 3.9883 3.1723 8.8890 6.8912 27.1572 5.9601 36.0819 21.1941 8.9183 29.7000 78.3498 7.1960 6.3122 3.6801 4.9181 4.0036 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