Gaussian 09 GINC-KIMIK2109 CBGUSER 000162093 EM64L-G09RevD.01 4-Sep-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 196.1939999999999 0 1 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5586.inp" -scrdir="/scratch/" chk=000162093.chk nprocshared=8 mem=21GB #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 000162093 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 28 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 4 5 6 7 10 11 8 10 9 11 15 16 17 12 18 19 20 21 22 23 24 13 14 25 26 27 28 29 30 31 32 1.8081 1.8073 1.871 1.8294 1.2341 1.2343 1.465 1.3989 1.4646 1.3989 1.094 1.0941 1.0944 1.3367 1.0851 1.0953 1.0956 1.0894 1.0946 1.0926 1.0948 1.51 1.51 1.0855 1.0844 1.0931 1.0952 1.0932 1.0946 1.0932 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 1 8 1 1 9 1 1 1 15 15 16 1 1 12 4 4 4 19 19 20 5 5 5 22 22 23 2 2 4 3 3 5 7 7 25 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 8 10 10 9 11 11 15 16 17 16 17 17 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 13 13 5 14 14 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.2636 107.7268 112.0733 111.6175 108.3504 109.8168 116.0438 121.9808 121.9755 115.8997 122.0504 122.0499 111.137 111.2153 110.5999 107.9614 107.9997 107.7887 125.2613 115.689 119.0497 109.1296 109.4901 114.3117 109.7395 107.3575 106.7223 111.8446 111.2927 108.4271 106.7908 109.6861 108.7506 125.7189 118.5262 115.7547 125.7135 118.5226 115.7638 119.8938 122.9632 117.1427 110.6685 109.0582 110.5356 107.5305 111.3066 107.6196 109.2329 110.0702 110.9783 108.1371 107.6648 110.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 1 10 10 10 1 1 8 8 1 1 1 11 11 11 1 1 9 9 1 1 18 18 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 10 8 10 8 10 9 11 9 11 9 11 15 16 17 15 16 17 15 16 17 12 18 12 18 12 18 19 20 21 19 20 21 2 13 2 13 22 23 24 22 23 24 3 14 3 14 25 26 25 26 27 28 29 27 28 29 30 31 32 30 31 32 -118.8069 61.2013 120.9043 -59.0874 -0.0054 -179.9972 -148.8207 31.168 -31.0382 148.9505 90.0023 -90.009 65.3739 -174.3126 -54.5763 -52.1299 68.1836 -172.0801 -172.3129 -51.9995 67.7369 -90.3033 89.7344 27.8547 -152.1076 150.0026 -29.9597 64.7462 -55.3846 -175.0421 -115.2621 124.6071 4.9496 -0.0107 -179.8547 179.998 0.154 -26.7262 -146.084 94.3451 153.2851 33.9273 -85.6435 0.0224 -179.8623 -179.9897 0.1257 -179.976 0.2392 -0.0149 -179.7997 -119.8103 -1.7159 116.4087 60.0455 178.1399 -63.7355 -9.2955 109.2903 -127.8485 170.5979 -70.8162 52.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 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= 7750 NPrTT= 38022 LenC2= 7365 LenP2D= 23903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00165 0.00249 0.00643 0.00834 0.00859 0.00916 0.01229 0.01442 0.01655 0.01998 0.02174 0.02272 0.02993 0.03556 0.03669 0.04325 0.05971 0.06270 0.06611 0.06767 0.07062 0.07145 0.07253 0.07328 0.07384 0.07455 0.07515 0.07591 0.07953 0.13864 0.14708 0.15272 0.15935 0.15974 0.16000 0.16001 0.16002 0.16006 0.16016 0.16024 0.16042 0.16090 0.16159 0.16202 0.16267 0.16487 0.16593 0.16811 0.17339 0.19694 0.21254 0.22408 0.24043 0.24627 0.24864 0.25006 0.25207 0.25614 0.25837 0.27462 0.29595 0.31540 0.32962 0.34175 0.34213 0.34234 0.34255 0.34263 0.34312 0.34348 0.34395 0.34419 0.34452 0.34459 0.34474 0.34545 0.34840 0.35059 0.35200 0.35388 0.35757 0.37324 0.38103 0.39977 0.46067 0.48924 0.58940 0.82107 0.89279 RFO step: Lambda=-9.56828639D-08. 1 2 3 0.00187146 0.00000304 0.00000000 0.00000238 0.00000019 0.00000019 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 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 3.47220 3.47372 3.58714 3.58233 2.41772 2.42176 2.79728 2.63100 2.79690 2.61994 2.07960 2.09017 2.09032 2.57137 2.08761 2.09009 2.07993 2.08795 2.08056 2.08598 2.08931 2.88065 2.87763 2.07816 2.07011 2.08836 2.07822 2.08962 2.07814 2.08992 2.08791 1.87889 1.93309 1.91840 1.88493 2.00381 1.84475 2.13953 2.01817 2.11095 2.12594 2.01495 2.12130 1.94391 1.94430 1.89851 1.91349 1.88639 1.87496 2.25551 1.97575 2.05110 1.93895 1.90795 1.93885 1.87718 1.91033 1.88885 1.91372 1.93580 1.93579 1.87955 1.87937 1.91788 2.09874 2.11670 2.06774 2.08722 2.11690 2.07906 2.11693 2.10966 2.05655 1.94614 1.88846 1.94305 1.90789 1.87557 1.90225 1.88901 1.94163 1.94723 1.89949 1.90820 1.87769 -1.94808 1.01250 2.27797 -1.04463 0.24594 -3.07667 -1.90640 1.01959 0.18162 3.10760 2.23444 -1.12276 1.03408 -3.10671 -1.04323 -1.01937 1.12303 -3.09668 3.11114 -1.02964 1.03383 -1.26885 1.91816 0.85210 -2.24407 2.92756 -0.16862 1.71495 -0.35398 -2.43725 -1.23624 2.97802 0.89474 0.05315 -3.09089 3.01694 -0.12710 -0.51089 -2.58445 1.56244 2.85936 0.78581 -1.35050 0.10834 -3.03594 3.03495 -0.10933 -3.09615 0.03492 -0.00163 3.12944 -2.14274 -0.04399 2.04593 1.00133 3.10008 -1.09318 -0.07415 2.01189 -2.17432 3.07018 -1.12697 0.97001 -0.00003 0.00003 0.00000 0.00000 -0.00007 -0.00007 0.00002 0.00005 0.00005 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00021 -0.00005 -0.00024 -0.00011 -0.00005 0.00021 0.00019 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00004 0.00005 0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00003 0.00006 -0.00014 -0.00016 -0.00004 -0.00023 0.00031 0.00026 0.00002 0.00026 -0.00044 -0.00015 0.00012 -0.00016 0.00007 -0.00016 0.00021 -0.00009 0.00004 -0.00007 -0.00039 0.00028 0.00009 0.00004 -0.00009 -0.00016 0.00011 0.00015 -0.00005 0.00005 0.00002 0.00004 -0.00006 -0.00003 -0.00002 0.00011 -0.00003 -0.00008 0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00005 0.00009 0.00003 -0.00001 -0.00008 -0.00002 -0.00002 -0.00002 0.00018 -0.00012 0.00018 -0.00017 -0.00005 0.00122 0.00026 0.00168 0.00072 0.00148 0.00053 0.00127 0.00025 0.00087 -0.00015 0.00121 0.00020 -0.00159 -0.00176 -0.00181 -0.00118 -0.00135 -0.00141 -0.00156 -0.00174 -0.00179 -0.00276 -0.00239 -0.00275 -0.00239 -0.00269 -0.00233 0.00073 0.00062 0.00084 0.00167 0.00156 0.00178 -0.00045 -0.00060 -0.00134 -0.00149 -0.00013 -0.00011 -0.00011 0.00091 0.00094 0.00093 0.00046 0.00059 -0.00055 -0.00042 0.00030 0.00053 -0.00008 0.00016 0.00036 0.00033 0.00032 0.00051 0.00049 0.00047 0.00241 0.00273 0.00271 0.00227 0.00259 0.00257 -0.00005 0.00004 0.00004 0.00008 -0.00002 -0.00001 0.00001 0.00000 0.00009 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00012 0.00002 -0.00012 -0.00006 0.00001 0.00003 -0.00017 0.00013 0.00009 -0.00008 0.00002 0.00001 -0.00014 0.00003 0.00008 -0.00006 0.00012 -0.00003 0.00005 0.00002 -0.00006 -0.00012 0.00004 0.00014 -0.00006 -0.00004 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00006 0.00001 0.00006 -0.00003 0.00003 0.00001 0.00001 -0.00007 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-0.00012 0.00029 -0.00015 0.00016 -0.00010 -0.00034 0.00030 0.00004 -0.00007 -0.00005 -0.00002 0.00005 0.00011 -0.00001 0.00002 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00014 0.00000 -0.00014 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00010 -0.00004 -0.00006 -0.00005 0.00000 0.00004 0.00000 0.00029 -0.00027 0.00022 -0.00017 -0.00007 0.00098 0.00038 0.00143 0.00083 0.00126 0.00066 0.00119 -0.00011 0.00084 -0.00046 0.00119 -0.00010 -0.00268 -0.00300 -0.00302 -0.00239 -0.00272 -0.00274 -0.00278 -0.00310 -0.00312 -0.00368 -0.00352 -0.00361 -0.00344 -0.00359 -0.00342 0.00118 0.00120 0.00125 0.00173 0.00175 0.00181 -0.00054 -0.00062 -0.00110 -0.00119 -0.00049 -0.00047 -0.00051 0.00084 0.00087 0.00083 0.00045 0.00068 -0.00085 -0.00062 0.00016 0.00081 -0.00001 0.00064 0.00063 0.00061 0.00060 0.00072 0.00069 0.00068 0.00344 0.00388 0.00381 0.00321 0.00365 0.00358 3.47206 3.47397 3.58713 3.58217 2.41759 2.42170 2.79750 2.63119 2.79698 2.62000 2.07960 2.09022 2.09031 2.57141 2.08757 2.09004 2.07994 2.08798 2.08054 2.08600 2.08930 2.88068 2.87768 2.07817 2.07012 2.08836 2.07824 2.08962 2.07815 2.08988 2.08798 1.87887 1.93294 1.91824 1.88464 2.00413 1.84504 2.13939 2.01857 2.11060 2.12570 2.01509 2.12115 1.94384 1.94418 1.89880 1.91334 1.88655 1.87486 2.25517 1.97605 2.05113 1.93888 1.90790 1.93883 1.87723 1.91044 1.88884 1.91374 1.93584 1.93580 1.87951 1.87935 1.91789 2.09887 2.11670 2.06761 2.08722 2.11691 2.07905 2.11694 2.10970 2.05650 1.94624 1.88841 1.94300 1.90784 1.87558 1.90229 1.88901 1.94193 1.94697 1.89971 1.90804 1.87762 -1.94710 1.01288 2.27940 -1.04380 0.24720 -3.07600 -1.90521 1.01948 0.18245 3.10715 2.23563 -1.12286 1.03140 -3.10971 -1.04626 -1.02176 1.12031 -3.09942 3.10837 -1.03275 1.03071 -1.27254 1.91464 0.84849 -2.24751 2.92397 -0.17204 1.71613 -0.35278 -2.43600 -1.23451 2.97977 0.89655 0.05262 -3.09151 3.01584 -0.12829 -0.51138 -2.58491 1.56193 2.86021 0.78667 -1.34967 0.10879 -3.03527 3.03410 -0.10996 -3.09598 0.03573 -0.00163 3.13008 -2.14211 -0.04338 2.04653 1.00205 3.10077 -1.09250 -0.07071 2.01576 -2.17052 3.07339 -1.12332 0.97359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.008798 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.291411e-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 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 4 5 6 7 10 11 8 10 9 11 15 16 17 12 18 19 20 21 22 23 24 13 14 25 26 27 28 29 30 31 32 1.8374 1.8382 1.8982 1.8957 1.2794 1.2815 1.4803 1.3923 1.4801 1.3864 1.1005 1.1061 1.1062 1.3607 1.1047 1.106 1.1006 1.1049 1.101 1.1039 1.1056 1.5244 1.5228 1.0997 1.0955 1.1051 1.0997 1.1058 1.0997 1.1059 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 1 1 8 1 1 9 1 1 1 15 15 16 1 1 12 4 4 4 19 19 20 5 5 5 22 22 23 2 2 4 3 3 5 7 7 25 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 8 10 10 9 11 11 15 16 17 16 17 17 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 13 13 5 14 14 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.6527 110.7579 109.9162 107.9985 114.81 105.6966 122.586 115.6324 120.9487 121.8075 115.4484 121.5418 111.3778 111.4001 108.7766 109.6348 108.0822 107.4274 129.2314 113.202 117.5191 111.0938 109.3177 111.088 107.5546 109.454 108.2232 109.6479 110.9134 110.9125 107.6904 107.6801 109.8865 120.2488 121.278 118.473 119.5888 121.2897 119.1213 121.291 120.8749 117.8314 111.5056 108.2005 111.3288 109.3138 107.4625 108.9908 108.2325 111.2473 111.5683 108.8328 109.332 107.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 1 10 10 10 1 1 8 8 1 1 1 11 11 11 1 1 9 9 1 1 18 18 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 8 10 8 10 8 10 9 11 9 11 9 11 15 16 17 15 16 17 15 16 17 12 18 12 18 12 18 19 20 21 19 20 21 2 13 2 13 22 23 24 22 23 24 3 14 3 14 25 26 25 26 27 28 29 27 28 29 30 31 32 30 31 -111.6169 58.0119 130.5181 -59.8531 14.0912 -176.2799 -109.2284 58.4181 10.4059 178.0524 128.0241 -64.3294 59.2482 -178.0014 -59.7728 -58.4055 64.3449 -177.4266 178.2554 -58.9942 59.2343 -72.6999 109.9023 48.8219 -128.5759 167.7367 -9.6611 98.2593 -20.2814 -139.6444 -70.8316 170.6278 51.2648 3.0454 -177.0951 172.8581 -7.2824 -29.2719 -148.078 89.5209 163.8294 45.0233 -77.3778 6.2074 -173.9468 173.8897 -6.2644 -177.3962 2.0007 -0.0932 179.3038 -122.77 -2.5205 117.2233 57.3721 177.6215 -62.6347 -4.2485 115.2725 -124.5795 175.9083 -64.5706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.1939999999999 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122662 0.000000 3.123720 3.646194 0.000000 1.808082 2.344357 2.895375 0.000000 1.807314 3.372977 2.344392 2.911200 0.000000 1.871039 3.370367 4.803038 2.971538 3.042821 0.000000 1.829415 4.884018 3.937417 3.016945 2.948727 3.027931 0.000000 2.782349 3.663507 3.419928 1.465021 3.978278 4.055232 3.161596 0.000000 2.779168 4.207156 3.663826 4.184666 1.464586 3.266643 3.726857 5.330667 0.000000 2.811677 1.234135 3.267074 1.398944 3.454431 3.483926 4.333646 2.504788 4.594703 0.000000 2.811895 3.624968 1.234255 3.226238 1.398930 4.296100 3.767112 4.082021 2.505294 3.588721 0.000000 2.820843 5.745711 3.864692 3.844528 3.297390 4.252714 1.336734 3.765295 4.068178 5.156431 3.763077 0.000000 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0.000000 2.947371 4.315242 4.316551 2.101818 4.463690 3.930134 2.906958 1.095590 5.682862 3.237142 4.822550 3.665469 3.625939 6.329216 4.584666 4.719504 3.610064 2.956505 1.791821 0.000000 3.764078 3.896751 3.976246 2.155776 4.860609 4.877390 4.245153 1.089444 6.237271 2.663085 4.800239 4.803780 2.365873 6.229227 5.212118 5.831586 4.688689 4.565956 1.760281 1.753303 0.000000 2.794155 4.740492 4.440481 4.469922 2.129816 2.901792 3.413351 5.534841 1.094578 5.054493 3.380006 3.873228 6.546321 3.853806 3.165875 2.451239 3.930227 3.998753 5.549231 5.677680 6.515259 0.000000 3.667891 5.089989 3.899950 5.022199 2.121586 4.329235 4.326830 6.059717 1.092650 5.453017 2.686724 4.351576 6.842328 2.486953 4.398031 4.121881 5.391742 5.174438 5.840911 6.461653 6.968651 1.755840 0.000000 3.276945 3.863130 4.099159 4.441933 2.087422 3.362779 4.555931 5.754015 1.094817 4.529890 2.969095 5.054438 5.971746 3.132303 3.045112 3.328471 4.447608 5.265643 5.848067 6.162849 6.558452 1.790000 1.778082 0.000000 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74952 1.22058 0.89645 1.08403 0.82152 0.16405 1.97207 1.97395 1.97700 0.01225 0.01104 0.00888 0.39852 0.42476 0.47448 0.09786 0.04905 0.10893 1.13244 0.85926 0.96721 0.85251 1.24648 1.10267 1.05843 0.42278 0.34950 0.28376 1.13244 0.85925 0.96715 0.85418 1.09182 1.24190 1.07386 0.32075 0.42661 0.29526 1.15924 0.83112 0.80590 0.79774 1.02759 1.03138 1.01887 0.32817 0.27087 0.25221 1.15923 0.83111 0.80386 0.79966 1.04891 1.04572 0.98628 0.33881 0.33565 0.19333 1.17409 0.81438 0.70598 0.82719 0.91641 0.93133 0.94348 0.21221 0.26055 0.27022 1.17435 0.81403 0.74203 0.62274 0.83734 0.95473 0.86306 0.17838 0.20536 0.11623 1.17422 0.81439 0.73416 0.70363 0.96239 0.89935 0.84373 0.21228 0.15759 0.13144 1.17422 0.81439 0.73461 0.70319 0.88517 0.95758 0.86195 0.15085 0.19869 0.13510 1.17455 0.81419 0.79676 0.20187 0.86045 0.79494 0.83049 0.05764 0.09189 0.06700 1.17455 0.81419 0.79536 0.20615 0.82580 0.84321 0.81921 0.08151 0.08646 0.07443 1.17448 0.81413 0.76343 0.58920 0.81104 0.95751 0.83389 0.18154 0.21893 0.15770 1.17416 0.81425 0.72712 0.70948 0.89016 0.93437 0.93168 0.17750 0.24604 0.22514 1.17416 0.81425 0.72744 0.70668 0.91226 0.89789 0.94640 0.19422 0.19983 0.23718 0.50185 0.20676 0.50787 0.26078 0.50551 0.24433 0.51716 0.24868 0.51315 0.22107 0.51878 0.26329 0.51831 0.22271 0.51798 0.25809 0.51750 0.23832 0.51470 0.23274 0.51855 0.25946 0.51748 0.23463 0.51039 0.23943 0.50956 0.22838 0.51212 0.26252 0.50885 0.22554 0.51136 0.26071 0.51241 0.24444 2.4138 -3.5841 -0.1987 4.3257 -82.7292 -88.6820 -95.5447 5.8928 -6.6064 -0.6495 6.2561 0.3033 -6.5594 5.8928 -6.6064 -0.6495 -10.8005 13.3728 9.9325 8.8934 10.2619 19.7477 7.8153 -3.7189 8.4103 -9.8700 -1786.6058 -1255.9737 -890.7768 0.5310 15.2163 -12.2549 -13.8709 11.6877 -26.7834 -516.0567 -445.4444 -371.3731 -2.0934 16.0164 -2.6180 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 0 196.1939999999999 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885706 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5.118211 5.808744 4.603065 4.732912 1.805022 1.786848 0.000000 2.938871 3.475970 4.422961 4.281487 2.120977 2.651659 4.295707 5.635777 1.100985 4.320130 3.384951 5.232147 5.780575 3.955715 2.470160 2.475091 3.751415 4.646024 6.001071 5.824133 6.411907 0.000000 3.784213 4.287587 3.987839 4.978138 2.139021 4.211626 4.951086 6.157635 1.103852 5.019746 2.737447 5.498085 6.350942 2.637345 4.118814 4.059122 5.310043 5.559836 6.213384 6.376096 7.072028 1.780244 0.000000 3.400854 2.712289 4.080104 4.063390 2.140355 3.670905 5.082413 5.403113 1.105614 3.672502 2.947746 5.854310 4.905439 3.160103 3.199431 3.939589 4.702745 5.696336 5.529357 5.885533 6.137297 1.781551 1.808632 0.000000 3.949478 6.714862 4.055737 4.795896 4.776807 5.132390 2.148329 4.517066 6.050783 6.153417 4.757596 1.099716 7.184615 6.012954 6.139812 5.150386 5.192633 2.442642 4.791680 3.561155 5.342419 6.123153 6.401728 6.881659 0.000000 3.166427 5.587922 2.241295 3.759971 3.547833 4.852382 2.140419 3.523551 4.967726 5.002318 3.144212 1.095454 5.976306 4.372487 5.654193 5.082933 5.181982 3.099504 3.469204 2.887041 4.544419 5.346876 5.302764 5.668291 1.879964 0.000000 4.532267 3.193338 4.466884 2.814785 4.938758 5.612835 5.734667 2.770638 5.741661 2.186350 4.807230 6.145415 1.105114 5.646051 5.439442 6.631613 5.786318 6.490312 2.540902 3.865984 2.649373 6.284979 6.594396 5.300027 7.111348 5.747620 0.000000 4.878136 2.533035 5.492263 3.399035 5.212831 5.400441 6.435135 3.964998 5.588863 2.140189 5.445124 7.141811 1.099749 6.172201 4.894936 6.437470 5.594603 7.042448 4.073816 5.028924 3.766692 5.978184 6.520677 4.904262 8.153369 6.894057 1.798515 0.000000 4.582768 3.162191 5.488338 2.847748 5.490716 5.150188 5.760128 2.940405 6.191261 2.184639 5.759192 6.442389 1.105778 6.815502 4.931280 6.249994 5.027109 6.248712 3.334930 3.918389 2.338008 6.443273 7.198440 5.778954 7.332166 6.340831 1.782534 1.795454 0.000000 4.864897 5.389102 2.534180 5.170633 3.397209 6.396652 5.564550 5.592215 3.981936 5.388380 2.139177 5.324349 6.160853 1.099704 6.522878 6.646138 7.270595 6.602120 4.984427 5.879722 6.577572 5.027919 3.727693 4.172767 6.210794 4.455880 5.749466 6.514473 7.112545 0.000000 4.607585 5.420071 3.151089 5.486300 2.865009 5.778219 5.322952 6.230374 2.983058 5.735235 2.182330 5.294581 6.827750 1.105939 5.906974 5.756923 6.776130 6.202751 5.906206 6.393009 7.262940 3.914230 2.338367 3.464912 6.138731 4.691924 6.684418 7.132224 7.753628 1.793782 0.000000 4.510501 4.341194 3.203745 4.883312 2.809751 5.647752 5.726711 5.725612 2.780656 4.732418 2.185540 5.909673 5.618059 1.104873 5.504367 5.908839 6.626554 6.652883 5.342530 6.188783 6.623398 3.877359 2.566337 2.654574 6.909291 5.271335 5.474491 5.734575 6.646233 1.798484 1.783853 0.000000 0.6539838 0.5476242 0.4790951 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 7750 NPrTT= 38022 LenC2= 7355 LenP2D= 23763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -901.795547612182 -901.686260087660 0.109287524523 -902.053309669245 -0.367049581585 -902.105684885942 -0.052375216697 -902.250069374010 -0.144384488068 -902.264406162886 -0.014336788876 -902.265322508403 -0.000916345517 -902.265727997121 -0.000405488717 -902.265743899053 -0.000015901933 -902.265747376477 -0.000003477424 -902.265729705562 0.000017670915 -902.265730189306 -0.000000483744 -902.265730008955 0.000000180351 -902.265730338055 -0.000000329100 -902.265730351836 -0.000000013781 -902.265730352627 -0.000000000791 -902.265730352718 -0.000000000090 -902.265730352763 -0.000000000045 -902.265730352774 -0.000000000011 -902.265730353 19 8.991123596534e+02 -4.338049003302e+03 1.427571869122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.49676239e-01 -1.41010207e+00 -7.81828611e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016351145 0.025872498 -0.007535072 0.026111244 0.019554083 -0.044564034 -0.034202924 -0.016496115 0.036130753 -0.005661951 -0.001723529 -0.010567960 -0.003654782 -0.010388224 0.010724559 0.005273304 0.002495341 -0.005828689 -0.010332563 -0.007130592 -0.004126556 0.003027284 -0.002241470 0.005439458 0.000811930 0.008869756 0.000155654 -0.013696529 -0.020848587 0.037992051 0.027840058 0.011479833 -0.031848801 0.011349719 -0.004386742 0.011278886 -0.007417160 0.005310424 0.001605916 0.001400330 0.008432698 -0.001382299 -0.003267900 0.005028403 -0.001468209 0.005541582 -0.004080158 -0.004650040 -0.004757287 -0.004682338 0.001141205 -0.001066432 -0.011835548 -0.001717051 0.003819991 -0.001220916 0.006284906 0.000986690 -0.008282427 0.002007843 -0.005290756 0.004213270 -0.000965463 -0.000762607 -0.005464180 -0.002255588 0.005838701 0.002295550 0.000990303 0.001572709 0.003181087 -0.010086161 0.006116681 -0.005350998 0.005906191 0.002073030 0.007599886 0.002727471 -0.001714598 -0.001270516 0.008216730 0.000600120 0.002711852 -0.003704912 -0.005950248 -0.005456653 0.004641486 -0.002213398 0.000119720 0.003870582 0.009304229 0.000325379 -0.001608866 0.004672676 0.003369209 -0.006804292 0.044564034 0.011710565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.293086468105 -902.293102921381 -0.000016453276 -902.293102629139 0.000000292242 -902.293103008176 -0.000000379037 -902.293103025946 -0.000000017770 -902.293103031808 -0.000000005862 -902.293103032453 -0.000000000645 -902.293103032428 0.000000000025 -902.293103032472 -0.000000000044 -902.293103032 9 8.982479235130e+02 -4.324666944059e+03 1.421470357601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.487189 -18.726520 -18.723155 -14.009532 -14.007260 -9.994449 -9.991803 -9.921185 -9.917134 -9.899902 -9.897330 -9.894881 -9.892909 -9.872427 -5.103660 -3.515512 -3.514334 -3.512807 -0.936200 -0.931434 -0.821629 -0.815220 -0.684848 -0.666702 -0.662602 -0.632065 -0.629026 -0.618925 -0.529396 -0.500659 -0.485102 -0.438438 -0.430886 -0.420695 -0.416259 -0.410629 -0.403099 -0.398804 -0.382998 -0.369019 -0.363930 -0.359087 -0.357527 -0.347880 -0.345014 -0.339442 -0.331810 -0.325398 -0.313584 -0.311064 -0.302174 -0.290441 -0.273213 -0.243001 -0.212584 -0.204700 -0.194995 -0.192008 -0.052666 -0.026436 -0.017250 0.055717 0.063476 0.079846 0.081836 0.088774 0.103068 0.107275 0.114142 0.119326 0.124554 0.131830 0.137337 0.143381 0.147287 0.152870 0.157685 0.161908 0.167023 0.175459 0.180039 0.186595 0.193765 0.206089 0.207525 0.216403 0.224871 0.228763 0.237466 0.256014 0.259809 0.263574 0.273798 0.280000 0.284409 0.289150 0.293740 0.303744 0.310352 0.318795 0.321633 0.329179 0.332249 0.352669 0.358179 0.381010 0.386890 0.405497 0.407077 0.424739 0.432956 0.437972 0.454233 0.467262 0.484906 0.495112 0.507121 0.513694 0.542524 0.552200 0.586899 0.596640 0.623612 0.655971 0.675772 0.692827 0.704843 0.735894 0.755968 0.777386 0.800447 0.810977 0.845224 0.860174 0.874079 0.879400 0.916787 0.921466 0.934605 0.954286 0.964542 0.990509 1.022554 1.024889 1.037162 1.074457 1.080281 1.100354 1.102628 1.112496 1.127707 1.137345 1.144051 1.158831 1.172086 1.183484 1.190367 1.247036 1.259487 1.288211 1.308493 1.334633 1.385720 1.502998 1.687797 1.742549 4.980529 5.068344 5.124552 5.645088 22.397412 22.425889 22.462740 22.558710 22.564036 22.619178 22.624876 22.632638 22.689687 31.482854 31.544099 41.565848 41.586942 142.990645 92.156334 29.117622 29.117694 22.046843 22.047103 15.958805 15.958986 15.957793 15.957914 15.956132 15.955025 15.954982 15.955677 15.954921 13.063160 12.099043 12.097661 12.099054 2.438372 2.487105 2.093496 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-0.03625 -0.42271 0.21087 -0.40841 -0.38606 0.24180 0.16473 0.03820 -0.19840 0.31845 -0.10178 -0.02586 -0.04435 0.00601 -0.17879 -0.79341 0.11085 -0.17153 -0.61531 0.18497 -0.12077 0.55695 0.68465 -0.37850 -0.81422 0.34793 -0.35891 -1.07236 0.17533 0.06043 0.75774 -0.10959 0.86294 -0.48737 -0.10967 1.03855 0.78481 -0.54919 0.36035 0.50415 0.42471 -0.08500 0.01855 -0.42984 0.36344 -0.45175 0.16598 0.13078 -0.10037 -0.06355 0.12328 -0.01624 -0.13889 -0.06419 -0.07320 -0.01960 -0.02159 0.00939 -0.01846 -0.10444 -0.04959 0.00127 -0.01092 0.00060 0.00770 0.01253 -0.02383 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74953 1.22058 0.89657 1.08431 0.82224 0.18706 1.97073 1.97286 1.97620 0.01319 0.01153 0.00938 0.37710 0.41593 0.46587 0.09182 0.06179 0.10655 1.13249 0.85923 0.96559 0.87982 1.21298 1.13452 1.03502 0.41265 0.40817 0.28263 1.13249 0.85924 0.96404 0.88564 1.08490 1.18832 1.11068 0.39892 0.39637 0.31363 1.15931 0.83105 0.81040 0.80715 1.02875 1.04434 0.98102 0.34239 0.29959 0.21671 1.15930 0.83104 0.81145 0.80705 1.09734 1.02614 0.93254 0.43012 0.33545 0.07901 1.17414 0.81439 0.70288 0.84123 0.90943 0.92351 0.93270 0.23860 0.27196 0.28348 1.17445 0.81411 0.73759 0.65154 0.78819 0.91349 0.90119 0.23723 0.22833 0.06766 1.17426 0.81439 0.73379 0.70487 0.93902 0.94397 0.80011 0.16910 0.21648 0.10824 1.17426 0.81439 0.73344 0.71908 0.94833 0.92099 0.81593 0.18970 0.19424 0.10954 1.17461 0.81417 0.79557 0.23347 0.85508 0.78305 0.81915 0.04350 0.10231 0.06358 1.17461 0.81415 0.79596 0.23002 0.76277 0.85795 0.83815 0.11794 0.04405 0.04057 1.17453 0.81413 0.76283 0.62227 0.73546 0.94375 0.89954 0.20891 0.19585 0.15035 1.17419 0.81429 0.72583 0.71734 0.87915 0.92606 0.93168 0.16637 0.23123 0.20666 1.17419 0.81430 0.72605 0.71515 0.90950 0.87784 0.95082 0.19110 0.16784 0.25015 0.50030 0.20848 0.50266 0.26102 0.50224 0.25247 0.51021 0.28233 0.50950 0.23996 0.51089 0.24262 0.51351 0.26985 0.51472 0.24326 0.51354 0.26468 0.50783 0.22579 0.51343 0.27984 0.50590 0.21856 0.50593 0.25549 0.50632 0.23630 0.50534 0.26308 0.50627 0.23519 0.50496 0.26105 0.50600 0.25148 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 Si O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.566757 -0.323108 -0.334240 -0.520691 -0.509442 -1.092327 -0.513780 -0.604245 -0.619901 0.315507 0.323835 -0.507626 -0.772808 -0.776941 0.291224 0.236326 0.245291 0.207463 0.250542 0.246487 0.216646 0.242020 0.221780 0.266381 0.206725 0.275540 0.238576 0.257379 0.231577 0.258540 0.233991 0.242523 0.00000 1.38552623e-01 -3.00698680e-01 -5.31114918e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3522 -0.7643 -0.1350 0.8523 -85.0112 -85.6321 -96.4993 4.4119 -8.8386 0.6545 4.0363 3.4155 -7.4518 4.4119 -8.8386 0.6545 -46.1466 47.3410 11.7842 3.8238 27.0497 11.6417 -3.3547 8.6084 10.3546 -8.0510 -1649.8552 -1290.4928 -1054.5329 17.5148 -41.5054 -26.1061 45.3878 -58.4584 37.7492 -485.5529 -462.1973 -386.8153 11.0044 3.3178 -5.1350 0 -902.293103 8.966E-9 2.641E-5 3.0009011,2.5393133,-5.5402144,3.2801562,-6.571294,0.4865963 C01 [X(C9H18N2O2Si1)] 0.1385526 -0.3006987 -0.0531115 @ -0.000053969 -0.000014971 0.000028683 -0.000026068 -0.000028954 0.000056831 0.000008156 0.000030749 -0.000060289 0.000067813 -0.000016889 -0.000028121 0.000057458 -0.000071238 0.000026921 -0.000064823 0.000011127 0.000024953 -0.000009700 -0.000000568 -0.000045371 0.000000642 -0.000012893 0.000005700 -0.000018407 0.000058595 -0.000039936 -0.000002501 0.000070262 -0.000078554 -0.000019567 -0.000020363 0.000085015 0.000021498 0.000008720 0.000008075 -0.000008530 -0.000004916 0.000026194 0.000021466 0.000026486 -0.000012347 -0.000004800 0.000003390 -0.000003581 0.000023490 0.000020203 -0.000016494 0.000025402 -0.000016110 -0.000016709 -0.000014602 -0.000015877 0.000019979 -0.000004500 0.000003204 0.000002359 0.000006682 -0.000002784 0.000003437 -0.000006386 -0.000004699 0.000005918 0.000002765 -0.000002329 -0.000001834 0.000005195 -0.000006577 0.000000898 -0.000004904 -0.000009553 0.000002920 0.000004083 -0.000006801 -0.000001593 -0.000003098 0.000004227 0.000001481 0.000000463 0.000001789 0.000002999 0.000000813 0.000007628 -0.000003780 0.000000187 -0.000004093 0.000000954 -0.000001222 -0.000003235 0.000010169 -0.000000798 -0.000007353 -0.000011435 -0.000002239 0.000003822 0.000006558 196.1939999999999 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000162093 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N2O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.1939999999999 0 1 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12294.inp" -scrdir="/scratch/" chk=000162093-Freq.chk nprocshared=8 mem=21GB #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 000162093 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 28 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000308 0.000065 0.122874 0.030606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.6555754305 184 420 184 58 58 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 0 196.1939999999999 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885705 0.000000 2.865331 4.260953 0.000000 1.837407 2.317309 3.103119 0.000000 1.838214 3.083542 2.306317 2.967079 0.000000 1.898233 3.153436 4.703854 3.074357 3.023026 0.000000 1.895689 4.729012 3.273427 3.056590 3.145963 3.023905 0.000000 2.914934 3.666939 3.318534 1.480256 4.052509 4.303693 3.343796 0.000000 2.904742 3.248817 3.664946 4.022675 1.480054 3.262747 4.343156 5.303728 0.000000 2.743679 1.279402 3.852175 1.392267 3.361127 3.489385 4.328670 2.499859 4.010688 0.000000 2.737036 3.813032 1.281541 3.359149 1.386413 4.297377 3.618124 4.052930 2.501909 3.807098 0.000000 2.950928 5.667013 3.055867 3.801505 3.744757 4.348174 1.360710 3.668807 5.079715 5.128609 3.734078 0.000000 4.179033 2.446576 4.784154 2.507140 4.752475 4.922532 5.561055 2.885878 5.394946 1.524374 4.933856 6.205402 0.000000 4.174607 4.693250 2.447096 4.722566 2.509156 5.524902 5.071361 5.409161 2.906002 4.889492 1.522777 5.069019 5.861760 0.000000 2.517389 2.578152 5.112291 3.302659 3.232823 1.100474 4.003505 4.690631 3.098992 3.254812 4.540344 5.283306 4.630117 5.599653 0.000000 2.521679 4.076890 5.117014 4.033540 3.285387 1.106071 3.221381 5.201385 3.311316 4.515219 4.598922 4.488829 5.984394 5.715602 1.803455 0.000000 2.485674 3.682646 5.342791 3.267869 3.971975 1.106150 3.182633 4.276759 4.352946 3.777609 5.143578 4.536237 5.041066 6.468900 1.786129 1.783204 0.000000 2.542471 5.273559 4.369259 3.735281 3.943584 2.967007 1.104717 4.052131 4.932223 4.948905 4.615076 2.112113 6.187571 6.039904 4.051051 2.987073 2.853097 0.000000 3.485023 4.044924 2.909743 2.143107 4.177732 5.096297 3.907739 1.106029 5.476294 2.900330 3.812505 3.928261 3.053928 4.999739 5.426513 5.942428 5.226953 4.779212 0.000000 2.913775 4.433314 3.404943 2.116722 4.238542 4.315140 2.679548 1.100649 5.585348 3.392257 4.259161 2.849314 3.955946 5.701279 4.935542 5.071114 4.190164 3.320535 1.780188 0.000000 3.756835 4.014945 4.396241 2.142170 5.007678 4.828325 4.201749 1.104898 6.151218 2.770534 5.089503 4.597424 2.680768 6.404484 5.118212 5.808744 4.603065 4.732912 1.805022 1.786848 0.000000 2.938871 3.475969 4.422962 4.281487 2.120978 2.651658 4.295707 5.635777 1.100985 4.320130 3.384951 5.232147 5.780575 3.955715 2.470159 2.475090 3.751415 4.646024 6.001071 5.824132 6.411906 0.000000 3.784214 4.287586 3.987840 4.978139 2.139022 4.211626 4.951087 6.157635 1.103853 5.019747 2.737447 5.498085 6.350943 2.637345 4.118814 4.059123 5.310043 5.559837 6.213384 6.376096 7.072028 1.780245 0.000000 3.400854 2.712289 4.080105 4.063390 2.140355 3.670905 5.082413 5.403113 1.105614 3.672502 2.947746 5.854310 4.905439 3.160103 3.199431 3.939588 4.702745 5.696336 5.529357 5.885533 6.137297 1.781551 1.808632 0.000000 3.949478 6.714862 4.055736 4.795896 4.776807 5.132390 2.148329 4.517066 6.050783 6.153418 4.757596 1.099716 7.184615 6.012954 6.139812 5.150386 5.192633 2.442642 4.791681 3.561155 5.342420 6.123153 6.401729 6.881659 0.000000 3.166427 5.587921 2.241295 3.759972 3.547833 4.852382 2.140419 3.523551 4.967726 5.002319 3.144213 1.095454 5.976306 4.372487 5.654193 5.082934 5.181981 3.099504 3.469204 2.887040 4.544419 5.346876 5.302765 5.668291 1.879964 0.000000 4.532267 3.193338 4.466884 2.814785 4.938758 5.612835 5.734667 2.770638 5.741660 2.186349 4.807230 6.145416 1.105114 5.646051 5.439442 6.631613 5.786318 6.490312 2.540903 3.865984 2.649373 6.284979 6.594396 5.300027 7.111349 5.747621 0.000000 4.878136 2.533034 5.492263 3.399035 5.212830 5.400440 6.435134 3.964997 5.588862 2.140188 5.445124 7.141811 1.099748 6.172201 4.894936 6.437469 5.594602 7.042448 4.073816 5.028924 3.766692 5.978184 6.520676 4.904262 8.153369 6.894056 1.798514 0.000000 4.582768 3.162191 5.488338 2.847748 5.490715 5.150188 5.760128 2.940405 6.191260 2.184638 5.759192 6.442389 1.105778 6.815502 4.931280 6.249993 5.027108 6.248713 3.334930 3.918390 2.338008 6.443272 7.198440 5.778954 7.332166 6.340831 1.782534 1.795453 0.000000 4.864897 5.389101 2.534181 5.170633 3.397209 6.396652 5.564550 5.592215 3.981936 5.388381 2.139177 5.324349 6.160853 1.099704 6.522878 6.646138 7.270595 6.602120 4.984427 5.879722 6.577572 5.027920 3.727693 4.172767 6.210794 4.455880 5.749466 6.514473 7.112545 0.000000 4.607586 5.420071 3.151090 5.486300 2.865009 5.778219 5.322952 6.230374 2.983059 5.735236 2.182330 5.294581 6.827751 1.105939 5.906974 5.756923 6.776130 6.202752 5.906206 6.393008 7.262940 3.914231 2.338367 3.464912 6.138731 4.691924 6.684418 7.132224 7.753628 1.793781 0.000000 4.510501 4.341194 3.203745 4.883313 2.809750 5.647752 5.726710 5.725612 2.780656 4.732418 2.185540 5.909672 5.618060 1.104873 5.504367 5.908838 6.626553 6.652883 5.342530 6.188782 6.623398 3.877359 2.566336 2.654574 6.909291 5.271335 5.474491 5.734575 6.646233 1.798484 1.783853 0.000000 C9H18N2O2Si 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 0 196.1939999999999 AuxInfo=1/0/N:12,13,14,8,9,6,7,10,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:32SiO1O1NNCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s4;s5;s2s4;s3s5;s7;s10;s11;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6539839 0.5476242 0.4790951 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= 7750 NPrTT= 38022 LenC2= 7355 LenP2D= 23763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -901.841835350065 -901.726086733285 0.115748616779 -902.084534008589 -0.358447275304 -902.164281661580 -0.079747652991 -902.282323115680 -0.118041454100 -902.291565045559 -0.009241929879 -902.292491191381 -0.000926145822 -902.292869209753 -0.000378018372 -902.292891121759 -0.000021912006 -902.293099631634 -0.000208509875 -902.293097781560 0.000001850074 -902.293100475201 -0.000002693642 -902.293100456566 0.000000018635 -902.293100537865 -0.000000081299 -902.293100547669 -0.000000009804 -902.293100547762 -0.000000000093 -902.293100547897 -0.000000000136 -902.293100547899 -0.000000000001 -902.293100548 18 8.982480245753e+02 -4.324667479817e+03 1.421470779263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 2818572288 MDV= 2673600513 LenX= 2673600513 LenY= 2673566216 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.38D-15 1.01D-09 XBig12= 1.82D+02 3.94D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 5.70D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 9.30D-02 3.13D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 2.70D-05 4.42D-04. 51 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 1.66D-09 6.55D-06. 5 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 1.86D-13 4.88D-08. 1 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 1.41D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.60D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.635 3.838 141.882 -3.762 -8.933 136.683 194.917 8.068 242.843 -13.774 -48.813 261.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.600S Mon Sep 4 13:15:14 2017 -65.48718 -18.72652 -18.72315 -14.00952 -14.00725 -9.99443 -9.99179 -9.92118 -9.91713 -9.89991 -9.89733 -9.89488 -9.89292 -9.87242 -5.10365 -3.51551 -3.51433 -3.51280 -0.93619 -0.93143 -0.82162 -0.81521 -0.68485 -0.66670 -0.66260 -0.63206 -0.62902 -0.61892 -0.52940 -0.50066 -0.48510 -0.43844 -0.43088 -0.42069 -0.41626 -0.41062 -0.40309 -0.39880 -0.38300 -0.36902 -0.36393 -0.35909 -0.35752 -0.34788 -0.34501 -0.33944 -0.33181 -0.32540 -0.31358 -0.31106 -0.30217 -0.29044 -0.27322 -0.24301 -0.21258 -0.20469 -0.19499 -0.19200 -0.05267 -0.02643 -0.01725 0.05570 0.06348 0.07986 0.08185 0.08879 0.10307 0.10728 0.11414 0.11933 0.12456 0.13183 0.13733 0.14340 0.14729 0.15290 0.15770 0.16191 0.16703 0.17547 0.18004 0.18660 0.19377 0.20609 0.20753 0.21641 0.22489 0.22876 0.23750 0.25604 0.25982 0.26359 0.27381 0.28001 0.28442 0.28915 0.29376 0.30377 0.31036 0.31887 0.32169 0.32919 0.33227 0.35268 0.35824 0.38100 0.38694 0.40552 0.40709 0.42478 0.43296 0.43799 0.45424 0.46726 0.48493 0.49514 0.50714 0.51370 0.54253 0.55224 0.58690 0.59666 0.62364 0.65602 0.67575 0.69282 0.70482 0.73588 0.75598 0.77740 0.80043 0.81099 0.84522 0.86015 0.87408 0.87941 0.91677 0.92146 0.93461 0.95429 0.96455 0.99049 1.02256 1.02488 1.03716 1.07446 1.08028 1.10036 1.10264 1.11250 1.12771 1.13735 1.14405 1.15884 1.17209 1.18349 1.19037 1.24703 1.25948 1.28821 1.30848 1.33467 1.38573 1.50304 1.68784 1.74254 4.98053 5.06835 5.12455 5.64510 22.39742 22.42590 22.46274 22.55871 22.56405 22.61919 22.62488 22.63264 22.68968 31.48287 31.54411 41.56585 41.58694 142.99065 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 Si O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.566632 -0.323157 -0.334285 -0.520740 -0.509682 -1.092467 -0.513727 -0.604212 -0.619784 0.315646 0.324235 -0.507594 -0.772848 -0.776966 0.291229 0.236329 0.245297 0.207481 0.250527 0.246479 0.216635 0.241986 0.221747 0.266351 0.206721 0.275575 0.238576 0.257379 0.231579 0.258540 0.234001 0.242519 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 Si O O N N C C C C C C C C C 1.566632 -0.323157 -0.334285 -0.520740 -0.509682 -0.319613 -0.306246 0.109429 0.110299 0.315646 0.324235 -0.025298 -0.045316 -0.041907 0.00000 1.05973200e-01 2.72799403e-01 1.63680350e-01 1.31634800e+02 3.83753300e+00 1.41882297e+02 -3.76226424e+00 -8.93267648e+00 1.36683197e+02 -16.3784 -12.6928 -7.5983 -0.0017 -0.0013 -0.0012 42.1392 55.9168 62.8462 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 42.0488 55.7097 62.8012 74.8536 79.1094 95.5693 111.1201 122.7072 153.8460 157.4221 164.3737 169.8334 188.2585 190.3855 204.2643 208.1779 226.7755 288.0176 308.9925 337.1582 338.0319 367.0992 395.0303 417.0940 532.7337 549.2463 558.5085 581.1012 589.0229 591.5919 635.3371 668.2193 723.8077 837.0939 857.8288 859.5558 884.8151 989.2066 991.4631 1002.5405 1027.8800 1031.3991 1033.5788 1037.3404 1104.8671 1107.5207 1113.1567 1120.1678 1170.8020 1173.7734 1284.2664 1299.9005 1343.1212 1358.3505 1377.0531 1381.7340 1403.4563 1432.2349 1437.8210 1439.1773 1443.6468 1444.9598 1461.4044 1463.5390 1466.1907 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