Gaussian 09 GINC-KIMIK2070 CBGUSER 000239073 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.16279999999995 0 1 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28585.inp" -scrdir="/scratch/" chk=000239073.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000239073 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 12 12 12 13 13 13 2 3 5 6 8 22 23 24 25 7 8 10 12 11 10 11 13 14 15 16 17 18 19 20 21 1.4713 1.4526 1.7256 1.6881 1.3769 1.0057 1.0344 1.0169 1.0179 1.423 1.4215 1.3892 1.4919 1.4258 1.4136 1.3856 1.4932 1.0855 1.0845 1.1018 1.11 1.0979 1.0977 1.1004 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 8 8 22 1 1 24 1 1 7 6 6 10 4 4 6 10 10 11 7 7 9 8 8 9 7 7 7 16 16 17 9 9 9 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 22 23 23 24 25 25 7 8 8 10 12 12 6 11 11 11 13 13 9 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 117.6416 104.6981 109.7529 104.4596 113.0048 106.143 120.3885 122.7464 116.2915 117.8616 117.3113 108.654 119.4328 122.6625 117.9039 121.0259 120.4569 118.5167 121.9689 117.4855 120.5394 119.9847 119.1236 120.8916 120.5437 120.2479 119.2083 120.0017 119.6109 120.3873 111.5807 112.3636 112.9739 106.7845 106.6217 106.0768 113.2025 111.1588 111.0215 107.147 107.1193 106.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 22 22 23 23 1 1 8 8 1 1 7 7 6 6 12 12 6 6 6 10 10 10 4 4 6 6 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 24 25 24 25 24 25 7 8 7 8 7 8 6 11 6 11 10 12 10 12 4 11 4 11 9 14 9 14 16 17 18 16 17 18 9 15 9 15 7 14 7 14 8 15 8 15 19 20 21 19 20 21 -21.6296 111.2259 -145.8907 -13.0352 94.4529 -132.6916 -178.0468 1.6231 -44.5751 135.0948 69.3347 -110.9954 -176.3412 4.5562 -5.352 175.5454 179.53 -0.7427 -0.1556 179.5717 1.5449 -179.3795 -178.7804 0.2953 -0.0368 -179.9564 -179.7692 0.3112 -68.1209 51.7821 171.76 111.6131 -128.4839 -8.506 178.8699 -1.0628 -0.2462 179.8211 0.0924 -179.9871 -179.8186 0.1019 0.0485 179.9807 179.958 -0.1099 -178.9428 -58.288 60.5379 1.147 121.8018 -119.3723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5335 LenP2D= 17848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.83D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00520 0.00769 0.00861 0.01584 0.01670 0.01835 0.01914 0.01955 0.01989 0.02018 0.02035 0.02101 0.02135 0.02240 0.04603 0.07158 0.07302 0.07315 0.07361 0.10516 0.10781 0.11343 0.14103 0.15593 0.15879 0.15992 0.16000 0.16003 0.16007 0.16011 0.16019 0.16067 0.16142 0.16400 0.17425 0.17995 0.22557 0.23359 0.23579 0.24964 0.25015 0.25281 0.27714 0.30689 0.32696 0.33228 0.33352 0.33597 0.33625 0.33746 0.33950 0.34157 0.35370 0.35467 0.38354 0.40937 0.42163 0.43238 0.44752 0.45654 0.46618 0.47044 0.48379 0.49727 0.61119 0.62490 0.74486 0.90646 RFO step: Lambda=-2.40639244D-08. 1 2 0.00058915 0.00000044 0.00000046 0.00000017 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 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 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 3.11183 3.07046 3.49825 3.55321 2.60748 1.92055 1.94812 1.95520 1.95658 2.69600 2.71261 2.66325 2.86737 2.70864 2.68937 2.64771 2.86760 2.07061 2.07319 2.08810 2.08617 2.08213 2.08438 2.09003 2.09013 2.06007 1.88803 1.90355 1.80635 1.97762 1.80578 2.08245 2.08405 2.11510 1.89797 1.85686 1.96354 2.04665 2.08506 2.15117 2.04753 2.15259 2.08306 2.17325 2.08322 2.02670 2.08058 2.09444 2.10816 2.12641 2.06945 2.08732 2.13396 2.05509 2.09413 1.93392 1.94333 1.92045 1.86526 1.89877 1.90066 1.95224 1.93723 1.93612 1.88405 1.88321 1.86772 -0.51347 1.60547 -2.71225 -0.59331 1.50416 -2.66008 3.13917 -0.02830 -0.81124 2.30448 1.13261 -2.03487 -3.11269 0.02239 -0.03098 3.10410 3.12316 -0.02131 0.00851 -3.13596 0.01403 -3.12124 3.12812 -0.00716 -0.00399 3.13768 3.14036 -0.00115 -0.98633 1.08720 -3.08691 2.15233 -2.05732 0.05175 -3.13433 0.00535 0.00128 3.14096 -0.00146 3.14006 -3.13754 0.00398 0.00285 -3.13679 3.13888 -0.00075 -3.13150 -1.02604 1.04806 0.01570 2.12115 -2.08793 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00018 -0.00003 0.00001 -0.00001 0.00000 -0.00012 -0.00013 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00009 0.00000 0.00007 0.00000 -0.00003 -0.00004 -0.00001 0.00010 0.00010 0.00025 0.00034 0.00005 -0.00003 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00014 -0.00001 0.00007 0.00009 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00163 -0.00103 -0.00167 -0.00107 -0.00169 -0.00108 -0.00056 -0.00104 -0.00051 -0.00099 -0.00044 -0.00092 -0.00030 -0.00028 0.00059 0.00061 -0.00026 0.00010 0.00025 0.00060 0.00024 0.00022 -0.00028 -0.00030 -0.00004 0.00000 -0.00038 -0.00034 0.00036 0.00035 0.00025 0.00071 0.00071 0.00061 0.00013 0.00007 0.00015 0.00009 -0.00010 -0.00014 -0.00004 -0.00008 0.00004 0.00010 -0.00002 0.00004 -0.00014 -0.00014 -0.00014 -0.00008 -0.00008 -0.00009 0.00004 0.00002 -0.00011 0.00004 0.00000 -0.00001 0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 -0.00007 0.00001 0.00008 -0.00002 0.00006 -0.00004 0.00015 0.00003 0.00010 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00030 -0.00008 -0.00028 -0.00006 -0.00029 -0.00008 -0.00007 -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 0.00005 0.00002 0.00007 0.00005 0.00015 -0.00009 0.00012 -0.00012 -0.00003 0.00000 0.00000 0.00003 -0.00020 -0.00012 0.00003 0.00011 0.00004 0.00005 0.00002 -0.00020 -0.00020 -0.00023 -0.00008 0.00002 -0.00010 0.00000 0.00013 0.00005 0.00005 -0.00003 0.00003 -0.00008 0.00011 0.00001 -0.00006 -0.00006 -0.00006 -0.00015 -0.00015 -0.00015 0.00000 -0.00004 -0.00029 0.00001 0.00001 -0.00002 0.00003 -0.00016 -0.00017 -0.00003 0.00000 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 -0.00013 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00005 0.00006 0.00025 0.00028 0.00044 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00013 0.00002 0.00005 0.00007 -0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00193 -0.00111 -0.00195 -0.00113 -0.00198 -0.00116 -0.00063 -0.00109 -0.00054 -0.00100 -0.00050 -0.00096 -0.00025 -0.00026 0.00066 0.00065 -0.00011 0.00000 0.00037 0.00048 0.00021 0.00022 -0.00028 -0.00027 -0.00025 -0.00012 -0.00035 -0.00023 0.00040 0.00040 0.00026 0.00051 0.00051 0.00038 0.00005 0.00009 0.00004 0.00008 0.00004 -0.00009 0.00001 -0.00011 0.00007 0.00003 0.00009 0.00005 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 3.11183 3.07041 3.49796 3.55323 2.60749 1.92053 1.94815 1.95504 1.95641 2.69598 2.71261 2.66324 2.86743 2.70864 2.68937 2.64770 2.86759 2.07059 2.07318 2.08806 2.08618 2.08211 2.08436 2.09002 2.09011 2.06014 1.88790 1.90352 1.80635 1.97763 1.80583 2.08239 2.08410 2.11515 1.89822 1.85714 1.96397 2.04664 2.08507 2.15115 2.04756 2.15256 2.08306 2.17328 2.08319 2.02670 2.08059 2.09444 2.10814 2.12638 2.06948 2.08733 2.13396 2.05511 2.09412 1.93396 1.94320 1.92047 1.86530 1.89885 1.90061 1.95226 1.93723 1.93611 1.88404 1.88321 1.86773 -0.51540 1.60436 -2.71420 -0.59444 1.50218 -2.66124 3.13854 -0.02939 -0.81177 2.30348 1.13211 -2.03582 -3.11294 0.02213 -0.03032 3.10475 3.12305 -0.02131 0.00888 -3.13548 0.01424 -3.12102 3.12784 -0.00742 -0.00424 3.13756 3.14001 -0.00138 -0.98593 1.08760 -3.08664 2.15285 -2.05681 0.05213 -3.13428 0.00544 0.00133 3.14105 -0.00142 3.13997 -3.13753 0.00386 0.00291 -3.13676 3.13898 -0.00070 -3.13170 -1.02624 1.04785 0.01546 2.12092 -2.08817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.003138 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.856585e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 12 12 12 13 13 13 2 3 5 6 8 22 23 24 25 7 8 10 12 11 10 11 13 14 15 16 17 18 19 20 21 1.6467 1.6248 1.8512 1.8803 1.3798 1.0163 1.0309 1.0346 1.0354 1.4267 1.4355 1.4093 1.5173 1.4333 1.4232 1.4011 1.5175 1.0957 1.0971 1.105 1.104 1.1018 1.103 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 8 8 22 1 1 24 1 1 7 6 6 10 4 4 6 10 10 11 7 7 9 8 8 9 7 7 7 16 16 17 9 9 9 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 22 23 23 24 25 25 7 8 8 10 12 12 6 11 11 11 13 13 9 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 118.033 108.1764 109.0651 103.4961 113.3094 103.4635 119.3153 119.4073 121.1862 108.7459 106.3905 112.5025 117.2642 119.4653 123.2528 117.3146 123.3346 119.3507 124.518 119.3598 116.1212 119.2082 120.0023 120.7888 121.8344 118.5709 119.5947 122.2672 117.7478 119.9849 110.8057 111.3447 110.0337 106.8714 108.7916 108.8997 111.8551 110.9953 110.9316 107.9479 107.9001 107.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 22 22 23 23 1 1 8 8 1 1 7 7 6 6 12 12 6 6 6 10 10 10 4 4 6 6 11 11 13 13 10 10 13 13 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 24 25 24 25 24 25 7 8 7 8 7 8 6 11 6 11 10 12 10 12 4 11 4 11 9 14 9 14 16 17 18 16 17 18 9 15 9 15 7 14 7 14 8 15 8 15 19 20 21 19 20 -29.4197 91.9867 -155.4004 -33.9939 86.1822 -152.4114 179.8614 -1.6213 -46.4804 132.0368 64.8935 -116.5893 -178.3438 1.2831 -1.7749 177.852 178.9437 -1.2211 0.4874 -179.6774 0.804 -178.8338 179.2278 -0.41 -0.2285 179.7759 179.9294 -0.0662 -56.5124 62.2922 -176.8667 123.3196 -117.8758 2.9653 -179.584 0.3063 0.0736 179.9639 -0.0836 179.912 -179.7678 0.2278 0.1632 -179.7248 179.8448 -0.0431 -179.4216 -58.7878 60.0495 0.8993 121.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.471285 0.000000 1.452603 2.501558 0.000000 3.072273 2.589393 4.283623 0.000000 1.725631 2.535912 2.517871 4.124143 0.000000 1.688148 2.587153 2.622324 2.447318 2.729020 0.000000 2.689914 3.899330 3.113764 3.716955 3.324813 1.422985 0.000000 2.731450 2.958775 3.824300 1.376936 3.770435 1.421527 2.436993 0.000000 4.528760 5.234452 5.250480 3.667187 5.272763 2.841070 2.433991 2.434864 0.000000 3.986474 5.034693 4.453827 4.180822 4.585664 2.447998 1.389231 2.805064 1.413619 0.000000 4.045221 4.383983 5.002081 2.396031 4.946190 2.472522 2.812119 1.425787 1.385631 2.424076 0.000000 3.014469 4.459316 2.875796 4.975837 3.259766 2.530398 1.491913 3.815004 3.787405 2.476844 4.303458 0.000000 6.021227 6.696550 6.695463 4.900392 6.703074 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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 0.74089 1.22760 0.97485 1.00637 1.15005 0.41012 1.80090 1.80022 1.79772 0.20784 0.20710 0.20903 0.76442 0.75737 0.71708 0.43901 0.22247 0.44297 1.13249 0.85914 0.94809 1.01645 1.21573 0.98812 1.21905 0.47185 0.27872 0.48766 1.13253 0.85906 0.95611 1.02229 1.20293 1.10230 1.10776 0.43472 0.36105 0.37411 1.15904 0.83132 0.81462 0.77059 1.02296 0.94994 1.18526 0.27063 0.17723 0.53910 1.15928 0.83116 0.82741 0.79721 1.13503 1.02658 0.94736 0.49790 0.31651 0.25531 1.17399 0.81389 0.72524 0.60997 0.83200 0.94103 0.96937 -0.05617 0.19519 0.28237 1.17440 0.81384 0.76372 0.33861 0.93803 0.90680 0.73629 -0.20339 -0.22211 0.16417 1.17443 0.81388 0.77082 0.31212 0.93551 0.85964 0.76459 -0.24008 -0.11640 0.16894 1.17442 0.81396 0.76628 0.34280 0.91859 0.93714 0.72789 -0.15013 -0.31178 0.19644 1.17427 0.81400 0.74313 0.56258 0.91246 0.92615 0.82052 0.18558 0.23857 0.26552 1.17426 0.81405 0.74255 0.55704 0.89088 0.93623 0.83584 0.20016 0.25137 0.27379 1.17411 0.81427 0.71685 0.75135 0.94122 0.87943 0.94350 0.24277 0.16868 0.24345 1.17415 0.81429 0.72424 0.72932 0.88254 0.94097 0.92957 0.14680 0.25876 0.22752 0.51967 0.22794 0.51928 0.23950 0.50642 0.23701 0.49845 0.21240 0.51451 0.25606 0.51394 0.25981 0.50939 0.25602 0.50900 0.25450 0.50302 0.19405 0.46389 0.14764 0.48987 0.17312 0.48823 0.16659 -3.2887 -0.8419 2.6437 4.3027 -82.6445 -75.4217 -87.7049 3.5517 10.9945 1.9931 -0.7208 6.5020 -5.7812 3.5517 10.9945 1.9931 -73.1281 -20.9991 -0.9969 -28.0877 13.6531 34.5337 -1.5836 -0.5808 -3.2045 4.4403 -2252.9607 -821.4412 -229.0199 38.2348 98.3338 9.0697 -3.0649 10.1823 -25.8667 -546.5908 -400.9710 -214.4576 14.3819 6.3499 -15.2656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.646712 0.000000 1.624816 2.804754 0.000000 3.181866 2.686827 4.508068 0.000000 1.851194 2.835564 2.733292 4.384080 0.000000 1.880280 2.875737 2.931428 2.491821 2.929709 0.000000 2.833464 4.172949 3.364602 3.798195 3.420844 1.426664 0.000000 2.872503 3.139515 4.088346 1.379820 3.990219 1.435451 2.518286 0.000000 4.695102 5.476930 5.521364 3.723798 5.439526 2.815270 2.475370 2.482318 0.000000 4.142362 5.297584 4.712797 4.240009 4.703269 2.422159 1.409331 2.860967 1.423155 0.000000 4.183016 4.572092 5.251257 2.428529 5.133347 2.434487 2.850363 1.433348 1.401109 2.436094 0.000000 3.147976 4.754773 3.096186 5.083447 3.291513 2.591696 1.517348 3.921656 3.852391 2.526834 4.367125 0.000000 6.212300 6.952165 6.986933 4.965175 6.889430 4.332677 3.855507 3.871681 1.517470 2.547122 2.538199 5.070117 0.000000 4.993010 6.276539 5.355651 5.335602 5.372256 3.416165 2.159598 3.956681 2.183165 1.095720 3.427210 2.701224 2.746953 0.000000 5.044234 5.151411 6.174589 2.630871 6.025312 3.426796 3.947434 2.173094 2.168671 3.434663 1.097084 5.464178 2.748959 4.338626 0.000000 3.008102 4.602559 3.105376 5.291327 2.541338 2.895811 2.171266 4.264853 4.514185 3.276155 4.882555 1.104976 5.773184 3.498538 5.960923 0.000000 3.076632 4.677434 2.476658 5.331838 3.547141 2.940292 2.177256 4.295465 4.496054 3.249503 4.887189 1.103953 5.738251 3.449356 5.964253 1.774186 0.000000 4.244797 5.838486 4.124214 5.939512 4.256325 3.483123 2.159118 4.677052 4.015973 2.593459 4.835264 1.101814 4.973996 2.297564 5.909830 1.794249 1.794627 0.000000 6.715776 7.223333 7.612678 4.937106 7.478461 4.859142 4.656662 4.083949 2.183001 3.472504 2.651434 5.988028 1.103004 3.820417 2.396762 6.648413 6.623673 5.995289 0.000000 6.686806 7.519947 7.499771 5.654399 7.087360 4.837739 4.196734 4.523882 2.174533 2.856353 3.276694 5.250871 1.105996 2.785526 3.529776 5.841960 6.061361 5.004832 1.786529 0.000000 6.674842 7.507421 7.224626 5.637059 7.472519 4.835115 4.199597 4.513645 2.173772 2.863824 3.265162 5.257498 1.106048 2.802347 3.511630 6.104203 5.794302 5.035173 1.786030 1.778313 0.000000 4.196034 3.567089 5.491670 1.016310 5.351085 3.394126 4.593482 2.076052 4.003114 4.798339 2.605710 5.965316 5.014043 5.875258 2.363996 6.220384 6.246675 6.752388 4.760575 5.743491 5.714796 0.000000 2.722969 1.792470 4.047160 1.030899 3.971145 2.714583 4.133461 2.088911 4.563289 4.851414 3.363197 5.208655 5.893690 5.934757 3.658617 5.285600 5.329587 6.176068 5.937016 6.554712 6.529656 1.783451 0.000000 2.393425 2.830755 3.583235 4.237336 1.034646 3.307159 3.994424 4.060709 5.673161 5.142826 5.207511 4.121641 7.086590 5.884448 5.977551 3.377986 4.494139 5.045379 7.563772 7.247429 7.790740 5.120234 3.795977 0.000000 2.362336 3.256078 2.691444 5.221595 1.035376 3.769929 4.171046 4.896217 6.352293 5.514880 6.079893 3.737620 7.808835 6.103731 6.986027 2.918637 3.770727 4.672910 8.436146 8.013041 8.325406 6.203710 4.686550 1.721186 0.000000 1.1827510 0.5115246 0.3938046 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5287 LenP2D= 17553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.06D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.473176833304 -968.485397419174 -0.012220585869 -968.865321905436 -0.379924486262 -968.974575867583 -0.109253962147 -969.031778614504 -0.057202746922 -969.036441340648 -0.004662726143 -969.037413170945 -0.000971830297 -969.037579417896 -0.000166246951 -969.037588849676 -0.000009431780 -969.037589894743 -0.000001045067 -969.037516096362 0.000073798381 -969.037516519069 -0.000000422707 -969.037516388623 0.000000130446 -969.037516595583 -0.000000206960 -969.037516598325 -0.000000002742 -969.037516598724 -0.000000000398 -969.037516598776 -0.000000000053 -969.037516598787 -0.000000000010 -969.037516598792 -0.000000000005 -969.037516599 19 9.669554900891e+02 -4.228709113645e+03 1.317494932923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29387599e+00 -3.31230385e-01 1.04009700e+00 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 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036248367 0.014606104 0.091374952 0.053096759 -0.149277741 -0.015355334 0.063643796 0.119551837 -0.112290201 0.012186706 -0.012599540 -0.002764734 0.013055796 0.016061256 0.041618475 -0.080783804 0.003255260 0.001136192 0.006096693 0.010869517 -0.000609680 0.006845919 -0.022971955 0.001894762 -0.005669422 0.001374235 0.000764303 -0.002042150 -0.006129051 -0.000846226 0.008605699 0.007015109 -0.000727367 0.010169014 0.020320586 -0.005758699 -0.012004691 0.000016982 -0.000059903 -0.001378721 0.006163124 0.000226581 -0.002302365 -0.007037771 -0.000203643 0.002860035 -0.001309104 0.002766424 -0.002685262 -0.001399703 0.004073303 -0.006325458 -0.000327012 0.001214039 -0.000235868 -0.004137623 -0.000132630 -0.001251687 0.002493675 0.002862310 -0.001403843 0.002536330 -0.002612458 -0.010934281 -0.006310555 0.000215165 -0.006252367 0.009320896 0.001331995 -0.007504990 -0.012464061 0.001795571 0.000462860 0.010379206 -0.009913196 0.149277741 0.032196458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.108422546469 -969.108428881289 -0.000006334820 -969.108427236416 0.000001644873 -969.108429083053 -0.000001846637 -969.108429115097 -0.000000032044 -969.108429129682 -0.000000014585 -969.108429132562 -0.000000002880 -969.108429132705 -0.000000000143 -969.108429132729 -0.000000000023 -969.108429132730 -0.000000000002 -969.108429133 10 9.653099271886e+02 -4.148845021183e+03 1.278860656529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -88.310956 -18.766724 -18.765491 -14.032324 -14.010324 -9.979215 -9.952080 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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 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 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 1 S 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 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 0.74105 1.22735 0.97809 1.00498 1.13995 0.61009 1.79806 1.79629 1.79576 0.20920 0.20825 0.20989 0.71073 0.69959 0.67694 0.50778 0.30737 0.45507 1.13281 0.85897 0.97221 1.00764 1.20378 0.85884 1.21673 0.50709 0.29362 0.52460 1.13287 0.85890 0.97914 1.01986 1.17748 1.03891 1.04598 0.47300 0.39687 0.40060 1.15905 0.83133 0.81414 0.76977 1.02300 0.94258 1.18780 0.26666 0.18166 0.53519 1.15969 0.83072 0.86029 0.86778 1.06936 1.03640 0.86237 0.41259 0.37554 0.22678 1.17432 0.81385 0.72586 0.71224 0.72186 0.92950 0.94469 -0.01540 0.13618 0.30220 1.17444 0.81389 0.76339 0.36661 0.92371 0.89988 0.73829 -0.19513 -0.22025 0.17287 1.17443 0.81396 0.76948 0.31123 0.92623 0.85979 0.77104 -0.22928 -0.12705 0.17603 1.17445 0.81400 0.76418 0.36276 0.90867 0.92493 0.73107 -0.14643 -0.28093 0.19814 1.17432 0.81402 0.74352 0.57516 0.89864 0.92258 0.81507 0.17067 0.23384 0.27071 1.17430 0.81407 0.74283 0.56597 0.88201 0.92901 0.83145 0.18510 0.24889 0.27872 1.17415 0.81429 0.71965 0.74527 0.93631 0.86141 0.94926 0.22615 0.16039 0.24431 1.17419 0.81432 0.72338 0.73631 0.86899 0.93814 0.92736 0.14654 0.25474 0.22792 0.51521 0.24156 0.51456 0.25386 0.50276 0.22183 0.50226 0.22256 0.51285 0.26616 0.51155 0.26404 0.50718 0.25931 0.50696 0.25736 0.49558 0.19573 0.46406 0.15728 0.48836 0.19112 0.48596 0.17925 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.923560 -0.576285 -0.523600 -0.711176 -0.701508 -0.445290 0.562298 0.554152 0.549158 -0.618531 -0.652339 -0.831204 -0.811875 0.243234 0.231575 0.275409 0.275178 0.220995 0.224408 0.233512 0.235679 0.308691 0.378660 0.320514 0.334787 0.00000 -1.39929478e+00 -3.60864766e-01 1.11539719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5567 -0.9172 2.8351 4.6399 -82.9195 -77.4868 -88.5353 3.8102 11.4952 1.1244 0.0611 5.4937 -5.5548 3.8102 11.4952 1.1244 -80.3332 -19.8822 -0.0385 -38.7048 16.4605 36.7984 -5.7717 -1.9565 -5.4468 2.8295 -2395.1550 -881.1129 -248.3610 50.7338 111.8734 14.0143 -10.0369 9.1000 -34.5815 -601.4194 -441.4025 -233.5365 13.7622 -1.4050 -20.1013 0 -969.1084291 3.355E-9 1.93E-5 0.0453921,4.0844298,-4.1298219,2.8327704,8.5463972,0.8359466 C01 [X(C8H12N2O2S1)] -1.3992948 -0.3608648 1.1153972 @ -0.000018051 0.000027941 -0.000033514 0.000004195 -0.000012134 0.000021091 -0.000009372 -0.000009555 0.000016646 -0.000020636 -0.000013325 -0.000010111 0.000097372 -0.000035295 0.000039844 0.000000581 0.000003522 0.000010335 -0.000008266 -0.000040929 -0.000005203 -0.000003110 0.000014117 -0.000007104 0.000006630 0.000001942 -0.000005877 0.000000951 0.000019456 0.000002242 -0.000011405 -0.000007988 -0.000000023 0.000015053 0.000016353 0.000014917 0.000002819 0.000001504 -0.000000233 0.000004880 -0.000005668 -0.000002390 -0.000002049 0.000009471 0.000001767 -0.000003274 -0.000003539 -0.000005836 -0.000001915 -0.000004270 -0.000007458 0.000012513 -0.000003586 -0.000006700 -0.000000832 0.000012729 -0.000001296 0.000002165 0.000001934 -0.000006131 0.000004277 0.000001586 0.000002795 -0.000004753 0.000011776 0.000005275 0.000013250 -0.000006076 0.000011941 -0.000027233 0.000040790 -0.000032605 -0.000053792 -0.000020757 -0.000002373 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000239073 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29403.inp" -scrdir="/scratch/" chk=000239073-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239073 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000034 0.021773 0.005187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.752277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.5660117457 162 372 162 53 53 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 25 25 25 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 0 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.646712 0.000000 1.624816 2.804755 0.000000 3.181866 2.686827 4.508068 0.000000 1.851194 2.835564 2.733292 4.384080 0.000000 1.880279 2.875737 2.931428 2.491820 2.929709 0.000000 2.833464 4.172949 3.364602 3.798195 3.420844 1.426664 0.000000 2.872503 3.139515 4.088346 1.379820 3.990219 1.435451 2.518286 0.000000 4.695102 5.476930 5.521364 3.723798 5.439525 2.815270 2.475370 2.482318 0.000000 4.142362 5.297585 4.712797 4.240009 4.703269 2.422160 1.409332 2.860967 1.423155 0.000000 4.183015 4.572093 5.251257 2.428529 5.133347 2.434487 2.850363 1.433348 1.401109 2.436094 0.000000 3.147976 4.754774 3.096186 5.083446 3.291512 2.591696 1.517348 3.921656 3.852390 2.526834 4.367125 0.000000 6.212300 6.952165 6.986933 4.965174 6.889429 4.332677 3.855507 3.871681 1.517470 2.547121 2.538199 5.070117 0.000000 4.993010 6.276539 5.355651 5.335601 5.372256 3.416165 2.159598 3.956681 2.183165 1.095720 3.427209 2.701223 2.746953 0.000000 5.044233 5.151411 6.174589 2.630870 6.025312 3.426795 3.947434 2.173093 2.168671 3.434663 1.097084 5.464178 2.748960 4.338626 0.000000 3.008101 4.602559 3.105376 5.291326 2.541338 2.895811 2.171265 4.264852 4.514184 3.276155 4.882555 1.104975 5.773183 3.498538 5.960922 0.000000 3.076632 4.677434 2.476659 5.331838 3.547141 2.940292 2.177256 4.295464 4.496054 3.249503 4.887189 1.103952 5.738250 3.449355 5.964252 1.774186 0.000000 4.244797 5.838486 4.124214 5.939511 4.256324 3.483123 2.159118 4.677051 4.015972 2.593459 4.835263 1.101814 4.973995 2.297563 5.909829 1.794248 1.794627 0.000000 6.715777 7.223334 7.612679 4.937106 7.478461 4.859143 4.656663 4.083950 2.183002 3.472504 2.651435 5.988029 1.103005 3.820418 2.396763 6.648413 6.623673 5.995289 0.000000 6.686806 7.519947 7.499772 5.654399 7.087361 4.837740 4.196735 4.523882 2.174533 2.856353 3.276694 5.250871 1.105996 2.785526 3.529777 5.841960 6.061361 5.004832 1.786529 0.000000 6.674842 7.507421 7.224626 5.637058 7.472519 4.835115 4.199597 4.513645 2.173772 2.863823 3.265162 5.257497 1.106049 2.802347 3.511630 6.104203 5.794301 5.035173 1.786030 1.778313 0.000000 4.196034 3.567090 5.491670 1.016311 5.351086 3.394127 4.593482 2.076053 4.003114 4.798339 2.605710 5.965316 5.014043 5.875258 2.363996 6.220384 6.246676 6.752388 4.760575 5.743492 5.714797 0.000000 2.722969 1.792470 4.047160 1.030899 3.971145 2.714582 4.133460 2.088910 4.563289 4.851413 3.363197 5.208655 5.893690 5.934756 3.658617 5.285599 5.329587 6.176067 5.937016 6.554712 6.529656 1.783451 0.000000 2.393425 2.830756 3.583235 4.237336 1.034646 3.307159 3.994424 4.060709 5.673161 5.142826 5.207511 4.121641 7.086590 5.884448 5.977551 3.377986 4.494138 5.045378 7.563773 7.247429 7.790739 5.120235 3.795977 0.000000 2.362336 3.256078 2.691444 5.221595 1.035377 3.769929 4.171046 4.896218 6.352294 5.514881 6.079893 3.737620 7.808835 6.103731 6.986027 2.918637 3.770727 4.672910 8.436147 8.013042 8.325407 6.203711 4.686550 1.721186 0.000000 C8H12N2O2S 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 0 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,9,7,8,6,4,5,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s6;;s7s9;s8s9;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1827511 0.5115246 0.3938046 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= 5671 NPrTT= 28274 LenC2= 5287 LenP2D= 17553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.06D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.494857574919 -968.000770011334 0.494087563585 -968.327732701867 -0.326962690533 -967.781034161923 0.546698539944 -968.992695680193 -1.211661518270 -968.883150659946 0.109545020247 -969.092511012329 -0.209360352383 -969.105809224782 -0.013298212453 -969.108098980764 -0.002289755983 -969.108448113579 -0.000349132815 -969.108529752466 -0.000081638887 -969.108536725824 -0.000006973357 -969.108537672370 -0.000000946546 -969.108460074450 0.000077597920 -969.108460388389 -0.000000313938 -969.108460248920 0.000000139468 -969.108460437154 -0.000000188233 -969.108460461196 -0.000000024043 -969.108460461910 -0.000000000713 -969.108460462206 -0.000000000296 -969.108460462253 -0.000000000047 -969.108460462243 0.000000000010 -969.108460462258 -0.000000000015 -969.108460462 23 9.653097874016e+02 -4.148844812995e+03 1.278860553385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 4.09D+02 9.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.98D+02 2.23D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 6.43D-01 9.36D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 2.46D-04 1.74D-03. 52 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 2.84D-08 1.99D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 4.91D-12 3.25D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 1.27D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.401 1.596 150.326 -0.866 1.078 83.112 314.675 -5.853 360.831 12.845 12.151 167.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.700S 2018-01-10T20:31:08.000+01:00 -88.31096 -18.76673 -18.76549 -14.03232 -14.01033 -9.97922 -9.95209 -9.93855 -9.92977 -9.91095 -9.90239 -9.90122 -9.88688 -7.90112 -5.92069 -5.91967 -5.91843 -0.98018 -0.88307 -0.85399 -0.82011 -0.78570 -0.72963 -0.69295 -0.66172 -0.62674 -0.60682 -0.55706 -0.53954 -0.48719 -0.47879 -0.47124 -0.46045 -0.44830 -0.42204 -0.40113 -0.39442 -0.38634 -0.37689 -0.36980 -0.35603 -0.34270 -0.33976 -0.33204 -0.31599 -0.27589 -0.27177 -0.25167 -0.24600 -0.24199 -0.23571 -0.22868 -0.18659 -0.08489 -0.07003 -0.03264 -0.02145 -0.00654 0.00913 0.05424 0.06636 0.09202 0.09452 0.10400 0.11398 0.11953 0.13726 0.14771 0.15033 0.16254 0.17067 0.17702 0.18042 0.18522 0.22386 0.23486 0.24261 0.24394 0.24581 0.26343 0.27649 0.28456 0.29361 0.30545 0.33259 0.34733 0.35830 0.36644 0.36948 0.37877 0.38927 0.39190 0.40613 0.40987 0.42072 0.43072 0.44643 0.44890 0.46598 0.47083 0.50660 0.51512 0.52656 0.54218 0.56740 0.57967 0.58433 0.62640 0.63136 0.63889 0.65132 0.68844 0.72264 0.73471 0.75177 0.79191 0.80565 0.81538 0.82928 0.84454 0.88042 0.89263 0.89632 0.92726 0.94621 0.95486 0.99670 1.01789 1.02804 1.05392 1.06699 1.07201 1.09332 1.11127 1.12467 1.16096 1.20336 1.23872 1.26590 1.27470 1.32517 1.36058 1.41023 1.46578 1.55343 5.04728 5.07704 5.12566 7.37667 22.28561 22.54084 22.59179 22.62405 22.64460 22.67703 22.69736 22.78826 31.37887 31.50281 41.42677 41.45678 191.61646 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.923498 -0.576245 -0.523574 -0.711184 -0.701471 -0.445489 0.562337 0.554228 0.549214 -0.618589 -0.652305 -0.831190 -0.811862 0.243234 0.231582 0.275406 0.275178 0.220992 0.224408 0.233509 0.235670 0.308695 0.378661 0.320512 0.334783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.923498 -0.576245 -0.523574 -0.023828 -0.046176 -0.445489 0.562337 0.554228 0.549214 -0.375355 -0.420723 -0.059612 -0.118275 0.00000 1.38446024e+00 2.68516809e-01 1.15897615e+00 1.76401390e+02 1.59622229e+00 1.50325817e+02 -8.66082121e-01 1.07770316e+00 8.31115904e+01 -8.7457 -4.4209 -0.0016 0.0003 0.0012 4.6335 50.7368 54.2048 70.1814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7215 54.1831 70.1701 145.7041 159.5120 187.8877 196.3924 214.8958 227.6183 228.5429 259.0571 287.9528 296.1544 314.9384 347.0192 359.2818 434.2008 451.7217 479.9385 508.9417 536.1299 545.1984 555.1079 586.2511 592.9181 717.1038 752.3339 781.0520 815.0331 848.2384 862.6434 893.7203 948.8879 957.4357 976.5532 1027.9301 1047.7497 1058.6945 1062.2458 1070.7271 1112.9110 1189.3801 1272.4110 1351.0121 1380.7666 1396.6124 1405.6456 1431.4968 1451.2194 1460.6657 1467.8133 1490.8307 1491.9149 1533.4028 1579.0127 1613.0980 1633.4178 2980.3900 2990.6581 3060.1569 3075.4796 3089.0516 3102.2554 3123.2526 3135.1597 3328.8638 3349.7865 3514.7442 3644.5536 1.1872 3.8019 3.6249 2.0856 1.5082 3.3919 2.5407 2.4269 2.6779 4.1137 6.0648 3.0362 3.1978 5.3661 3.9520 4.3589 6.5763 1.2183 4.6765 3.6393 3.8856 3.4286 5.0710 4.6609 3.5821 1.9801 1.3242 11.3184 1.4679 1.3987 1.5008 5.0952 3.6179 2.0875 4.4862 1.5906 1.5752 1.5263 1.5208 1.9717 1.6249 1.4335 1.4839 4.6350 3.9095 1.2992 1.2178 2.5132 1.8799 1.0636 1.0454 1.4739 1.2789 1.0986 4.5369 2.1023 1.9851 1.0372 1.0367 1.0974 1.0968 1.0991 1.1001 1.0911 1.0918 1.0618 1.0417 1.0994 1.0897 0.0018 0.0066 0.0105 0.0261 0.0226 0.0705 0.0577 0.0660 0.0817 0.1266 0.2398 0.1483 0.1652 0.3136 0.2804 0.3315 0.7305 0.1465 0.6347 0.5554 0.6580 0.6004 0.9207 0.9438 0.7420 0.5999 0.4416 4.0681 0.5745 0.5929 0.6580 2.3978 1.9193 1.1275 2.5207 0.9902 1.0188 1.0079 1.0111 1.3319 1.1858 1.1948 1.4155 4.9844 4.3915 1.4931 1.4177 3.0343 2.3327 1.3370 1.3270 1.9301 1.6772 1.5220 6.6647 3.2231 3.1205 5.4280 5.4628 6.0549 6.1124 6.1795 6.2380 6.2712 6.3226 6.9324 6.8871 8.0016 8.5278 0.5862 4.5262 0.7973 17.0791 3.4665 1.3265 1.6501 8.8977 8.1179 0.9510 1.4455 5.6978 7.4770 7.6782 4.1865 19.3405 83.9355 153.4809 79.3259 2.2983 6.1788 10.4919 29.5176 15.7360 8.9484 45.1699 84.3904 100.5994 98.6250 31.5800 8.2211 93.9410 3.8965 0.3064 5.0805 1.4918 9.6859 18.0300 28.0461 25.5972 1.5904 3.0563 9.8863 33.2723 16.9532 14.6732 22.5203 21.8145 13.6662 17.3213 12.4646 16.6617 71.4163 21.9033 49.4625 36.0314 356.0375 28.0915 15.6943 16.9641 2.3498 19.4663 14.9420 17.9555 8.7775 181.8566 15.0458 19.0459 58.9231 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 -0.04 0.02 0.00 0.00 0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.49 0.03 -0.48 -0.36 -0.01 0.50 -0.34 0.00 0.00 0.05 0.00 0.00 0.01 0.02 0.06 0.00 -0.01 0.06 0.03 0.01 0.01 0.00 0.00 0.00 0.17 0.09 0.12 -0.15 0.01 0.00 -0.07 -0.13 -0.14 -0.11 0.00 0.00 0.06 0.00 0.00 0.11 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.08 0.01 0.00 -0.06 -0.01 0.00 0.20 0.01 0.00 -0.13 0.00 0.00 0.12 0.01 0.00 -0.13 0.03 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