Gaussian 09 GINC-KIMIK2081 CBGUSER 000031568 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.14939999999996 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4370.inp" -scrdir="/scratch/" chk=000031568.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031568 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 27 9 10 9 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 11 23 24 25 26 1.819 1.3412 1.3661 1.4313 1.2233 1.5318 1.5288 1.0967 1.0967 1.5286 1.0974 1.0973 1.5204 1.0962 1.0963 1.5128 1.0958 1.0961 1.0947 1.0946 1.0944 1.5204 1.097 1.0965 1.0946 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 2 2 3 2 2 2 11 11 23 1 1 1 10 10 25 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 27 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 3 7 7 11 23 24 23 24 24 10 25 26 25 26 26 96.5751 115.5139 111.2251 109.607 109.4012 109.7347 109.6001 107.1838 112.4764 109.5772 109.4533 109.2459 109.4405 106.4667 111.51 109.8449 109.8928 109.2495 109.0251 107.2153 113.1974 109.5646 109.2635 107.8882 108.0143 108.8153 111.0071 110.9848 110.2653 108.3069 108.0752 108.0958 125.8485 108.9455 125.1905 110.0696 109.6158 108.9558 110.5092 109.0455 108.6092 111.4143 107.2621 108.9052 110.1189 110.4723 108.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 23 23 23 24 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 25 26 3 7 11 23 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 -60.241 60.3409 177.6571 -0.0093 178.6173 -179.9975 -58.2486 60.4765 -178.6364 -56.9179 59.4847 59.8378 -178.4437 -62.0411 -57.4176 64.3009 -179.2965 178.1636 -60.573 57.1507 -60.3851 60.8783 178.602 57.0612 178.3246 -63.9516 -179.6276 -59.1665 59.9627 58.4657 178.9268 -61.944 -57.7415 62.7196 -178.1512 -60.3536 60.1545 179.9061 178.0372 -61.4547 58.2969 61.1641 -178.3278 -58.5762 -176.1929 2.4449 62.3977 -118.9644 -55.0754 123.5625 59.79 -59.0998 -179.018 -61.4261 179.6841 59.7659 179.2614 60.3716 -59.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4632 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00254 0.00343 0.00378 0.00431 0.00494 0.00509 0.00607 0.02121 0.03496 0.03537 0.03555 0.03600 0.04422 0.04702 0.04829 0.04844 0.04967 0.05085 0.05355 0.05551 0.05560 0.05619 0.05706 0.08297 0.08387 0.08457 0.09575 0.10901 0.11496 0.12160 0.12240 0.12266 0.13213 0.13662 0.13939 0.15998 0.16001 0.16090 0.16829 0.19863 0.21825 0.21855 0.21902 0.22218 0.22678 0.23013 0.25081 0.25638 0.26120 0.27735 0.29300 0.29537 0.29703 0.30066 0.30917 0.31679 0.33942 0.33969 0.33997 0.34043 0.34061 0.34073 0.34077 0.34102 0.34118 0.34161 0.34270 0.34282 0.34326 0.35084 0.35834 0.38824 0.51637 0.90919 RFO step: Lambda=-3.52985903D-08. 1 2 3 0.00238176 0.00000324 0.00000000 0.00000206 0.00000006 0.00000006 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 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 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 3.57914 2.61662 2.65584 2.81838 2.36348 2.91808 2.92089 2.09875 2.09853 2.91283 2.09275 2.09101 2.91733 2.09575 2.09576 2.87055 2.09638 2.09103 2.09101 2.09100 2.08894 2.87679 2.08631 2.09157 2.08192 2.08370 1.66255 2.02392 1.97001 1.91173 1.91523 1.90420 1.90435 1.85472 1.95927 1.91546 1.91921 1.90945 1.90679 1.85047 1.97100 1.90484 1.90538 1.91251 1.91243 1.85399 1.97404 1.92495 1.94452 1.87697 1.89404 1.84348 1.93809 1.93768 1.94523 1.87826 1.88089 1.88089 2.13682 1.92819 2.21808 1.86221 1.90338 1.89384 1.95910 1.94599 1.89773 1.97720 1.89973 1.82546 1.93781 1.91786 1.90147 -1.02868 1.13611 -3.11693 0.00459 -3.12285 3.13898 -1.02444 1.04011 -3.13273 -1.00532 1.02378 1.02512 -3.13066 -1.10155 -1.00468 1.12273 -3.13135 -3.13659 -1.00488 1.01461 -1.00701 1.12470 -3.13900 1.01243 -3.13905 -1.11956 -3.07848 -0.97585 1.06555 1.07387 -3.10669 -1.06529 -0.94475 1.15788 -3.08390 -1.04738 1.04154 3.13853 3.10841 -1.08586 1.01114 1.08065 -3.11362 -1.01663 -2.94532 0.21125 1.20814 -1.91848 -0.77830 2.37827 1.15800 -0.98587 -3.09063 -0.92601 -3.06987 1.10854 -3.06017 1.07915 -1.02562 -0.00004 0.00000 -0.00005 0.00007 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00017 0.00002 0.00001 0.00027 -0.00015 0.00006 0.00007 0.00000 0.00003 0.00009 0.00003 0.00003 0.00001 0.00003 0.00001 0.00019 -0.00006 0.00001 0.00004 0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00005 -0.00006 -0.00011 0.00006 -0.00001 0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00003 0.00000 0.00009 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00005 -0.00011 0.00005 -0.00020 0.00016 -0.00004 0.00018 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00010 0.00008 -0.00010 -0.00018 0.00008 -0.00012 0.00021 0.00010 -0.00012 -0.00001 -0.00001 0.00005 0.00005 0.00003 -0.00033 -0.00035 -0.00032 0.00015 0.00003 -0.00268 -0.00297 -0.00291 0.00062 0.00058 0.00057 0.00062 0.00058 0.00056 0.00054 0.00050 0.00049 0.00025 0.00020 0.00025 0.00027 0.00022 0.00027 0.00033 0.00028 0.00033 -0.00078 -0.00061 -0.00049 -0.00073 -0.00057 -0.00044 -0.00079 -0.00063 -0.00050 0.00022 0.00029 0.00028 0.00024 0.00031 0.00030 0.00021 0.00028 0.00027 -0.00051 -0.00063 -0.00061 -0.00073 -0.00087 -0.00100 -0.00015 -0.00009 -0.00020 0.00020 0.00026 0.00015 0.00000 0.00006 -0.00005 -0.00020 -0.00001 -0.00007 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00002 -0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00011 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00012 -0.00011 -0.00008 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00008 0.00004 0.00006 -0.00008 -0.00006 -0.00004 0.00028 0.00027 0.00028 0.00001 -0.00002 -0.00113 -0.00113 -0.00112 -0.00006 0.00000 0.00001 -0.00002 0.00004 0.00005 0.00000 0.00007 0.00007 0.00023 0.00027 0.00024 0.00016 0.00020 0.00018 0.00017 0.00020 0.00018 0.00061 0.00051 0.00062 0.00056 0.00046 0.00056 0.00056 0.00046 0.00057 0.00007 0.00003 0.00003 0.00005 0.00002 0.00001 0.00005 0.00002 0.00001 -0.00029 -0.00033 -0.00028 -0.00032 -0.00019 -0.00023 -0.00015 -0.00020 -0.00007 -0.00011 -0.00016 -0.00003 -0.00020 -0.00025 -0.00011 -0.00003 0.00000 -0.00006 0.00027 -0.00011 0.00007 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00020 -0.00006 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00003 0.00005 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00010 0.00009 -0.00008 0.00005 -0.00012 0.00018 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00008 -0.00011 0.00003 -0.00011 -0.00021 0.00004 -0.00009 0.00023 0.00014 -0.00004 0.00003 0.00006 -0.00003 -0.00001 0.00000 -0.00004 -0.00008 -0.00004 0.00016 0.00000 -0.00380 -0.00410 -0.00403 0.00056 0.00058 0.00058 0.00059 0.00062 0.00061 0.00054 0.00057 0.00056 0.00048 0.00047 0.00049 0.00043 0.00042 0.00045 0.00050 0.00049 0.00051 -0.00016 -0.00010 0.00014 -0.00018 -0.00011 0.00012 -0.00023 -0.00017 0.00007 0.00029 0.00032 0.00031 0.00029 0.00032 0.00031 0.00026 0.00030 0.00028 -0.00080 -0.00096 -0.00089 -0.00105 -0.00107 -0.00123 -0.00030 -0.00029 -0.00027 0.00008 0.00009 0.00012 -0.00020 -0.00019 -0.00016 3.57911 2.61662 2.65578 2.81866 2.36337 2.91814 2.92092 2.09874 2.09853 2.91286 2.09276 2.09103 2.91735 2.09577 2.09576 2.87075 2.09632 2.09104 2.09103 2.09101 2.08896 2.87676 2.08634 2.09154 2.08193 2.08373 1.66261 2.02387 1.96995 1.91172 1.91524 1.90421 1.90437 1.85476 1.95925 1.91546 1.91915 1.90948 1.90682 1.85049 1.97103 1.90484 1.90535 1.91249 1.91242 1.85403 1.97394 1.92504 1.94444 1.87702 1.89391 1.84367 1.93810 1.93769 1.94520 1.87828 1.88088 1.88089 2.13690 1.92808 2.21810 1.86210 1.90317 1.89388 1.95901 1.94622 1.89787 1.97716 1.89976 1.82551 1.93779 1.91785 1.90147 -1.02873 1.13603 -3.11698 0.00475 -3.12285 3.13517 -1.02854 1.03607 -3.13218 -1.00474 1.02436 1.02571 -3.13004 -1.10094 -1.00414 1.12330 -3.13079 -3.13611 -1.00441 1.01510 -1.00658 1.12512 -3.13855 1.01293 -3.13856 -1.11904 -3.07865 -0.97595 1.06568 1.07369 -3.10680 -1.06516 -0.94498 1.15771 -3.08384 -1.04708 1.04186 3.13885 3.10870 -1.08554 1.01145 1.08091 -3.11333 -1.01634 -2.94611 0.21029 1.20725 -1.91954 -0.77937 2.37704 1.15770 -0.98616 -3.09090 -0.92592 -3.06978 1.10866 -3.06037 1.07896 -1.02578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.008474 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.264904e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 27 9 10 9 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 11 23 24 25 26 1.894 1.3847 1.4054 1.4914 1.2507 1.5442 1.5457 1.1106 1.1105 1.5414 1.1074 1.1065 1.5438 1.109 1.109 1.519 1.1094 1.1065 1.1065 1.1065 1.1054 1.5223 1.104 1.1068 1.1017 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 9 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 2 2 3 2 2 2 11 11 23 1 1 1 10 10 25 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 27 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 3 7 7 11 23 24 23 24 24 10 25 26 25 26 26 95.2573 115.9619 112.8733 109.5339 109.7347 109.1024 109.1115 106.2676 112.258 109.7475 109.9626 109.4032 109.2509 106.0239 112.9301 109.1392 109.17 109.579 109.5741 106.2258 113.1044 110.2913 111.4128 107.5423 108.5204 105.6238 111.0442 111.0211 111.4533 107.6164 107.7673 107.7671 122.4307 110.4772 127.0864 106.6966 109.0557 108.5093 112.2482 111.4972 108.7321 113.2853 108.8463 104.591 111.0285 109.8853 108.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 23 23 23 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 25 26 3 7 11 23 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 1 25 26 1 25 26 1 25 -58.9393 65.0943 -178.5872 0.263 -178.9261 179.8501 -58.6962 59.5936 -179.4925 -57.6008 58.6583 58.7348 -179.3735 -63.1144 -57.5639 64.3278 -179.4131 -179.7133 -57.5753 58.1328 -57.6975 64.4405 -179.8514 58.0079 -179.8541 -64.146 -176.3842 -55.9123 61.0513 61.5282 -178.0 -61.0364 -54.13 66.3418 -176.6946 -60.0102 59.6756 179.8248 178.099 -62.2152 57.9339 61.9167 -178.3975 -58.2484 -168.7542 12.1038 69.2211 -109.9209 -44.5934 136.2646 66.3485 -56.486 -177.0803 -53.0563 -175.8908 63.5149 -175.3346 61.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.14939999999996 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089254 0.000000 5.067982 2.306559 0.000000 7.437323 4.888121 4.368826 0.000000 6.482083 3.716505 2.849327 1.531778 0.000000 8.820745 6.203501 5.243785 1.528759 2.525669 0.000000 5.067790 2.344521 2.432685 2.544291 1.528635 3.895851 0.000000 9.861788 7.406689 6.688358 2.520564 3.879544 1.520407 5.064070 0.000000 4.337630 1.366129 1.223300 3.900995 2.539099 5.064707 1.512783 6.380989 0.000000 2.764073 1.431254 2.715666 6.200153 4.900162 7.423694 3.678385 8.706372 2.366261 0.000000 1.819017 2.419449 4.215491 7.284405 6.131873 8.620549 4.748193 9.799948 3.679663 1.520435 0.000000 7.615817 5.038890 4.788020 1.096704 2.162532 2.161509 2.786991 2.767307 4.193936 6.392024 7.373122 0.000000 7.179298 4.988001 4.802688 1.096739 2.159927 2.159818 2.764857 2.738947 4.181563 6.340657 7.297514 1.765305 0.000000 6.570052 3.998450 2.799364 2.162691 1.097429 2.740139 2.155691 4.148555 2.771542 5.027717 6.329085 3.068184 2.517229 0.000000 7.015586 4.035643 2.765133 2.161018 1.097312 2.758589 2.158097 4.179115 2.768942 5.069855 6.389968 2.503372 3.065242 1.758163 0.000000 9.240244 6.420944 5.223688 2.162514 2.772080 1.096172 4.200787 2.147591 5.206169 7.560143 8.827994 2.500221 3.067193 3.085949 2.551548 0.000000 8.867521 6.359468 5.201281 2.163223 2.745592 1.096305 4.169066 2.144817 5.169370 7.490279 8.743206 3.068966 2.519183 2.502387 3.074516 1.764885 0.000000 5.288905 2.601147 3.101873 2.779892 2.158591 4.201049 1.095846 5.209987 2.123158 3.956758 4.845071 2.572737 3.096315 3.061798 2.503751 4.402352 4.717353 0.000000 4.679843 2.546058 3.126549 2.781690 2.154957 4.185793 1.096136 5.184510 2.125005 3.902698 4.767374 3.135123 2.550733 2.491434 3.060878 4.732064 4.356152 1.782472 0.000000 9.699257 7.503063 6.998403 2.783339 4.191951 2.168725 5.209902 1.094717 6.582218 8.833917 9.840198 3.137283 2.548846 4.357838 4.731579 3.066187 2.500156 5.423325 5.096919 0.000000 10.042565 7.555620 7.016625 2.781394 4.209843 2.168388 5.235184 1.094640 6.611918 8.894142 9.916117 2.577476 3.091981 4.720163 4.409021 2.504977 3.064037 5.149221 5.422587 1.774667 0.000000 10.828051 8.318213 7.388664 3.471195 4.678960 2.159196 5.985713 1.094435 7.216099 9.568882 10.728099 3.766373 3.746000 4.813589 4.847174 2.473842 2.472271 6.182200 6.153332 1.771906 1.772074 0.000000 2.976300 2.075118 2.669421 6.423391 5.054042 7.535233 4.014310 8.869077 2.636166 1.097007 2.164230 6.788020 6.515237 4.940173 5.275547 7.710359 7.441070 4.542932 4.141621 8.957886 9.184977 9.673477 0.000000 3.730410 2.066501 2.690826 6.466453 5.104902 7.607128 4.027512 8.941520 2.642006 1.096514 2.145257 6.582059 6.778810 5.309337 5.037013 7.585546 7.727774 4.177598 4.505573 9.196303 9.077365 9.759213 1.781426 0.000000 2.385080 2.673471 4.639972 7.332971 6.291839 8.726547 4.847769 9.833393 3.964967 2.157483 1.094584 7.257823 7.386153 6.666649 6.496538 8.895451 8.982256 4.694334 4.935905 9.907449 9.828120 10.797248 3.070561 2.482190 0.000000 2.407244 3.368164 4.827169 8.254974 7.025716 9.539938 5.712049 10.771804 4.509652 2.161419 1.093889 8.373020 8.303492 7.152879 7.209359 9.699205 9.614652 5.845593 5.777295 10.837657 10.913545 11.670264 2.505514 2.481775 1.776876 0.000000 1.341162 2.538119 4.694803 6.349602 5.563461 7.788187 4.106460 8.730848 3.725899 2.880256 2.380384 6.466916 6.033735 5.767326 6.188514 8.264310 7.918308 4.246732 3.606050 8.537481 8.860162 9.732892 3.285344 3.864867 2.601438 3.319097 0.000000 2.4123055 0.2559172 0.2377341 -9.93542 -9.90726 -9.88821 -9.88582 -9.88391 -9.87447 -7.67858 -5.70170 -5.69660 -5.68686 -1.03824 -0.95715 -0.75885 -0.73760 -0.70287 -0.66703 -0.62793 -0.58252 -0.54240 -0.52000 -0.51375 -0.46162 -0.45147 -0.43645 -0.42014 -0.41207 -0.39487 -0.38116 -0.37313 -0.36499 -0.36089 -0.35264 -0.32924 -0.31617 -0.31307 -0.29488 -0.28877 -0.28639 -0.27968 -0.27725 -0.26671 -0.23374 -0.20279 -0.04119 0.02099 0.03067 0.07421 0.08300 0.09113 0.10073 0.10842 0.11992 0.12817 0.14467 0.15109 0.15418 0.15905 0.17249 0.17470 0.18047 0.18213 0.18780 0.19461 0.20140 0.21257 0.21677 0.23313 0.24305 0.24751 0.25125 0.26205 0.26423 0.27434 0.28108 0.29097 0.30023 0.31075 0.31875 0.32575 0.33297 0.35197 0.36980 0.38040 0.40086 0.42949 0.43677 0.45103 0.45630 0.46505 0.49157 0.50632 0.51433 0.53356 0.54604 0.55628 0.59243 0.59381 0.68284 0.70639 0.71857 0.73211 0.77122 0.82480 0.84456 0.86940 0.88913 0.91734 0.93091 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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 -88.07411 -18.81578 -18.76514 -10.03034 -9.96191 -9.93542 -9.90726 -9.88821 -9.88582 -9.88391 -9.87447 -7.67858 -5.70170 -5.69660 -5.68686 -1.03824 -0.95715 -0.75885 -0.73760 -0.70287 -0.66703 -0.62793 -0.58252 -0.54240 -0.52000 -0.51375 -0.46162 -0.45147 -0.43645 -0.42014 -0.41207 -0.39487 -0.38116 -0.37313 -0.36499 -0.36089 -0.35264 -0.32924 -0.31617 -0.31307 -0.29488 -0.28877 -0.28639 -0.27968 -0.27725 -0.26671 -0.23374 -0.20279 -0.04119 0.02099 0.03067 0.07421 0.08300 0.09113 0.10073 0.10842 0.11992 0.12817 0.14467 0.15109 0.15418 0.15905 0.17249 0.17470 0.18047 0.18213 0.18780 0.19461 0.20140 0.21257 0.21677 0.23313 0.24305 0.24751 0.25125 0.26205 0.26423 0.27434 0.28108 0.29097 0.30023 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6.294180 1.786849 1.786841 0.000000 3.027359 2.125652 2.694482 6.535935 5.127465 7.664509 4.124034 9.045052 2.720682 1.104027 2.192957 6.893034 6.677482 5.012518 5.287733 7.774555 7.587929 4.673516 4.279118 9.186293 9.339935 9.858151 0.000000 3.850058 2.120719 2.703436 6.567339 5.211879 7.758654 4.108136 9.098373 2.719877 1.106811 2.185735 6.651924 6.891991 5.445053 5.130339 7.707587 7.918573 4.256027 4.556798 9.375092 9.193982 9.944916 1.796872 0.000000 2.479732 2.642051 4.647277 7.359898 6.325026 8.794959 4.853315 9.906976 3.980962 2.175979 1.101703 7.307481 7.366881 6.665535 6.586159 8.990486 9.040944 4.761716 4.818545 9.956140 9.906698 10.896316 3.106946 2.552579 0.000000 2.419768 3.388849 4.872788 8.350651 7.109608 9.670237 5.791450 10.924312 4.585478 2.162230 1.102647 8.470083 8.398978 7.224087 7.294858 9.812054 9.753707 5.958563 5.802932 11.003305 11.052572 11.842988 2.556425 2.516333 1.793996 0.000000 1.384656 2.618740 4.723599 6.480000 5.618021 7.884410 4.245232 8.902815 3.798271 2.957251 2.446447 6.720293 6.129241 5.664817 6.283666 8.375950 7.912274 4.572256 3.637497 8.694016 9.117519 9.887143 3.265300 3.988604 2.725142 3.356397 0.000000 2.3204449 0.2451020 0.2287661 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4602 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.97D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.967698096452 -861.961845304549 0.005852791903 -862.157266559187 -0.195421254638 -862.111862287954 0.045404271233 -862.252496972815 -0.140634684861 -862.265018995149 -0.012522022334 -862.265515213087 -0.000496217938 -862.265551369854 -0.000036156767 -862.265554795950 -0.000003426096 -862.265566222012 -0.000011426062 -862.265566371093 -0.000000149082 -862.265566351872 0.000000019221 -862.265566384804 -0.000000032932 -862.265566387670 -0.000000002866 -862.265566387934 -0.000000000265 -862.265566387936 -0.000000000001 -862.265566387936 0.000000000000 -862.265566388 17 8.596241210785e+02 -3.401142743924e+03 9.932216363839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44907400e-01 1.74516919e-01 -6.68308296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025081844 0.017187083 0.024867236 0.005058516 0.019088672 -0.008646448 0.007215487 -0.038943400 0.012663908 0.004710695 -0.008078222 0.003619309 0.002003757 0.000050245 -0.001274216 0.000371605 0.004646915 -0.001827290 -0.004566314 -0.004946513 0.001932384 -0.006225357 -0.000997747 0.000733869 -0.031228040 0.030649269 -0.006612342 0.028368400 -0.017457131 0.001564980 -0.012685192 -0.007309666 -0.013670392 -0.000941743 0.002857085 -0.007778739 0.000000100 0.007772441 0.003422324 -0.000152231 -0.002383617 0.005655234 -0.000485112 -0.005830398 -0.002130959 0.000405878 -0.007371382 -0.002985225 0.001815822 -0.003263720 0.006983825 0.001353581 0.006079065 -0.006055921 0.002517592 0.007972327 -0.000508937 -0.000046738 0.006593334 0.003208519 -0.001286552 0.002743756 -0.006834606 -0.007907953 -0.001049632 0.001253947 0.000196426 -0.002636043 0.005046570 -0.000599787 -0.008015346 -0.002135632 0.001225548 -0.002502168 -0.007182717 0.003497304 -0.001010967 0.003205064 -0.017697538 0.006155762 -0.006513745 0.038943400 0.010346768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.276748205034 -862.276855335360 -0.000107130327 -862.276855787461 -0.000000452100 -862.276787973271 0.000067814190 -862.276785174156 0.000002799115 -862.276788262225 -0.000003088069 -862.276788330263 -0.000000068038 -862.276788348372 -0.000000018108 -862.276788348651 -0.000000000279 -862.276788348645 0.000000000006 -862.276788348650 -0.000000000005 -862.276788349 11 8.588505829385e+02 -3.374522367626e+03 9.804655852710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -88.078711 -18.810808 -18.765501 -10.032655 -9.966383 -9.940764 -9.917234 -9.896600 -9.892946 -9.891098 -9.881531 -7.680703 -5.703948 -5.699417 -5.689104 -1.011180 -0.934779 -0.745311 -0.731581 -0.696383 -0.657649 -0.626811 -0.574876 -0.545028 -0.518063 -0.507362 -0.449873 -0.447686 -0.430398 -0.410992 -0.404581 -0.390626 -0.376694 -0.368448 -0.363382 -0.356683 -0.346521 -0.325901 -0.318445 -0.312307 -0.295651 -0.289866 -0.288664 -0.281911 -0.278763 -0.262465 -0.231827 -0.203882 -0.049848 -0.000285 0.017029 0.056353 0.077769 0.086853 0.095850 0.103593 0.115619 0.124383 0.137257 0.143677 0.153353 0.153853 0.165888 0.168983 0.172163 0.177179 0.180011 0.187210 0.191565 0.200715 0.208055 0.226885 0.236081 0.243708 0.250816 0.256693 0.258312 0.274204 0.283307 0.286336 0.299867 0.304308 0.315660 0.324897 0.327180 0.344131 0.368054 0.373771 0.390607 0.414035 0.438440 0.441520 0.452975 0.465599 0.476164 0.489068 0.503694 0.506690 0.532447 0.557820 0.591206 0.598148 0.685172 0.696279 0.708946 0.728080 0.767048 0.821242 0.841522 0.863953 0.888517 0.913713 0.925021 0.936259 0.953648 0.988484 0.993305 1.007355 1.014314 1.050512 1.065432 1.081921 1.087162 1.091490 1.132090 1.136944 1.149015 1.178074 1.200309 1.219525 1.241562 1.352929 1.475003 1.639668 1.724006 5.116512 5.148397 5.151748 7.315562 22.394107 22.475476 22.519745 22.584142 22.594464 22.633965 22.666466 22.673783 41.499185 41.535925 191.538929 121.096287 29.115797 29.117044 15.957271 15.959113 15.957126 15.955826 15.958098 15.958381 15.958861 15.957724 18.391148 17.451756 17.458471 17.473240 2.484956 2.809921 1.569635 1.456063 1.464147 1.881761 1.593347 1.653216 1.509000 1.230837 1.652310 1.408084 1.185733 0.925344 1.981883 1.108222 1.378225 1.272270 1.239402 1.291747 1.335339 1.309401 1.399054 1.289824 2.039148 1.130967 1.659462 1.384667 1.460394 1.037363 2.257422 2.424528 1.835471 2.252477 1.942624 1.661431 2.094587 1.151982 1.025690 1.290938 1.054746 1.224847 1.086636 1.145742 1.280793 1.212159 1.204404 1.677296 0.978192 1.321137 0.911067 1.172804 1.727640 1.672156 1.385388 1.410524 1.327661 1.387639 1.422489 1.327081 1.549407 1.411588 1.239960 1.373460 1.561098 1.095067 1.496233 1.321243 1.414990 1.705806 1.888350 1.685595 1.729561 2.061844 2.576254 1.772091 2.377302 2.079271 1.169169 2.293453 2.635623 3.286796 2.677128 2.430616 2.577240 2.458429 1.930880 2.339092 2.387739 2.433806 2.536553 2.565006 2.793181 2.834518 2.999285 3.007714 2.940352 2.898108 2.837144 2.882000 3.085367 3.092488 2.587036 2.781116 2.771092 2.619290 2.572126 2.628894 2.604711 2.564354 2.566025 2.768863 2.596567 2.719173 2.735866 2.728554 2.783131 2.817220 5.062118 5.336144 13.846524 13.890162 13.878093 29.665797 57.406100 57.406566 57.413480 57.405843 57.386029 57.394479 57.381133 57.370814 105.850470 105.841564 495.061496 8.588505829385D+02 PT1359.700S Mon May 1 08:17:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O C C C C C C C C H H H H H H H H H H H H H H H H 0.004960 -0.237792 -0.209162 -0.345435 -0.370595 -0.366419 -0.532797 -0.700103 0.233356 -0.206192 -0.754543 0.191038 0.188385 0.213673 0.216067 0.203607 0.203039 0.243119 0.242163 0.211477 0.211172 0.219564 0.246969 0.227613 0.275015 0.275010 0.116811 0.00000 -9.94076 -9.91723 -9.89660 -9.89295 -9.89110 -9.88153 -7.68070 -5.70395 -5.69942 -5.68910 -1.01118 -0.93478 -0.74531 -0.73158 -0.69638 -0.65765 -0.62681 -0.57488 -0.54503 -0.51806 -0.50736 -0.44987 -0.44769 -0.43040 -0.41099 -0.40458 -0.39063 -0.37669 -0.36845 -0.36338 -0.35668 -0.34652 -0.32590 -0.31844 -0.31231 -0.29565 -0.28987 -0.28866 -0.28191 -0.27876 -0.26246 -0.23183 -0.20388 -0.04985 -0.00029 0.01703 0.05635 0.07777 0.08685 0.09585 0.10359 0.11562 0.12438 0.13726 0.14368 0.15335 0.15385 0.16589 0.16898 0.17216 0.17718 0.18001 0.18721 0.19156 0.20071 0.20805 0.22689 0.23608 0.24371 0.25082 0.25669 0.25831 0.27420 0.28331 0.28634 0.29987 0.30431 0.31566 0.32490 0.32718 0.34413 0.36805 0.37377 0.39061 0.41403 0.43844 0.44152 0.45297 0.46560 0.47616 0.48907 0.50369 0.50669 0.53245 0.55782 0.59121 0.59815 0.68517 0.69628 0.70895 0.72808 0.76705 0.82124 0.84152 0.86395 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0.28859 0.50570 0.25110 0.50737 0.24876 0.51084 0.27967 0.51085 0.27982 0.51120 0.27086 0.50912 0.24079 0.51070 0.25894 0.50802 0.21951 0.50721 0.22900 0.49130 0.39070 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 S O O C C C C C C C C H H H H H H H H H H H H H H H H -0.027791 -0.274236 -0.232850 -0.336692 -0.364508 -0.355729 -0.516641 -0.693141 0.252300 -0.198949 -0.704389 0.184577 0.185959 0.208611 0.219147 0.198192 0.197597 0.243204 0.243871 0.209484 0.209332 0.217943 0.250092 0.230359 0.272467 0.263788 0.118001 0.00000 -3.61355388e-01 2.41990209e-01 -6.41993003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9185 0.6151 -1.6318 1.9709 -76.2852 -82.2209 -75.8067 -7.9924 -5.8430 1.2211 1.8191 -4.1166 2.2976 -7.9924 -5.8430 1.2211 -87.5465 -31.6925 -19.4517 -35.6420 -69.5661 -31.6299 -30.3115 -16.2606 -6.2878 -4.0717 -5781.2618 -586.4746 -202.9471 -377.8875 -222.8943 -151.7411 -21.4500 -92.9926 -44.1807 -1110.8515 -997.6187 -126.3096 -34.4858 -31.3956 -54.2602 0 -862.2767883 3.167E-9 2.728E-5 1.3524225,-3.0606226,1.7082002,-5.942176,-4.3441354,0.907882 C01 [X(C8H16O2S1)] -0.3613554 0.2419902 -0.641993 @ -0.000006411 -0.000029446 -0.000037902 -0.000106052 0.000037007 0.000023089 -0.000003214 0.000048359 0.000001181 -0.000011518 0.000019694 -0.000005130 0.000022981 -0.000013052 0.000009202 0.000005347 -0.000004475 0.000005231 -0.000056852 0.000056516 -0.000035901 -0.000001239 0.000006633 -0.000003359 0.000086478 -0.000078907 0.000001850 0.000083668 -0.000075289 -0.000016368 -0.000010547 0.000046567 0.000037580 -0.000000070 -0.000008411 -0.000003022 0.000003138 0.000004185 -0.000005063 -0.000004718 0.000006855 0.000008409 -0.000000970 -0.000005002 0.000004349 -0.000001187 -0.000001390 0.000004636 -0.000000718 0.000012621 0.000006648 0.000004992 -0.000010334 0.000006095 0.000007310 -0.000006006 0.000007860 0.000002103 0.000008920 -0.000004513 -0.000000149 -0.000004761 -0.000005429 -0.000003821 0.000001618 0.000005889 -0.000003766 0.000019461 0.000015965 -0.000009527 -0.000002556 0.000008764 -0.000002666 -0.000015648 -0.000014294 0.000008948 -0.000018509 -0.000005908 -0.000001540 0.000005349 -0.000009859 160.14939999999996 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000031568 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.14939999999996 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6252.inp" -scrdir="/scratch/" chk=000031568-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 000031568 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 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 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| 0.000140 0.000046 0.083372 0.031898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.352264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.9294481804 150 340 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 160.14939999999996 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218831 0.000000 5.170713 2.329103 0.000000 7.646427 4.962122 4.441037 0.000000 6.626074 3.774418 2.919366 1.544180 0.000000 9.012493 6.307362 5.367169 1.545670 2.574694 0.000000 5.274712 2.403400 2.482536 2.561943 1.541404 3.946223 0.000000 10.122112 7.536187 6.828357 2.575209 3.954663 1.543782 5.137139 0.000000 4.490675 1.405413 1.250699 3.923193 2.553619 5.127539 1.519030 6.464487 0.000000 2.860825 1.491424 2.743918 6.322055 5.002164 7.575362 3.787546 8.886275 2.456570 0.000000 1.893999 2.417946 4.231709 7.356966 6.186817 8.720555 4.805203 9.926642 3.725591 1.522333 0.000000 7.900171 5.123718 4.799616 1.110610 2.182844 2.178557 2.797785 2.798428 4.195050 6.509468 7.464199 0.000000 7.383445 5.057368 4.934291 1.110494 2.185347 2.178589 2.791612 2.800970 4.229334 6.479551 7.360269 1.776969 0.000000 6.607505 4.031454 2.966480 2.183231 1.107436 2.805344 2.176356 4.248099 2.815792 5.123052 6.351560 3.099439 2.548406 0.000000 7.165301 4.102268 2.735944 2.185305 1.106513 2.816602 2.173701 4.253896 2.755811 5.150697 6.458862 2.540059 3.102294 1.768417 0.000000 9.420396 6.512068 5.268813 2.177860 2.796599 1.109025 4.233953 2.181895 5.232173 7.677578 8.920422 2.532907 3.092467 3.117497 2.582833 0.000000 8.994489 6.462694 5.395445 2.178261 2.801472 1.109028 4.232050 2.181834 5.262732 7.655351 8.836407 3.092770 2.531432 2.575458 3.139948 1.774041 0.000000 5.613462 2.713580 3.103712 2.786297 2.189203 4.238410 1.109359 5.249265 2.134002 4.094948 4.959014 2.562440 3.093711 3.099787 2.559300 4.443664 4.770679 0.000000 4.829013 2.539044 3.240079 2.842662 2.201295 4.277762 1.106525 5.308392 2.144683 3.985380 4.754284 3.180769 2.618680 2.541931 3.104545 4.806472 4.456669 1.765297 0.000000 9.967387 7.641329 7.193979 2.844607 4.282623 2.198737 5.297358 1.106516 6.694178 9.039691 9.971785 3.163705 2.617239 4.478551 4.821280 3.108724 2.547713 5.461891 5.235686 0.000000 10.352800 7.680572 7.097262 2.841638 4.277531 2.198439 5.296061 1.106509 6.667681 9.056099 10.043817 2.611149 3.163281 4.811750 4.474785 2.549387 3.108528 5.173344 5.535301 1.786011 0.000000 11.078699 8.464972 7.554914 3.538082 4.771908 2.203068 6.076949 1.105419 7.321274 9.765606 10.871034 3.814074 3.817406 4.933107 4.940969 2.527837 2.529745 6.242936 6.294180 1.786849 1.786841 0.000000 3.027358 2.125651 2.694483 6.535935 5.127464 7.664509 4.124034 9.045052 2.720682 1.104027 2.192957 6.893034 6.677482 5.012518 5.287732 7.774555 7.587928 4.673516 4.279118 9.186293 9.339934 9.858151 0.000000 3.850058 2.120720 2.703436 6.567339 5.211879 7.758654 4.108136 9.098373 2.719877 1.106812 2.185735 6.651924 6.891990 5.445053 5.130338 7.707587 7.918572 4.256027 4.556798 9.375093 9.193981 9.944916 1.796872 0.000000 2.479732 2.642051 4.647278 7.359898 6.325026 8.794959 4.853315 9.906976 3.980963 2.175980 1.101703 7.307482 7.366881 6.665535 6.586159 8.990487 9.040944 4.761717 4.818545 9.956140 9.906698 10.896316 3.106947 2.552580 0.000000 2.419768 3.388849 4.872788 8.350651 7.109608 9.670237 5.791450 10.924312 4.585479 2.162230 1.102648 8.470084 8.398978 7.224087 7.294858 9.812054 9.753707 5.958563 5.802932 11.003306 11.052572 11.842988 2.556425 2.516334 1.793997 0.000000 1.384656 2.618740 4.723599 6.480000 5.618021 7.884411 4.245232 8.902814 3.798272 2.957251 2.446446 6.720293 6.129240 5.664817 6.283666 8.375950 7.912274 4.572257 3.637497 8.694016 9.117519 9.887143 3.265300 3.988605 2.725143 3.356397 0.000000 C8H16O2S 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 0 160.14939999999996 AuxInfo=1/0/N:8,6,4,5,7,10,11,9,3,2,1/CRV:8.3,9.1/rA:27SOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s7;s2;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3204453 0.2451020 0.2287661 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= 5253 NPrTT= 25478 LenC2= 4602 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.97D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -861.990440994906 -861.952092118756 0.038348876151 -862.154135289578 -0.202043170822 -862.097563265899 0.056572023679 -862.250008208655 -0.152444942757 -862.276168501859 -0.026160293204 -862.276608549066 -0.000440047207 -862.276673826216 -0.000065277150 -862.276679944706 -0.000006118490 -862.276764517625 -0.000084572919 -862.276764598750 -0.000000081125 -862.276764525829 0.000000072921 -862.276764661266 -0.000000135436 -862.276764669334 -0.000000008069 -862.276764669674 -0.000000000339 -862.276764669681 -0.000000000007 -862.276764669699 -0.000000000018 -862.276764670 17 8.588506172213e+02 -3.374522453071e+03 9.804656229992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943331. IVT= 88456 IEndB= 88456 NGot= 2818572288 MDV= 2754350358 LenX= 2754350358 LenY= 2754327417 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.20D+02 3.61D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 3.97D+01 1.47D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 9.71D-02 4.36D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 5.65D-05 8.43D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 5.17D-09 6.70D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 2.61D-13 7.07D-08. 1 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 1.01D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.356 0.784 103.815 -0.835 1.667 84.057 176.573 -4.492 188.850 -1.854 -1.539 143.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.700S Mon May 1 08:19:08 2017 -88.07871 -18.81082 -18.76550 -10.03266 -9.96639 -9.94076 -9.91723 -9.89660 -9.89294 -9.89109 -9.88153 -7.68070 -5.70395 -5.69942 -5.68911 -1.01118 -0.93478 -0.74531 -0.73158 -0.69638 -0.65765 -0.62681 -0.57488 -0.54503 -0.51806 -0.50736 -0.44987 -0.44769 -0.43039 -0.41099 -0.40458 -0.39063 -0.37669 -0.36845 -0.36338 -0.35668 -0.34652 -0.32590 -0.31844 -0.31231 -0.29565 -0.28987 -0.28866 -0.28191 -0.27876 -0.26247 -0.23183 -0.20388 -0.04985 -0.00028 0.01703 0.05635 0.07776 0.08685 0.09585 0.10359 0.11562 0.12438 0.13725 0.14368 0.15335 0.15385 0.16588 0.16898 0.17216 0.17718 0.18001 0.18721 0.19156 0.20072 0.20805 0.22688 0.23608 0.24370 0.25080 0.25668 0.25829 0.27420 0.28331 0.28633 0.29986 0.30430 0.31565 0.32489 0.32718 0.34413 0.36804 0.37377 0.39059 0.41403 0.43844 0.44151 0.45295 0.46561 0.47616 0.48907 0.50369 0.50669 0.53245 0.55782 0.59119 0.59815 0.68517 0.69629 0.70896 0.72806 0.76705 0.82125 0.84152 0.86396 0.88852 0.91371 0.92503 0.93626 0.95365 0.98849 0.99331 1.00736 1.01431 1.05052 1.06543 1.08192 1.08715 1.09148 1.13209 1.13695 1.14902 1.17808 1.20031 1.21952 1.24156 1.35293 1.47501 1.63967 1.72399 5.11651 5.14839 5.15175 7.31555 22.39410 22.47548 22.51975 22.58415 22.59447 22.63397 22.66647 22.67379 41.49918 41.53592 191.53893 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 S O O C C C C C C C C H H H H H H H H H H H H H H H H -0.027749 -0.274196 -0.232830 -0.336676 -0.364458 -0.355718 -0.516668 -0.693146 0.252257 -0.199041 -0.704380 0.184570 0.185951 0.208599 0.219129 0.198183 0.197597 0.243203 0.243878 0.209486 0.209330 0.217944 0.250128 0.230350 0.272467 0.263788 0.118000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C C C C C 0.090251 -0.274196 -0.232830 0.033845 0.063271 0.040062 -0.029588 -0.056386 0.252257 0.281438 -0.168125 0.00000 -3.66524184e-01 -1.49095514e-01 6.66861747e-01 1.39356137e+02 7.84284066e-01 1.03815385e+02 -8.34788356e-01 1.66740789e+00 8.40572612e+01 -19.3008 -4.7401 -0.0003 0.0004 0.0015 5.1369 10.6514 34.5402 38.2560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.8512 34.4128 38.1038 61.2232 72.4100 95.3598 122.5349 148.1073 182.9775 220.5763 227.7113 251.6510 268.9747 298.3110 388.8691 417.5161 476.0106 551.2767 618.3381 679.6445 723.9796 729.8351 751.4829 832.3338 839.5010 885.9134 922.1779 955.9520 968.0352 1001.9280 1017.1847 1065.1744 1071.7881 1074.9557 1101.6872 1113.8138 1131.3052 1184.1687 1198.3759 1230.8004 1244.4915 1255.4205 1287.5418 1291.2000 1295.4925 1306.4845 1347.4956 1357.5709 1365.8798 1389.4474 1433.6864 1438.6664 1457.1013 1464.1456 1469.3114 1476.6978 1479.3726 1487.9498 1647.8296 2445.3344 2951.5673 2969.4960 2972.2243 2980.7368 2992.4701 2994.4989 3002.4692 3022.2607 3033.7799 3041.5601 3061.2369 3069.3901 3072.5143 3078.1416 3115.4748 2.1906 5.2267 3.9260 3.8999 3.5323 1.7459 2.4078 2.9754 4.7377 3.0544 1.1117 1.3118 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