Gaussian 09 GINC-KIMIK2026 CBGUSER 000285585 EM64L-G09RevD.01 28-Mar-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 242.19029999999987 0 1 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16734.inp" -scrdir="/scratch/" chk=000285585.chk nprocshared=4 mem=7GB #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 000285585 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 17 13 16 12 7 7 6 12 27 14 16 9 10 11 12 18 19 20 21 22 23 24 25 26 14 15 28 17 29 17 30 1.7431 1.7311 1.2023 1.2192 1.2228 1.3546 1.4458 1.0276 1.3127 1.4402 1.5329 1.5339 1.5329 1.5563 1.0981 1.0938 1.0986 1.0947 1.0986 1.0985 1.0986 1.098 1.0938 1.4499 1.3771 1.0997 1.4278 1.0875 1.3768 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 6 6 12 5 3 3 4 9 9 9 10 10 11 8 8 8 18 18 19 8 8 8 21 21 22 8 8 8 24 24 25 2 2 5 1 1 14 6 6 13 13 13 17 1 1 7 15 15 16 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 12 27 27 14 4 16 16 10 11 12 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 14 15 15 13 28 28 17 29 29 7 17 17 16 30 30 91.7145 118.5302 121.7739 119.6959 119.9318 125.3216 118.6407 116.0377 110.0777 111.4741 109.057 110.0425 106.8215 109.2466 111.6708 113.1607 110.6736 107.6581 106.64 106.693 111.6171 111.6477 111.6625 107.71 107.7151 106.2162 110.6629 111.69 113.1675 106.6284 106.647 107.6976 121.6659 125.0747 113.2593 118.9844 110.86 130.1556 117.2686 126.1204 116.6109 113.3275 123.6242 123.0482 118.6976 111.9068 129.3955 112.1911 123.5249 124.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 16 16 13 13 12 27 6 6 27 27 5 5 3 3 4 4 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 1 1 15 15 1 1 14 14 13 13 29 29 1 1 7 7 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 13 13 16 16 6 6 12 12 12 12 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 14 15 7 17 14 14 2 8 2 8 13 28 1 17 1 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 5 2 5 2 5 6 28 6 28 17 29 17 29 16 30 16 30 15 30 15 30 179.998 -0.002 -179.9991 0.0018 -179.9812 -0.028 -0.0018 -179.9334 -179.956 0.1124 -179.9905 0.0057 179.9878 -0.0133 -0.0108 179.9881 -63.8362 174.4952 54.8025 173.759 52.0904 -67.6024 53.0515 -68.6171 171.6901 -61.3694 59.2492 177.9952 61.8766 -177.5047 -58.7588 -179.6427 -59.024 59.7219 68.3006 -173.07 -51.3303 -54.1245 64.5049 -173.7553 -171.103 -52.4736 69.2661 -118.1396 61.7893 0.799 -179.2721 119.7978 -60.2734 179.9295 -0.0671 -0.0705 179.933 0.0018 -179.9955 -179.9982 0.0045 -0.0005 179.9984 179.9968 -0.0043 -0.0011 -180.0 180.0 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7106 LenP2D= 22799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00313 0.00319 0.00330 0.01087 0.01160 0.01350 0.01430 0.01611 0.01693 0.01762 0.01895 0.01958 0.01993 0.02094 0.02185 0.02846 0.03787 0.04789 0.05144 0.05287 0.05334 0.05509 0.05573 0.05605 0.05650 0.05654 0.09998 0.14463 0.15073 0.15185 0.15613 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16027 0.16069 0.16141 0.20506 0.21387 0.22064 0.22786 0.23932 0.24786 0.24971 0.25000 0.25108 0.25442 0.25655 0.27233 0.28975 0.29031 0.29289 0.30185 0.30908 0.32342 0.33756 0.33838 0.33842 0.33861 0.33895 0.33902 0.34044 0.34345 0.34381 0.34480 0.35100 0.35159 0.38380 0.38552 0.40185 0.43146 0.46403 0.49430 0.55162 0.65831 0.74801 0.94795 1.01111 RFO step: Lambda=-4.22018421D-07. 1 2 0.00120260 0.00000087 0.00000103 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.42175 3.40097 2.36736 2.45063 2.45728 2.58987 2.68817 1.94993 2.50073 2.71288 2.94521 2.92393 2.94480 2.93684 2.08748 2.09133 2.08833 2.08854 2.08451 2.08472 2.08831 2.08749 2.09147 2.73507 2.65693 2.09311 2.68807 2.06271 2.63723 2.06191 1.54784 2.10748 2.10502 2.07068 2.05709 2.17750 2.05335 2.05233 1.90997 1.92186 1.91667 1.90983 1.88491 1.92018 1.93874 1.97035 1.90828 1.88489 1.88481 1.87379 1.91375 1.93934 1.93945 1.89927 1.89889 1.87199 1.90786 1.93914 1.97121 1.88469 1.87268 1.88520 2.12551 2.17481 1.98287 2.08406 1.95203 2.24710 2.07684 2.14840 2.05795 1.98327 2.12155 2.17836 2.09114 1.97554 2.21650 1.96609 2.18446 2.13263 -3.14159 -0.00006 -3.14154 0.00002 -3.14085 -0.00041 0.00058 -3.13895 -3.13989 0.00377 -3.14097 -0.00003 -3.14140 0.00023 -0.00037 3.14126 -1.08219 3.08076 0.99622 3.10107 0.98083 -1.10370 0.98403 -1.13621 3.06244 -1.05223 1.04806 3.13107 1.05503 -3.12787 -1.04486 -3.13811 -1.03782 1.04519 1.10713 -3.09781 -0.97627 -0.99288 1.08537 -3.07627 -3.06111 -0.98287 1.13868 -2.06750 1.07196 0.01414 -3.12959 2.09764 -1.04609 3.14131 0.00033 -0.00022 -3.14119 0.00008 3.14157 -3.14158 -0.00009 -0.00006 3.14156 -3.14155 0.00007 0.00002 3.14158 3.14157 -0.00005 0.00003 0.00014 0.00000 0.00017 0.00015 -0.00007 0.00005 0.00000 -0.00011 0.00020 0.00001 0.00003 0.00007 0.00010 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00013 0.00010 -0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00004 0.00005 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00006 0.00004 -0.00010 -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 -0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 0.00036 0.00014 0.00002 0.00009 -0.00014 -0.00006 0.00003 -0.00002 0.00068 0.00011 0.00022 0.00015 -0.00008 -0.00004 0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00000 -0.00004 0.00002 -0.00010 -0.00007 0.00007 0.00017 0.00002 -0.00023 -0.00001 -0.00029 0.00016 0.00003 -0.00019 -0.00006 0.00028 -0.00013 -0.00017 -0.00012 -0.00011 0.00014 -0.00012 -0.00004 0.00024 -0.00010 0.00000 -0.00011 0.00000 0.00017 0.00006 -0.00006 -0.00011 -0.00008 0.00007 0.00005 0.00014 -0.00011 -0.00008 0.00003 0.00014 0.00000 0.00003 -0.00003 -0.00005 0.00007 0.00016 0.00003 -0.00019 0.00012 -0.00018 0.00006 0.00005 -0.00028 0.00023 0.00012 0.00026 -0.00039 -0.00006 0.00010 -0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00012 0.00010 0.00012 0.00011 -0.00017 0.00004 -0.00031 -0.00030 0.00029 0.00030 0.00095 0.00101 0.00102 0.00123 0.00130 0.00130 0.00091 0.00098 0.00098 0.00033 0.00031 0.00036 0.00005 0.00003 0.00008 0.00025 0.00023 0.00028 -0.00088 -0.00083 -0.00082 -0.00060 -0.00054 -0.00054 -0.00063 -0.00057 -0.00057 -0.00027 -0.00025 -0.00036 -0.00034 -0.00038 -0.00036 0.00015 -0.00006 0.00013 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00040 0.00009 -0.00011 0.00009 0.00005 0.00000 0.00018 -0.00002 -0.00011 0.00007 -0.00004 -0.00007 0.00007 0.00033 0.00003 0.00005 0.00008 0.00007 0.00003 0.00004 0.00007 0.00003 0.00004 0.00006 0.00018 0.00005 -0.00001 -0.00001 0.00014 0.00000 0.00002 -0.00009 0.00005 0.00004 -0.00025 0.00014 -0.00017 0.00003 -0.00008 0.00007 -0.00010 -0.00006 -0.00004 0.00021 0.00003 -0.00004 0.00004 0.00005 -0.00007 -0.00002 0.00002 0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00008 0.00004 0.00006 -0.00011 -0.00012 0.00003 -0.00008 0.00011 -0.00003 0.00002 0.00015 -0.00016 -0.00001 0.00003 -0.00001 -0.00011 0.00021 -0.00009 0.00013 -0.00005 -0.00008 0.00000 -0.00007 0.00007 0.00005 0.00015 -0.00008 -0.00010 -0.00001 0.00008 0.00031 -0.00004 0.00022 -0.00013 -0.00070 0.00013 -0.00001 0.00001 -0.00004 -0.00002 -0.00053 -0.00059 -0.00057 -0.00045 -0.00051 -0.00049 -0.00068 -0.00074 -0.00073 -0.00021 -0.00023 -0.00023 -0.00021 -0.00024 -0.00023 -0.00002 -0.00004 -0.00004 0.00060 0.00054 0.00065 0.00069 0.00064 0.00075 0.00065 0.00060 0.00070 -0.00159 -0.00123 -0.00176 -0.00141 -0.00174 -0.00138 0.00054 -0.00025 0.00043 -0.00036 -0.00017 -0.00005 -0.00006 0.00006 0.00010 0.00010 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00031 0.00045 0.00003 0.00011 0.00013 -0.00013 0.00012 0.00001 -0.00013 0.00074 0.00007 0.00015 0.00023 0.00025 -0.00002 0.00007 0.00009 0.00010 -0.00002 0.00000 0.00007 -0.00001 0.00006 -0.00004 0.00010 0.00012 0.00016 0.00001 -0.00009 0.00000 -0.00027 0.00007 0.00008 -0.00014 -0.00031 0.00043 -0.00029 -0.00013 -0.00020 -0.00004 0.00003 -0.00018 -0.00007 0.00045 -0.00007 -0.00004 -0.00006 0.00005 0.00009 0.00004 -0.00004 -0.00010 -0.00004 0.00003 0.00003 0.00012 -0.00003 -0.00004 0.00009 0.00004 -0.00012 0.00006 -0.00010 0.00006 0.00004 0.00017 0.00018 -0.00035 0.00011 -0.00015 0.00005 -0.00006 -0.00008 0.00014 0.00025 0.00021 -0.00046 -0.00006 0.00003 0.00003 0.00007 0.00018 -0.00010 -0.00012 -0.00003 0.00006 0.00043 0.00006 0.00034 -0.00002 -0.00088 0.00017 -0.00032 -0.00029 0.00025 0.00028 0.00042 0.00042 0.00044 0.00078 0.00079 0.00081 0.00023 0.00023 0.00026 0.00012 0.00007 0.00013 -0.00016 -0.00020 -0.00015 0.00023 0.00019 0.00025 -0.00029 -0.00028 -0.00017 0.00009 0.00009 0.00021 0.00002 0.00002 0.00014 -0.00186 -0.00149 -0.00212 -0.00175 -0.00212 -0.00175 0.00069 -0.00031 0.00055 -0.00044 -0.00021 -0.00006 -0.00008 0.00007 0.00012 0.00012 -0.00004 -0.00003 0.00003 0.00003 0.00000 0.00000 3.42206 3.40142 2.36739 2.45075 2.45741 2.58974 2.68829 1.94994 2.50060 2.71363 2.94527 2.92409 2.94502 2.93709 2.08747 2.09140 2.08842 2.08864 2.08449 2.08472 2.08838 2.08748 2.09152 2.73504 2.65703 2.09323 2.68823 2.06273 2.63714 2.06191 1.54757 2.10755 2.10509 2.07054 2.05677 2.17793 2.05306 2.05220 1.90977 1.92182 1.91671 1.90966 1.88484 1.92063 1.93867 1.97032 1.90822 1.88494 1.88490 1.87383 1.91371 1.93924 1.93941 1.89930 1.89892 1.87211 1.90783 1.93910 1.97129 1.88473 1.87256 1.88526 2.12540 2.17487 1.98291 2.08423 1.95221 2.24674 2.07695 2.14824 2.05800 1.98321 2.12147 2.17850 2.09139 1.97576 2.21604 1.96603 2.18449 2.13266 -3.14152 0.00013 3.14155 -0.00010 -3.14088 -0.00035 0.00100 -3.13889 -3.13955 0.00375 3.14134 0.00014 3.14146 -0.00006 -0.00012 3.14153 -1.08178 3.08118 0.99667 3.10185 0.98162 -1.10289 0.98425 -1.13598 3.06270 -1.05211 1.04814 3.13120 1.05487 -3.12807 -1.04500 -3.13788 -1.03763 1.04543 1.10684 -3.09809 -0.97644 -0.99279 1.08546 -3.07607 -3.06110 -0.98284 1.13881 -2.06936 1.07047 0.01202 -3.13133 2.09552 -1.04783 -3.14119 0.00002 0.00034 3.14155 -0.00013 3.14151 3.14152 -0.00002 0.00006 -3.14150 -3.14159 0.00004 0.00005 -3.14158 3.14158 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000041 0.005217 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.550022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 17 13 16 12 7 7 6 12 27 14 16 9 10 11 12 18 19 20 21 22 23 24 25 26 14 15 28 17 29 17 30 1.8107 1.7997 1.2528 1.2968 1.3003 1.3705 1.4225 1.0319 1.3233 1.4356 1.5585 1.5473 1.5583 1.5541 1.1046 1.1067 1.1051 1.1052 1.1031 1.1032 1.1051 1.1047 1.1068 1.4473 1.406 1.1076 1.4225 1.0915 1.3956 1.0911 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 6 6 12 5 3 3 4 9 9 9 10 10 11 8 8 8 18 18 19 8 8 8 21 21 22 8 8 8 24 24 25 2 2 5 1 1 14 6 6 13 13 13 17 1 1 7 15 15 16 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 12 27 27 14 4 16 16 10 11 12 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 14 15 15 13 28 28 17 29 29 7 17 17 16 30 30 88.6847 120.7499 120.6087 118.6413 117.8625 124.7617 117.6484 117.5899 109.433 110.1143 109.8172 109.4253 107.9975 110.0185 111.0814 112.893 109.3365 107.9961 107.9916 107.3605 109.6498 111.1161 111.1223 108.8199 108.7984 107.2571 109.3125 111.1045 112.9418 107.9847 107.2968 108.0142 121.7826 124.6072 113.6101 119.4079 111.843 128.7491 118.9942 123.094 117.9118 113.6331 121.556 124.8109 119.8134 113.1904 126.9962 112.6489 125.1603 122.1908 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 16 16 13 13 12 27 6 6 27 27 5 5 3 3 4 4 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 1 1 15 15 1 1 14 14 13 13 29 29 1 1 7 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 13 13 16 16 6 6 12 12 12 12 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 14 15 7 17 14 14 2 8 2 8 13 28 1 17 1 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 5 2 5 2 5 6 28 6 28 17 29 17 29 16 30 16 30 15 30 15 -179.9999 -0.0032 180.0032 0.0013 -179.9575 -0.0234 0.033 -179.8487 -179.9023 0.216 180.0355 -0.0018 180.0109 0.0131 -0.0214 179.9809 -62.005 176.5144 57.0794 177.678 56.1975 -63.2376 56.3805 -65.1 175.4649 -60.2881 60.0495 179.3972 60.4488 -179.2136 -59.8659 -179.8005 -59.463 59.8848 63.4338 -177.4915 -55.9359 -56.8878 62.187 -176.2575 -175.389 -56.3142 65.2414 -118.4591 61.4187 0.8101 -179.3121 120.1859 -59.9363 -180.0164 0.0189 -0.0125 180.0229 0.0044 179.9987 180.0008 -0.005 -0.0035 -180.0017 -179.9976 0.0043 0.0009 -180.0008 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.605549 0.000000 3.854289 9.233399 0.000000 2.839411 9.262984 2.169226 0.000000 5.063785 2.315333 8.361103 7.887938 0.000000 3.953614 2.729010 7.045624 6.717207 1.354591 0.000000 2.732238 8.623660 1.219152 1.222835 7.509765 6.244201 0.000000 7.568347 2.453149 10.810962 10.395531 2.507836 3.767403 10.000413 0.000000 7.747128 3.458622 11.133521 10.557838 2.991487 4.246096 10.260697 1.532932 0.000000 8.816219 2.734336 11.816702 11.604649 3.798765 4.888520 11.103133 1.533877 2.513376 0.000000 7.734345 3.471907 11.128302 10.546312 2.980345 4.239645 10.252678 1.532925 2.533816 2.512830 0.000000 6.345017 1.202295 9.376342 9.124322 1.445763 2.407470 8.630998 1.556275 2.515900 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3.688223 3.288564 2.206293 0.000000 2.917020 4.750153 6.748503 5.857064 2.584229 2.139784 5.665102 4.886389 4.973514 6.327319 4.952949 4.005117 2.196017 1.107624 3.522178 4.413730 4.550346 5.293576 4.224532 5.909047 7.065669 6.631758 6.621986 5.893043 5.257370 4.202572 2.338804 0.000000 3.720748 4.375949 5.091569 5.721034 4.093641 2.774796 4.716166 6.260450 6.847552 7.080655 6.852446 4.727356 2.185079 2.889966 1.091541 3.382652 2.233299 6.723181 6.658950 7.939982 8.139749 6.992895 6.998595 7.944361 6.729367 6.668231 4.862180 3.971013 0.000000 3.722456 7.048196 2.677548 4.123595 6.558031 5.188066 2.849485 8.867799 9.349676 9.749894 9.352478 7.359982 3.404133 4.757591 2.236408 2.181870 1.091118 9.207239 9.017344 10.446933 10.801257 9.651454 9.655645 10.449813 9.209483 9.024430 7.158983 5.599520 2.673934 0.000000 1.5659043 0.1230948 0.1171575 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= 192 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7073 LenP2D= 22635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1175.07585371455 -1175.14302092088 -0.067167206329 -1172.49479388029 2.648227040591 -1175.28197447084 -2.787180590552 -1175.19786345198 0.084111018860 -1175.58126129518 -0.383397843199 -1175.61423275911 -0.032971463926 -1175.64064299836 -0.026410239254 -1175.64499059877 -0.004347600408 -1175.64537511385 -0.000384515084 -1175.64544004416 -0.000064930306 -1175.64544858693 -0.000008542770 -1175.64543529645 0.000013290481 -1175.64542239685 0.000012899597 -1175.64543645439 -0.000014057538 -1175.64543705095 -0.000000596562 -1175.64543723858 -0.000000187625 -1175.64543728891 -0.000000050329 -1175.64543729145 -0.000000002545 -1175.64543729167 -0.000000000214 -1175.64543729180 -0.000000000133 -1175.64543729178 0.000000000021 -1175.64543729 22 1.172325532922e+03 -5.251421124442e+03 1.658557288275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96056850e+00 1.25053500e+00 -9.32363058e-03 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004508013 0.051312871 -0.000251469 -0.009852070 -0.070995332 0.000402805 -0.056531246 -0.082173132 0.000433715 -0.031332369 0.098070254 -0.000425289 0.012342740 -0.004593611 0.000043502 -0.002130518 -0.003092743 0.000033996 0.070651207 -0.013975310 -0.000001149 -0.005577765 -0.008608359 -0.000144884 0.004357842 0.002769770 0.007480093 0.002619256 -0.006971739 0.000134763 0.004278165 0.002857535 -0.007424470 0.004615325 0.072722384 -0.000436429 0.018779717 0.007792322 -0.000070027 -0.007774561 -0.005525714 0.000043817 -0.006445342 -0.028372660 0.000152863 -0.004078007 -0.012313084 0.000065530 0.006976570 -0.016539439 0.000071965 -0.001383502 -0.003190284 0.003238408 -0.005695858 0.006258769 -0.000062812 0.004770748 0.001565107 -0.001502035 0.005161378 0.005669486 0.000029486 -0.001312314 -0.001314955 0.003224781 -0.001344585 -0.001321375 -0.003388394 0.004722671 0.001487623 0.001492259 -0.001466399 -0.003110163 -0.003318418 -0.005574716 0.006333842 0.000206587 0.000716300 0.002612933 -0.000016143 0.004644217 0.004454300 -0.000019148 0.003156529 -0.000199401 -0.000004467 -0.002785402 -0.001609896 0.000010565 0.098070254 0.021496545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.67061080126 -1175.67067569858 -0.000064897318 -1175.67064885649 0.000026842087 -1175.67064105799 0.000007798497 -1175.67064922932 -0.000008171322 -1175.67064937592 -0.000000146608 -1175.67064961007 -0.000000234143 -1175.67064963533 -0.000000025267 -1175.67064963916 -0.000000003826 -1175.67064963955 -0.000000000390 -1175.67064963958 -0.000000000036 -1175.67064963962 -0.000000000038 -1175.67064964 12 1.171123057937e+03 -5.211523789873e+03 1.639381620140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.159171 -18.797474 -18.797150 -18.763096 -14.214339 -14.093616 -14.077740 -10.025387 -9.999383 -9.982613 -9.982279 -9.954016 -9.950130 -9.944246 -9.914804 -9.914494 -9.895280 -7.760230 -5.782253 -5.777487 -5.771459 -1.106014 -0.994554 -0.950299 -0.950113 -0.854247 -0.811963 -0.764465 -0.744972 -0.716722 -0.671824 -0.646433 -0.633862 -0.613216 -0.583784 -0.561139 -0.525501 -0.517593 -0.497692 -0.483504 -0.470506 -0.453061 -0.442970 -0.436078 -0.431380 -0.411861 -0.407399 -0.397895 -0.386662 -0.381068 -0.379461 -0.363590 -0.358073 -0.347742 -0.342676 -0.333954 -0.333551 -0.313516 -0.310355 -0.278885 -0.268826 -0.266979 -0.259669 -0.256396 -0.237285 -0.224352 -0.221200 -0.148089 -0.103027 -0.047282 -0.041920 -0.029919 0.007892 0.009805 0.016605 0.069001 0.074273 0.082796 0.096127 0.098384 0.100893 0.104956 0.107909 0.121554 0.133010 0.134751 0.142020 0.155843 0.156883 0.161480 0.168136 0.179566 0.184971 0.200706 0.208921 0.215251 0.216007 0.237901 0.243386 0.249089 0.264080 0.265715 0.268274 0.268554 0.274343 0.290291 0.291060 0.302179 0.320244 0.326251 0.330566 0.333447 0.340456 0.354929 0.357919 0.367685 0.368806 0.373346 0.379375 0.387913 0.394696 0.406690 0.411967 0.427569 0.444336 0.457067 0.474865 0.487993 0.497380 0.500269 0.516098 0.519398 0.530844 0.538982 0.555187 0.566767 0.577187 0.589948 0.591007 0.618565 0.620053 0.633561 0.653619 0.673679 0.699812 0.713469 0.730710 0.767747 0.778881 0.797532 0.822336 0.829373 0.846528 0.857568 0.865530 0.881504 0.920123 0.935055 0.945438 0.958059 0.959181 0.991982 1.021488 1.035933 1.065562 1.083401 1.094776 1.108622 1.122926 1.129026 1.142338 1.174561 1.198665 1.233708 1.235453 1.306634 1.336851 1.352137 1.373393 1.492814 1.536512 1.670821 1.734075 5.052552 5.083061 5.198789 7.479221 22.288463 22.409055 22.423396 22.533835 22.547960 22.599849 22.612190 22.625784 22.658486 22.701924 31.338442 31.392274 31.499694 41.450090 41.528038 41.552043 191.757128 121.095762 29.117096 29.117227 29.116907 22.046970 22.044705 22.046811 15.956858 15.954020 15.955283 15.953594 15.954942 15.959664 15.954886 15.956662 15.956698 15.956403 18.392843 17.454602 17.460820 17.471347 2.475936 2.215628 2.787008 2.476248 1.756297 1.953327 1.526232 1.955947 2.002422 1.991185 1.338895 1.386207 1.837438 1.670653 1.518065 1.685409 1.663107 2.317969 1.416443 1.675669 1.429013 2.185156 1.825044 1.226855 1.120030 1.122340 1.582126 1.971729 1.613829 1.137998 1.179612 1.224758 1.960256 1.147386 1.448890 1.404405 1.316347 1.346236 1.588811 1.967949 1.884352 2.159227 2.399602 2.572504 2.383951 1.788939 2.284594 2.039463 2.178299 2.082436 1.988706 2.028410 2.180693 1.691562 2.073554 2.154282 1.471322 1.122290 1.329882 1.296696 2.052500 1.489424 1.647259 1.393848 1.255408 1.171665 0.867442 1.386276 1.865209 1.396161 1.255873 1.418468 1.423156 2.379451 1.719533 1.822509 2.294770 1.353092 1.623062 1.381460 1.641912 1.637683 1.314438 1.301988 1.927005 1.424180 1.878413 1.498991 1.790623 1.769661 1.552477 1.947220 1.574004 2.262926 1.377236 1.963732 1.339532 2.167254 1.595799 2.815090 2.454761 2.097511 2.865256 2.398646 2.175761 2.809738 1.992597 2.579921 2.976837 2.208580 2.342978 2.129559 2.336289 2.959465 2.244232 2.396941 2.122416 2.342724 2.084745 2.264946 2.254542 2.274280 2.677763 2.276239 2.453878 2.334591 2.573769 2.638462 2.610369 2.649791 2.382261 3.023198 2.678668 2.895658 2.763642 3.184772 3.051714 2.830728 2.926620 2.941299 2.810317 2.694645 2.725930 2.625474 2.868815 2.761448 2.573908 2.770935 2.595948 2.746727 2.629971 2.780990 3.039779 2.582046 3.107170 3.248696 3.736581 3.356548 3.898140 4.923933 5.139601 5.362284 13.834981 13.884200 13.869275 29.847952 57.408299 57.404759 57.408827 57.404291 57.402899 57.397801 57.391589 57.396849 57.381749 57.388106 80.066509 80.096340 80.045188 105.851963 105.845195 105.839109 495.390904 1.171123057938D+03 PT1620.200S 2018-03-28T20:11:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.380796 -0.140362 -0.183919 -0.198367 -0.401551 0.095690 0.096602 0.145496 -0.708589 -0.711951 -0.709637 0.218645 -0.077122 -0.298172 -0.258984 -0.144317 -0.227796 0.240321 0.197696 0.231543 0.209740 0.234877 0.233714 0.231920 0.240304 0.197037 0.280814 0.229292 0.303448 0.292830 0.00000 -14.09362 -14.07774 -10.02539 -9.99938 -9.98261 -9.98228 -9.95402 -9.95013 -9.94425 -9.91480 -9.91449 -9.89528 -7.76023 -5.78225 -5.77749 -5.77146 -1.10601 -0.99455 -0.95030 -0.95011 -0.85425 -0.81196 -0.76446 -0.74497 -0.71672 -0.67182 -0.64643 -0.63386 -0.61322 -0.58378 -0.56114 -0.52550 -0.51759 -0.49769 -0.48350 -0.47051 -0.45306 -0.44297 -0.43608 -0.43138 -0.41186 -0.40740 -0.39789 -0.38666 -0.38107 -0.37946 -0.36359 -0.35807 -0.34774 -0.34268 -0.33395 -0.33355 -0.31352 -0.31035 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.341646 -0.185370 -0.214030 -0.223333 -0.382378 0.083925 0.077871 0.117378 -0.686553 -0.686165 -0.687570 0.230008 -0.070720 -0.274191 -0.239684 -0.077585 -0.211736 0.239003 0.191813 0.227703 0.200291 0.234059 0.232897 0.228022 0.238939 0.191054 0.282647 0.222131 0.302775 0.297153 0.00000 3.11345474e+00 1.35234258e+00 -8.54625164e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9136 3.4373 -0.0217 8.6279 -138.6464 -108.0730 -107.1777 18.8176 -0.0689 -0.0363 -20.6807 9.8927 10.7880 18.8176 -0.0689 -0.0363 421.9798 -34.4065 0.6261 0.6747 3.2670 -0.0404 6.0095 -14.2815 0.2598 -0.1031 -11939.9334 -773.8746 -285.3669 207.3493 3.3463 53.4706 1.2896 2.6833 1.6734 -1961.8024 -1708.3392 -184.3252 0.9772 0.6528 -25.7191 0 -1175.6706496 6.058E-9 5.453E-5 -15.375599,7.3549939,8.0206051,13.9904203,-0.0512287,-0.026985 C01 [X(C10H13N3O3S1)] 3.1134547 1.3523426 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-0.000004280 -0.000000415 0.000016076 0.000038410 -0.000011232 0.000008255 0.000004751 0.000001258 -0.000001464 0.000002656 0.000000542 242.19029999999987 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000285585 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.19029999999987 0 1 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17283.inp" -scrdir="/scratch/" chk=000285585-Freq.chk nprocshared=4 mem=7GB #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 000285585 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000055 0.019331 0.006068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.576018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.3484581912 204 472 204 67 67 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.784622 0.000000 3.992876 9.383082 0.000000 2.961004 9.527682 2.301206 0.000000 5.122338 2.338839 8.426526 8.052516 0.000000 4.043185 2.785356 7.100433 6.889275 1.370499 0.000000 2.805174 8.784539 1.296819 1.300335 7.568078 6.301431 0.000000 7.595183 2.489207 10.883051 10.537637 2.491921 3.782631 10.055378 0.000000 7.747057 3.529908 11.199574 10.677490 3.009064 4.282890 10.300915 1.558536 0.000000 8.911582 2.778867 11.956049 11.813479 3.803994 4.936664 11.228502 1.547279 2.535298 0.000000 7.733590 3.543990 11.196007 10.665866 2.998635 4.277764 10.293596 1.558320 2.554961 2.535000 0.000000 6.429403 1.252756 9.472487 9.311570 1.422517 2.428047 8.721369 1.554110 2.546881 2.509040 2.549842 0.000000 1.810715 5.033376 4.820512 4.513473 3.639040 2.388047 3.930443 6.124940 6.443755 7.324604 6.435827 4.816092 0.000000 2.819068 4.104976 6.257364 5.745729 2.307524 1.323329 5.311629 4.792730 5.076045 6.092849 5.063838 3.619661 1.447339 0.000000 2.673934 5.114067 4.272800 4.666567 4.339172 2.969434 3.732132 6.706058 7.169201 7.698637 7.168827 5.239648 1.405987 2.572737 0.000000 1.799719 7.352823 2.338911 2.341143 6.160520 4.875593 1.435596 8.641404 8.928032 9.796490 8.921559 7.290707 2.523502 3.938900 2.345181 0.000000 2.676688 6.510421 2.877375 3.663378 5.726615 4.363483 2.533720 8.121246 8.541707 9.119352 8.540937 6.661776 2.367213 3.771072 1.422465 1.395560 0.000000 7.877563 3.478220 11.131495 10.741982 3.326001 4.406338 10.298864 2.210838 1.104647 2.807794 3.525112 2.774043 6.515780 5.259099 7.111259 8.929534 8.463006 0.000000 7.039665 4.009491 10.661537 9.952814 2.778891 3.992858 9.684697 2.235112 1.106684 3.522410 2.809987 2.872586 5.918721 4.523540 6.814501 8.358810 8.130969 1.788961 0.000000 8.739993 4.433724 12.268392 11.673342 4.036844 5.348617 11.343555 2.188802 1.105097 2.740888 2.812059 3.503375 7.496381 6.103423 8.257822 9.982029 9.629041 1.787625 1.782085 0.000000 9.768367 3.877330 12.950593 12.701745 4.649487 5.876519 12.177013 2.183036 2.769168 1.105208 2.770231 3.478597 8.252521 6.956955 8.714057 10.752071 10.136521 3.158512 3.779693 2.512592 0.000000 9.077593 2.708057 11.939347 11.925982 4.093936 5.081739 11.276780 2.200137 2.788596 1.103077 3.508400 2.752796 7.434075 6.291987 7.684477 9.846050 9.087517 2.607953 3.830630 3.089592 1.795782 0.000000 9.071007 2.723636 11.939016 11.920285 4.089870 5.080444 11.273917 2.200297 3.508848 1.103185 2.786945 2.756443 7.430980 6.286544 7.686338 9.843784 9.089124 3.820084 4.394159 3.766400 1.795629 1.776458 0.000000 8.729217 4.444142 12.265906 11.663888 4.029608 5.344991 11.337849 2.188293 2.813301 2.738606 1.105087 3.505238 7.490376 6.094177 8.257959 9.977095 9.628898 3.831480 3.165944 2.618416 2.511695 3.765107 3.084354 0.000000 7.851674 3.502150 11.122353 10.718938 3.307563 4.395283 10.283210 2.210944 3.525282 2.809304 1.104653 2.777686 6.499392 5.235970 7.107929 8.915405 8.458891 4.386277 3.827211 3.831557 3.162710 3.820315 2.608139 1.787543 0.000000 7.027744 4.025276 10.661510 9.943316 2.770684 3.991003 9.680330 2.235579 2.808696 3.522471 1.106755 2.878126 5.913573 4.513010 6.818108 8.355426 8.134128 3.827207 2.609661 3.161066 3.779474 4.394298 3.830516 1.781406 1.789228 0.000000 5.182068 3.243992 8.787290 8.142734 1.031858 2.093585 7.817607 2.591927 2.785589 4.095826 2.760565 2.120241 3.973552 2.530098 4.923268 6.464555 6.239582 3.326964 2.235728 3.705894 4.751791 4.521335 4.511245 3.688222 3.288564 2.206293 0.000000 2.917019 4.750153 6.748503 5.857063 2.584229 2.139783 5.665102 4.886389 4.973514 6.327319 4.952948 4.005117 2.196017 1.107624 3.522178 4.413730 4.550346 5.293577 4.224532 5.909047 7.065668 6.631758 6.621985 5.893043 5.257370 4.202572 2.338804 0.000000 3.720748 4.375949 5.091569 5.721033 4.093641 2.774796 4.716166 6.260451 6.847552 7.080656 6.852445 4.727356 2.185078 2.889965 1.091541 3.382652 2.233299 6.723181 6.658950 7.939982 8.139748 6.992895 6.998594 7.944360 6.729367 6.668231 4.862180 3.971012 0.000000 3.722456 7.048196 2.677548 4.123596 6.558031 5.188067 2.849485 8.867799 9.349676 9.749894 9.352477 7.359983 3.404133 4.757591 2.236408 2.181870 1.091118 9.207239 9.017344 10.446934 10.801257 9.651455 9.655645 10.449813 9.209483 9.024430 7.158983 5.599520 2.673934 0.000000 C10H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:9,10,11,15,17,14,13,16,12,8,6,5,7,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:30SO1O1O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s8;s2s5s8;s1;s6s13;s13;s1s7;s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5659040 0.1230948 0.1171575 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= 8778 NPrTT= 44351 LenC2= 7073 LenP2D= 22635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1175.08080854577 -1175.14748596659 -0.066677420815 -1172.02556056128 3.121925405309 -1175.10644197546 -3.080881414177 -1174.59820398954 0.508237985918 -1175.64808466003 -1.049880670491 -1175.64786875563 0.000215904397 -1175.66830394957 -0.020435193941 -1175.66999174022 -0.001687790649 -1175.67051196235 -0.000520222129 -1175.67065254562 -0.000140583269 -1175.67067015744 -0.000017611821 -1175.67067312552 -0.000002968080 -1175.67064999372 0.000023131797 -1175.67064684982 0.000003143909 -1175.67065039920 -0.000003549381 -1175.67065030735 0.000000091842 -1175.67065062981 -0.000000322454 -1175.67065068220 -0.000000052394 -1175.67065068363 -0.000000001431 -1175.67065068380 -0.000000000171 -1175.67065068384 -0.000000000036 -1175.67065068383 0.000000000015 -1175.67065068 23 1.171123051023e+03 -5.211523765413e+03 1.639381605515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941021. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 2.32D+03 4.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 9.62D+02 7.43D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 4.12D+00 2.13D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 4.23D-03 9.07D-03. 66 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 1.30D-06 9.71D-05. 17 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 1.45D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 1.69D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.664 -4.300 157.562 0.089 0.006 84.373 875.355 -45.493 414.081 0.297 -0.015 126.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1503.300S 2018-03-28T20:18:12.000+02:00 -88.15917 -18.79747 -18.79715 -18.76310 -14.21434 -14.09362 -14.07774 -10.02539 -9.99938 -9.98261 -9.98228 -9.95402 -9.95013 -9.94425 -9.91480 -9.91449 -9.89528 -7.76023 -5.78225 -5.77749 -5.77146 -1.10601 -0.99455 -0.95030 -0.95011 -0.85425 -0.81196 -0.76447 -0.74497 -0.71672 -0.67182 -0.64643 -0.63386 -0.61322 -0.58378 -0.56114 -0.52550 -0.51759 -0.49769 -0.48350 -0.47051 -0.45306 -0.44297 -0.43608 -0.43138 -0.41186 -0.40740 -0.39789 -0.38666 -0.38107 -0.37946 -0.36359 -0.35807 -0.34774 -0.34268 -0.33395 -0.33355 -0.31352 -0.31035 -0.27889 -0.26883 -0.26698 -0.25967 -0.25640 -0.23728 -0.22435 -0.22120 -0.14809 -0.10303 -0.04728 -0.04192 -0.02992 0.00789 0.00980 0.01660 0.06900 0.07427 0.08280 0.09613 0.09838 0.10089 0.10496 0.10791 0.12155 0.13301 0.13475 0.14202 0.15584 0.15688 0.16148 0.16814 0.17957 0.18497 0.20071 0.20892 0.21525 0.21601 0.23790 0.24339 0.24909 0.26408 0.26571 0.26827 0.26855 0.27434 0.29029 0.29106 0.30218 0.32024 0.32625 0.33057 0.33345 0.34046 0.35493 0.35792 0.36769 0.36881 0.37335 0.37938 0.38791 0.39470 0.40669 0.41197 0.42757 0.44434 0.45707 0.47486 0.48799 0.49738 0.50027 0.51610 0.51940 0.53084 0.53898 0.55519 0.56677 0.57719 0.58995 0.59101 0.61856 0.62005 0.63356 0.65362 0.67368 0.69981 0.71347 0.73071 0.76775 0.77888 0.79753 0.82234 0.82937 0.84653 0.85757 0.86553 0.88150 0.92012 0.93505 0.94544 0.95806 0.95918 0.99198 1.02149 1.03593 1.06556 1.08340 1.09478 1.10862 1.12293 1.12903 1.14234 1.17456 1.19867 1.23371 1.23545 1.30663 1.33685 1.35214 1.37339 1.49281 1.53651 1.67082 1.73407 5.05255 5.08306 5.19879 7.47922 22.28846 22.40905 22.42340 22.53383 22.54796 22.59985 22.61219 22.62578 22.65849 22.70192 31.33844 31.39227 31.49969 41.45009 41.52804 41.55204 191.75713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.341645 -0.185372 -0.214031 -0.223333 -0.382380 0.083924 0.077872 0.117383 -0.686562 -0.686166 -0.687562 0.230009 -0.070725 -0.274188 -0.239680 -0.077585 -0.211737 0.239005 0.191815 0.227706 0.200291 0.234060 0.232896 0.228019 0.238938 0.191051 0.282647 0.222131 0.302775 0.297154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N N C C C C C C C C C C 0.341645 -0.185372 -0.214031 -0.223333 -0.099732 0.083924 0.077872 0.117383 -0.028037 -0.018918 -0.029554 0.230009 -0.070725 -0.052057 0.063095 -0.077585 0.085416 0.00000 -3.11751825e+00 -1.34295861e+00 1.28524992e-03 3.93663784e+02 -4.29986118e+00 1.57562301e+02 8.92636984e-02 5.91466544e-03 8.43734395e+01 -8.5420 -2.8116 -2.1539 -0.0015 -0.0009 0.0012 7.2010 30.8542 41.6868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5840 30.8015 41.6700 45.2637 86.3516 100.6370 126.3230 156.9250 173.5267 187.4957 211.5625 222.9890 235.3020 243.5678 275.3977 280.3210 334.1886 337.2547 344.7388 370.5294 398.4869 418.4934 470.7540 471.9375 498.7142 570.0430 581.4007 608.7972 639.8108 671.6561 701.1412 715.6152 731.5064 780.4878 807.6965 839.0907 913.2293 915.1990 927.2711 934.1184 946.2672 948.7423 1005.2646 1011.8421 1017.5030 1055.6901 1083.8848 1123.5191 1164.7203 1206.3381 1222.9407 1226.2227 1240.9797 1253.1573 1333.5187 1343.2653 1360.9339 1379.2308 1382.4703 1407.9338 1453.3108 1454.2424 1460.8912 1462.3539 1477.2879 1480.2372 1489.6425 1502.7270 1526.3004 1554.3184 1639.6933 2972.0910 2975.0943 2991.3022 2994.0532 3062.6106 3067.6633 3083.0117 3085.3707 3093.8058 3103.2687 3194.3289 3213.0406 3377.5032 3.3450 5.8151 6.2636 7.3652 7.3138 9.4001 5.8490 7.0717 1.1055 3.3232 2.8995 5.1690 1.3331 1.1176 3.3960 2.5802 4.4714 3.2202 4.2007 2.4743 7.1225 4.6233 4.5282 11.4232 4.8813 3.4093 3.4562 9.7156 1.2326 10.5639 6.3855 7.2354 11.4724 5.4158 3.3147 1.2819 3.7975 1.5095 1.6895 1.6234 1.3986 1.2098 2.1097 1.7319 1.4218 2.9633 3.9718 2.7004 2.9445 2.9473 2.3511 2.1954 3.5247 3.0091 6.1190 1.7158 4.8979 1.1747 1.1976 1.2090 1.0504 2.9535 1.0831 1.0496 1.0513 1.2097 1.0834 1.9398 5.5564 4.6414 7.6591 1.0360 1.0359 1.0874 1.0361 1.0984 1.0980 1.1009 1.1004 1.0997 1.0998 1.0922 1.1004 1.0748 0.0000 0.0033 0.0064 0.0089 0.0321 0.0561 0.0550 0.1026 0.0196 0.0688 0.0765 0.1514 0.0435 0.0391 0.1518 0.1195 0.2942 0.2158 0.2941 0.2001 0.6664 0.4771 0.5912 1.4990 0.7153 0.6527 0.6883 2.1216 0.2973 2.8078 1.8495 2.1831 3.6169 1.9438 1.2741 0.5317 1.8660 0.7449 0.8559 0.8346 0.7379 0.6416 1.2561 1.0447 0.8673 1.9458 2.7492 2.0084 2.3535 2.5270 2.0717 1.9449 3.1982 2.7841 6.4110 1.8240 5.3448 1.3166 1.3485 1.4121 1.3071 3.6801 1.3619 1.3224 1.3517 1.5616 1.4164 2.5809 7.6265 6.6066 12.1326 5.3919 5.4021 5.7326 5.4721 6.0703 6.0878 6.1651 6.1721 6.2015 6.2401 6.5662 6.6930 7.2240 0.2745 0.1999 3.3236 11.0361 0.0130 0.5873 2.4472 0.9228 0.1071 0.4304 17.7694 1.7098 8.5196 0.4897 9.1382 2.2099 2.0106 12.1541 0.3799 0.2912 0.0185 0.8443 6.1523 1.4369 0.8818 5.7004 1.2106 5.9086 75.4738 19.9984 1.7286 2.5639 4.7221 6.2588 1.6834 48.3795 65.1022 32.4415 3.4798 5.7088 0.0038 0.8248 31.0249 92.5317 0.4768 1.3080 192.6964 375.0413 564.0426 8.3367 34.5857 10.5788 589.6751 0.9670 125.4748 0.2339 53.4407 15.6581 18.7282 55.8004 1.8662 417.9680 17.7099 1.7275 13.0291 6.3623 33.1713 190.0640 82.6695 12.4948 176.9030 22.3717 30.2409 42.1539 28.6392 5.9171 117.2112 10.4577 11.8296 61.0036 26.3819 0.0273 3.1673 0.5121 16 8 8 8 7 7 7 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