Gaussian 09 GINC-KIMIK2025 CBGUSER 000195260 EM64L-G09RevD.01 1-Nov-2017 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 230.0081219999999 0 1 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4698.inp" -scrdir="/scratch/" chk=000195260.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 000195260 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 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 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 1 1 1 1 2 2 2 2 3 4 6 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 3 4 5 9 6 7 8 9 10 21 25 26 15 16 11 17 18 12 19 20 13 14 22 23 24 27 28 1.6357 1.6711 1.4709 1.8709 1.6537 1.6624 1.4707 1.849 1.4455 0.9882 0.9911 0.9919 1.1189 1.1197 1.5291 1.1078 1.1122 1.509 1.1105 1.1127 1.4964 1.3348 1.098 1.0979 1.1032 1.0785 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 2 1 1 1 2 2 15 3 3 3 11 11 17 10 10 10 12 12 19 11 11 13 12 12 12 22 22 23 12 12 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 5 9 5 9 9 7 8 9 8 9 9 10 21 25 26 2 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 14 14 22 23 24 23 24 24 27 28 28 102.3844 112.2563 110.9706 114.2649 96.7981 118.1554 97.6437 113.9538 107.5301 117.1607 98.5497 119.0105 121.597 116.4752 118.0407 116.7222 120.6632 107.8649 106.5036 108.3259 107.9841 104.3373 112.676 110.4852 100.294 113.0193 111.3277 108.255 110.2248 109.6556 112.2084 111.2081 109.8276 103.5642 115.3026 121.8274 122.8699 112.4792 111.3438 111.6088 106.9005 106.7452 107.4585 123.8084 123.5739 112.6175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 7 8 9 6 8 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 17 17 17 18 18 18 10 10 19 19 20 20 11 11 11 14 14 14 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 21 21 21 2 15 16 2 15 16 2 15 16 25 25 25 26 26 26 1 15 16 1 15 16 1 15 16 11 17 18 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 22 23 24 22 23 24 27 28 27 28 73.467 -163.5441 -28.8867 92.1702 -29.4532 -154.5523 -61.8427 63.2671 174.7886 -167.9238 -42.814 68.7074 69.8536 -165.0367 -53.5152 150.8722 26.5664 -107.6086 -69.1347 52.8211 -178.2517 -2.8388 -127.7334 119.8228 98.0292 -26.8654 -139.3092 -134.2934 100.812 -11.6318 -68.1872 59.2941 173.3555 168.2826 -68.9675 45.5407 42.1527 164.9026 -80.5891 -79.9376 42.8123 157.3205 -77.1377 102.997 161.0276 -18.8378 46.9898 -132.8756 176.2978 -63.7368 56.3453 -3.8384 116.127 -123.7909 -0.1975 179.6129 179.9474 -0.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 7260 NPrTT= 35314 LenC2= 6616 LenP2D= 20889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00095 0.00204 0.00311 0.00424 0.00542 0.00630 0.00690 0.01496 0.02281 0.02947 0.03091 0.03308 0.04220 0.04393 0.05064 0.05458 0.05646 0.05996 0.07036 0.07132 0.07292 0.08147 0.08584 0.09227 0.09488 0.10628 0.11307 0.12315 0.12768 0.13331 0.13772 0.13871 0.15098 0.15867 0.15996 0.16008 0.16044 0.16156 0.16308 0.17181 0.19204 0.19413 0.20945 0.21149 0.22363 0.23002 0.24337 0.25086 0.25305 0.27114 0.29582 0.30215 0.31705 0.31772 0.32234 0.32444 0.32499 0.32626 0.32835 0.33016 0.33464 0.33913 0.33972 0.35236 0.36164 0.36481 0.37656 0.39269 0.41192 0.44245 0.49085 0.49180 0.50053 0.58159 0.61494 0.85867 0.90159 RFO step: Lambda=-5.45400257D-09. 1 2 3 0.00142872 0.00000101 0.00000000 0.00000052 0.00000001 0.00000001 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 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 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 3.24953 3.23989 3.03738 3.52361 3.22116 3.30782 2.99312 3.55632 2.84550 1.87271 1.94189 1.87205 2.07840 2.08360 2.90123 2.08556 2.08737 2.88655 2.08697 2.09405 2.87178 2.56868 2.08408 2.09308 2.09325 2.07197 2.07157 1.75586 2.00006 1.93955 2.05203 1.73938 1.95311 1.84428 1.99959 1.84062 2.01860 1.67958 2.04398 2.07914 2.01947 1.95893 1.99473 1.96065 1.92363 1.87405 1.90813 1.87917 1.91722 1.83580 1.88273 1.89977 1.97291 1.95140 1.91710 1.95695 1.89651 1.88671 1.92429 1.92077 1.87639 2.03837 2.11325 2.13147 1.94498 1.93573 1.94880 1.88909 1.87918 1.86267 2.12408 2.12260 2.03649 -2.73512 -0.51633 1.71907 1.00059 -1.18335 2.98710 -1.72784 0.40465 2.49255 2.71544 -1.43525 0.65264 0.53265 2.66514 -1.53015 -1.12824 2.91196 0.63839 -1.44155 0.79011 2.95655 -0.79150 -2.93276 1.26827 1.09670 -1.04457 -3.12672 -3.03901 1.10292 -0.97923 3.06683 -1.10619 0.97317 -3.13310 -1.00164 1.02976 1.10019 -3.05153 -1.02014 -1.07398 1.05747 3.08887 -1.13584 2.01985 3.03180 -0.09570 0.96483 -2.16267 -3.03192 -0.92602 1.14901 0.09542 2.20133 -2.00683 -0.01131 3.12541 -3.13805 -0.00133 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00006 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 0.00000 -0.00004 -0.00002 0.00012 -0.00002 0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00005 -0.00005 -0.00005 0.00000 -0.00005 -0.00013 0.00001 -0.00003 0.00007 0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00018 -0.00025 -0.00021 -0.00007 0.00001 0.00006 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 -0.00006 -0.00002 -0.00004 -0.00002 0.00007 0.00000 0.00001 0.00070 0.00077 0.00070 -0.00009 -0.00013 -0.00010 -0.00013 -0.00018 -0.00015 -0.00013 -0.00018 -0.00015 -0.00060 -0.00062 -0.00064 -0.00044 -0.00044 -0.00042 -0.00044 -0.00043 -0.00041 -0.00040 -0.00040 -0.00038 -0.00048 -0.00058 -0.00049 -0.00058 -0.00053 -0.00062 0.00013 0.00014 0.00013 0.00023 0.00024 0.00023 0.00008 0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00008 -0.00003 0.00001 0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00017 0.00020 0.00020 0.00013 0.00011 0.00012 0.00001 -0.00006 -0.00001 0.00000 -0.00007 -0.00003 0.00000 -0.00007 -0.00003 0.00005 0.00006 0.00004 -0.00039 -0.00042 -0.00042 0.00002 0.00009 0.00003 0.00005 0.00011 0.00006 0.00003 0.00009 0.00004 -0.00040 -0.00040 -0.00039 -0.00007 -0.00005 -0.00008 0.00000 0.00001 -0.00002 -0.00009 -0.00007 -0.00010 -0.00028 -0.00030 -0.00028 -0.00030 -0.00029 -0.00031 0.00050 0.00051 0.00053 0.00052 0.00053 0.00054 -0.00009 0.00007 -0.00011 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00004 0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00011 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00006 0.00004 -0.00008 -0.00003 -0.00001 0.00001 -0.00012 0.00000 -0.00004 0.00004 0.00000 -0.00007 0.00004 0.00003 -0.00005 -0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00012 0.00017 -0.00006 -0.00014 -0.00008 -0.00006 -0.00015 -0.00008 -0.00003 -0.00011 -0.00005 0.00012 0.00006 0.00005 0.00031 0.00035 0.00027 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00009 -0.00011 -0.00009 -0.00011 -0.00100 -0.00102 -0.00103 -0.00051 -0.00049 -0.00050 -0.00044 -0.00042 -0.00043 -0.00049 -0.00047 -0.00048 -0.00076 -0.00088 -0.00077 -0.00088 -0.00081 -0.00093 0.00063 0.00065 0.00066 0.00074 0.00077 0.00078 0.00000 0.00013 -0.00012 0.00001 3.24954 3.23988 3.03739 3.52360 3.22118 3.30787 2.99308 3.55635 2.84553 1.87271 1.94193 1.87205 2.07840 2.08360 2.90124 2.08556 2.08736 2.88656 2.08697 2.09404 2.87179 2.56868 2.08408 2.09306 2.09326 2.07197 2.07157 1.75584 2.00004 1.93966 2.05202 1.73936 1.95308 1.84427 1.99960 1.84068 2.01864 1.67951 2.04395 2.07913 2.01948 1.95881 1.99472 1.96061 1.92368 1.87405 1.90806 1.87921 1.91726 1.83574 1.88269 1.89979 1.97294 1.95144 1.91709 1.95691 1.89652 1.88667 1.92432 1.92081 1.87640 2.03837 2.11326 2.13147 1.94498 1.93574 1.94882 1.88910 1.87915 1.86266 2.12407 2.12262 2.03648 -2.73513 -0.51638 1.71905 1.00065 -1.18323 2.98728 -1.72790 0.40451 2.49247 2.71538 -1.43540 0.65256 0.53262 2.66503 -1.53019 -1.12811 2.91202 0.63844 -1.44125 0.79046 2.95682 -0.79157 -2.93281 1.26820 1.09661 -1.04463 -3.12680 -3.03911 1.10283 -0.97934 3.06583 -1.10721 0.97213 -3.13360 -1.00213 1.02926 1.09975 -3.05196 -1.02057 -1.07447 1.05701 3.08839 -1.13660 2.01897 3.03103 -0.09658 0.96401 -2.16360 -3.03130 -0.92537 1.14967 0.09616 2.20209 -2.00606 -0.01131 3.12554 -3.13817 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005418 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560001e-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 R27 1 1 1 1 2 2 2 2 3 4 6 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 3 4 5 9 6 7 8 9 10 21 25 26 15 16 11 17 18 12 19 20 13 14 22 23 24 27 28 1.7196 1.7145 1.6073 1.8646 1.7046 1.7504 1.5839 1.8819 1.5058 0.991 1.0276 0.9906 1.0998 1.1026 1.5353 1.1036 1.1046 1.5275 1.1044 1.1081 1.5197 1.3593 1.1028 1.1076 1.1077 1.0964 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 2 1 1 1 2 2 15 3 3 3 11 11 17 10 10 10 12 12 19 11 11 13 12 12 12 22 22 23 12 12 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 5 9 5 9 9 7 8 9 8 9 9 10 21 25 26 2 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 14 14 22 23 24 23 24 24 27 28 28 100.6031 114.5953 111.1279 117.5725 99.6593 111.9049 105.6695 114.568 105.4599 115.6574 96.2331 117.1114 119.1257 115.707 112.2386 114.2893 112.3371 110.2161 107.3754 109.3279 107.6686 109.8489 105.1834 107.8726 108.8488 113.0392 111.8068 109.8416 112.1249 108.662 108.1006 110.2536 110.0523 107.5093 116.79 121.0804 122.1245 111.4393 110.909 111.6579 108.237 107.6691 106.723 121.7007 121.6162 116.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 7 8 9 6 8 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 17 17 17 18 18 18 10 10 19 19 20 20 11 11 11 14 14 14 11 11 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 10 10 21 21 21 2 15 16 2 15 16 2 15 16 25 25 25 26 26 26 1 15 16 1 15 16 1 15 16 11 17 18 12 19 20 12 19 20 12 19 20 13 14 13 14 13 14 22 23 24 22 23 24 27 28 27 -156.7107 -29.5834 98.4952 57.3293 -67.8012 171.1482 -98.998 23.1849 142.8124 155.5832 -82.2339 37.3936 30.5186 152.7015 -87.671 -64.6431 166.8429 36.5771 -82.5948 45.27 169.3979 -45.3498 -168.035 72.6665 62.8361 -59.8492 -179.1476 -174.1223 63.1925 -56.106 175.7166 -63.3801 55.7583 -179.5131 -57.3897 59.0007 63.0365 -174.8401 -58.4497 -61.5346 60.5888 176.9793 -65.0787 115.7287 173.7095 -5.4832 55.2806 -123.912 -173.7165 -53.0569 65.8334 5.467 126.1267 -114.983 -0.6478 179.0727 -179.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.0081219999999 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.232264 0.000000 1.635738 3.758316 0.000000 1.671148 4.417606 2.576996 0.000000 1.470909 3.885396 2.581042 2.641337 0.000000 3.302357 1.653661 3.424779 4.856869 3.568751 0.000000 3.916072 1.662378 3.856181 4.869393 4.930713 2.495877 0.000000 4.415846 1.470657 5.173278 5.491872 4.831700 2.621485 2.675512 0.000000 1.870875 1.849032 2.892452 2.651996 2.874158 2.827630 2.663900 2.866933 0.000000 2.691246 3.818360 1.445504 3.256868 3.909943 3.744178 3.286294 5.276339 3.190787 0.000000 3.291648 4.699194 2.476294 3.046236 4.665300 5.025899 4.060780 6.058449 3.663798 1.529138 0.000000 4.564667 5.142081 3.779499 4.345457 5.992176 5.658369 4.066253 6.391636 4.434404 2.492169 1.509039 0.000000 4.797556 4.541490 4.395725 4.673848 6.250464 5.418018 3.342874 5.568073 4.058979 3.192537 2.539022 1.496395 0.000000 5.723703 6.359297 4.722117 5.460483 7.100147 6.734306 5.158189 7.619856 5.744484 3.404875 2.486627 1.334784 2.487753 0.000000 2.456906 2.443723 3.137037 2.666921 3.733889 3.598441 2.589967 3.433146 1.118877 2.995385 3.059715 3.598051 3.079044 4.932244 0.000000 2.438057 2.439499 3.801139 2.882540 3.080673 3.541538 3.529091 2.925996 1.119714 4.244611 4.545769 5.317758 4.836079 6.645806 1.768082 0.000000 2.962893 3.002848 2.106525 3.767336 4.176844 3.069373 2.220365 4.431763 2.831820 1.107777 2.211387 2.659744 2.851817 3.677183 2.636521 3.944962 0.000000 3.524717 4.605830 1.975086 4.158644 4.524755 4.205263 3.965142 6.069967 4.213279 1.112168 2.193682 2.931604 3.868036 3.450425 4.091185 5.280909 1.798874 0.000000 3.781172 5.674593 2.814718 3.326254 4.998588 5.831965 5.114779 7.060839 4.542818 2.171116 1.110469 2.173192 3.472024 2.640465 4.031640 5.364380 3.106152 2.429064 0.000000 2.906581 4.543781 2.683347 2.236262 4.315135 5.119833 4.179544 5.789245 3.166474 2.205103 1.112666 2.157374 2.715627 3.272165 2.476966 3.851458 2.726782 3.105812 1.746637 0.000000 2.289446 5.295315 3.083156 0.988154 2.809348 5.588252 5.817103 6.339041 3.555921 3.931267 3.674239 5.047193 5.530533 6.045734 3.649469 3.664768 4.586253 4.689194 3.679451 2.929808 0.000000 5.873728 5.293595 5.406527 5.763369 7.316257 6.184575 3.916759 6.195100 5.037451 4.119079 3.494708 2.168265 1.098043 2.643773 4.062164 5.783648 3.701851 4.635619 4.317508 3.760795 6.609752 0.000000 4.756113 4.670564 4.689832 4.349075 6.206681 5.768170 3.760058 5.562322 3.895568 3.719371 2.851092 2.154180 1.097902 3.190432 2.796335 4.458131 3.471415 4.562726 3.743570 2.584772 5.193620 1.764090 0.000000 4.370075 3.558774 4.033329 4.607036 5.753511 4.443101 2.252175 4.582926 3.413921 2.908651 2.802260 2.161500 1.103183 3.238739 2.587036 4.267671 2.221363 3.635924 3.867449 2.993217 5.538381 1.766557 1.774585 0.000000 3.819845 2.292998 4.109906 5.428209 3.713970 0.991110 3.387728 2.801556 3.459896 4.628284 5.927275 6.630642 6.389758 7.707449 4.367512 3.954087 4.033444 5.035304 6.682411 5.969200 6.072924 7.156480 6.693038 5.409945 0.000000 4.810089 2.287010 4.610765 5.839113 5.730506 2.803235 0.991939 2.970354 3.612071 3.962704 4.811773 4.638107 3.877604 5.580300 3.572260 4.426491 2.856873 4.449430 5.840092 5.057189 6.775722 4.229574 4.424805 2.784847 3.592213 0.000000 5.977186 7.009870 4.812912 5.675622 7.260713 7.196341 5.909076 8.347832 6.309957 3.629147 2.757861 2.132367 3.490228 1.078550 5.595632 7.227597 4.147195 3.427524 2.472613 3.632889 6.116867 3.721819 4.129275 4.168597 8.137055 6.343333 0.000000 6.665384 6.944893 5.706499 6.415301 8.066046 7.403980 5.591127 8.111772 6.486180 4.333840 3.492003 2.130279 2.766778 1.078799 5.610003 7.366708 4.423102 4.356476 3.712230 4.191571 7.039248 2.468197 3.490572 3.569304 8.390166 5.882923 1.794999 0.000000 0.6559901 0.4196272 0.3034255 -18.79377 -18.75791 -18.74028 -9.95862 -9.95638 -9.91355 -9.90119 -9.88552 -9.88151 -6.50317 -6.48737 -4.72004 -4.71923 -4.71669 -4.70388 -4.70326 -4.70137 -1.02717 -1.01332 -0.96688 -0.95810 -0.94266 -0.92727 -0.75125 -0.73306 -0.68040 -0.62706 -0.62402 -0.60070 -0.56000 -0.53316 -0.49640 -0.48025 -0.46562 -0.45045 -0.44327 -0.42266 -0.41495 -0.40792 -0.38968 -0.38764 -0.38048 -0.37671 -0.36392 -0.34475 -0.33510 -0.33291 -0.32667 -0.31993 -0.31357 -0.30313 -0.29631 -0.28438 -0.27731 -0.27286 -0.27043 -0.25907 -0.25288 -0.21951 -0.03922 -0.02107 -0.01855 -0.00433 0.00724 0.02547 0.04405 0.05818 0.06535 0.07619 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.52597 -76.50993 -18.81572 -18.80912 -18.79776 -18.79377 -18.75791 -18.74028 -9.95862 -9.95638 -9.91355 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0.45173 -0.02102 0.13135 0.18293 0.04279 0.21295 0.41619 -0.64540 0.26505 -0.44957 -0.13586 1.17657 0.12062 0.03650 -0.14674 0.21465 0.51314 -0.41919 -1.81190 -0.51286 -1.82182 -0.51610 -0.50712 0.35596 -0.45819 -0.18548 0.07656 -0.26448 0.34833 0.15065 0.14087 0.24833 0.28276 -0.21061 0.49888 -0.21779 -0.36604 -0.76073 0.08164 0.12251 -0.61625 -0.07121 -0.66929 0.49771 0.05532 -0.26207 -0.48028 -0.65755 -2.27640 -2.64120 -0.02330 -1.28874 -0.71323 0.83920 0.20475 -0.11360 0.12836 0.00845 -0.02543 -0.12314 0.02169 0.01593 0.00861 -0.00703 0.05005 -0.03043 0.05062 0.00402 -0.06600 0.09089 0.03250 0.00595 0.09395 0.05540 0.00209 0.00599 0.00436 0.00029 0.00048 0.00161 0.00993 0.00185 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74220 1.22738 0.95307 1.02805 1.02116 0.20417 1.83258 1.83264 1.83007 0.16487 0.16479 0.16552 0.58713 0.59447 0.56810 0.16434 0.26422 0.29811 0.74219 1.22740 0.95256 1.02888 1.03428 0.17009 1.83214 1.83229 1.83098 0.16504 0.16488 0.16556 0.58251 0.59408 0.56879 0.21943 0.33791 0.19073 1.13228 0.85946 0.92900 0.93915 1.15551 1.15682 1.15188 0.38024 0.37084 0.40217 1.13225 0.85962 0.92434 0.94984 1.20176 1.04142 1.23863 0.50284 0.32586 0.53130 1.13252 0.85916 0.95698 0.98772 1.09125 1.13039 1.18288 0.37914 0.43082 0.44931 1.13224 0.85962 0.92714 0.94617 1.07784 1.30082 1.10536 0.34651 0.56421 0.42430 1.13225 0.85963 0.92453 0.95245 1.15200 1.04332 1.28564 0.49277 0.32918 0.55774 1.13253 0.85914 0.95812 0.98446 1.10035 1.16784 1.13362 0.38926 0.45588 0.40718 1.17409 0.81419 0.68001 0.96014 0.94567 0.89061 0.92170 0.25769 0.17730 0.26684 1.17441 0.81410 0.74856 0.62324 0.81103 0.80807 0.97075 0.06460 0.10974 0.21621 1.17422 0.81415 0.72172 0.70098 0.88227 0.89669 0.91704 0.15048 0.12108 0.21253 1.17445 0.81408 0.76221 0.31035 0.88437 0.84335 0.83712 -0.02414 -0.14507 -0.04407 1.17416 0.81424 0.72160 0.75233 0.94257 0.91263 0.89559 0.25654 0.21396 0.18379 1.17437 0.81419 0.74879 0.60480 0.89319 0.89122 0.86740 0.17588 0.32292 0.27559 0.48725 0.17119 0.48668 0.16709 0.51079 0.21876 0.51104 0.24141 0.51124 0.25095 0.50446 0.23332 0.46351 0.12768 0.51275 0.25152 0.51164 0.26664 0.50614 0.21567 0.46111 0.12697 0.46094 0.12313 0.52179 0.24723 0.52156 0.24899 -2.2389 -1.5428 -0.2901 2.7344 -105.7644 -93.6565 -105.7783 -5.8901 3.4071 -8.4857 -4.0313 8.0766 -4.0452 -5.8901 3.4071 -8.4857 -47.5154 -34.3355 47.3585 -48.8751 -20.5404 55.6209 -36.9173 -2.5440 9.2112 -31.0403 -2763.3687 -1194.4844 -628.4345 -42.1486 279.4711 -182.8171 -163.4636 188.8024 -148.1904 -785.2746 -614.8757 -389.9903 -109.1596 65.1093 9.9744 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 0 230.0081219999999 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112186 0.000000 1.719577 4.088288 0.000000 1.714475 4.412181 2.642220 0.000000 1.607310 3.300089 2.800194 2.841466 0.000000 3.311012 1.704562 4.584282 4.608739 2.667684 0.000000 3.315737 1.750420 3.540556 4.901859 3.538617 2.753402 0.000000 4.557614 1.583891 5.502127 5.627642 4.826676 2.767540 2.823753 0.000000 1.864617 1.881922 2.957229 2.736606 2.880350 2.856109 2.705720 2.960935 0.000000 2.782959 4.434073 1.505773 4.037793 3.204062 4.797332 3.354064 5.876555 3.897977 0.000000 4.052758 5.781190 2.415642 4.963386 4.659423 6.304991 4.560756 7.118418 5.105285 1.535262 0.000000 5.308419 6.638898 3.808055 6.383284 5.611492 7.058536 5.177794 7.933006 6.304685 2.541010 1.527496 0.000000 5.841093 6.432313 4.511697 7.142976 6.090938 6.978053 4.771487 7.543224 6.468365 3.166207 2.595227 1.519681 0.000000 6.235763 7.828655 4.757052 7.169115 6.391863 8.077567 6.420822 9.184859 7.441676 3.563301 2.514884 1.359285 2.520710 0.000000 2.470585 2.474145 2.966451 3.140579 3.756943 3.795259 2.867905 3.248476 1.099841 3.934513 4.888179 6.124994 6.233224 7.328193 0.000000 2.433194 2.452940 3.779722 2.701122 3.317740 3.147745 3.684995 3.173887 1.102596 4.869526 6.064351 7.323287 7.554241 8.413861 1.802464 0.000000 3.022571 3.778511 2.122590 4.518399 3.368718 4.305092 2.423209 5.124012 3.646010 1.103633 2.213878 2.862637 2.918616 4.067312 3.646499 4.711295 0.000000 2.978238 4.768589 2.135923 4.232497 2.858113 4.735602 3.817633 6.298748 4.375205 1.104587 2.199335 2.832943 3.571886 3.539295 4.650585 5.258057 1.807115 0.000000 4.228455 6.442341 2.603825 4.807016 4.854609 6.851449 5.412518 7.837475 5.528073 2.159110 1.104378 2.172751 3.527133 2.616771 5.358522 6.373456 3.102887 2.525455 0.000000 4.278204 5.768429 2.610608 5.083739 5.178500 6.573388 4.552104 6.952581 4.998790 2.154548 1.108122 2.172998 2.834751 3.255572 4.548857 5.959585 2.522746 3.092254 1.784366 0.000000 2.322817 5.277795 2.842540 0.990997 3.195040 5.338236 5.606027 6.565417 3.668462 4.156616 4.910315 6.316116 7.258541 6.935631 4.023664 3.687751 4.841611 4.221351 4.541526 5.141683 0.000000 6.883430 7.390282 5.569586 8.194104 7.016824 7.856967 5.696271 8.461023 7.535070 4.180578 3.537564 2.179655 1.102848 2.650566 7.318380 8.623229 3.954470 4.432075 4.338616 3.817275 8.267933 0.000000 5.987016 6.386621 4.614169 7.223533 6.479437 7.188571 4.723344 7.349268 6.363116 3.498556 2.830522 2.176615 1.107609 3.279955 5.951131 7.450840 3.133079 4.172182 3.813848 2.619196 7.419101 1.790983 0.000000 5.398355 5.641063 4.330397 6.867417 5.464678 6.086419 3.955796 6.745626 5.928477 2.932221 2.935689 2.186084 1.107702 3.227319 5.820287 7.017432 2.398510 3.227168 3.941211 3.274498 7.078121 1.784616 1.777602 0.000000 2.697072 2.299423 4.000396 4.013806 1.712881 1.027604 2.992945 3.636165 2.856295 4.219160 5.751966 6.538857 6.649237 7.458209 3.856844 3.203242 3.927582 4.001341 6.186162 6.147672 4.618729 7.533588 6.966350 5.814176 0.000000 4.269226 2.339217 4.419295 5.881013 4.303432 3.159493 0.990647 3.020916 3.635413 3.995562 5.102805 5.468578 4.805043 6.700875 3.764928 4.553904 2.956095 4.390627 6.040990 5.104270 6.571089 5.605068 4.759751 3.887005 3.542793 0.000000 6.243056 8.221909 4.774067 6.952822 6.419039 8.393066 6.966067 9.646703 7.630369 3.811915 2.749768 2.148528 3.529146 1.096442 7.555217 8.523702 4.551301 3.678888 2.385710 3.550351 6.575762 3.745164 4.208369 4.172776 7.678882 7.362687 0.000000 7.200823 8.575987 5.773296 8.213438 7.241929 8.781934 7.079819 9.889643 8.352170 4.486490 3.526631 2.147475 2.764753 1.096225 8.246796 9.351961 4.839593 4.395421 3.711305 4.186886 7.994317 2.432063 3.586345 3.488002 8.197113 7.230572 1.866374 0.000000 0.7555068 0.2806160 0.2298952 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 35314 LenC2= 6385 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1369.05026704744 -1368.80699764131 0.243269406130 -1369.40497359603 -0.597975954712 -1368.05818625686 1.346787339166 -1369.73946962114 -1.681283364277 -1369.81269462302 -0.073225001881 -1369.81541002130 -0.002715398285 -1369.81580352393 -0.000393502623 -1369.81585992000 -0.000056396070 -1369.81586254953 -0.000002629538 -1369.81603207290 -0.000169523366 -1369.81603230214 -0.000000229243 -1369.81603234782 -0.000000045677 -1369.81603251948 -0.000000171660 -1369.81603253324 -0.000000013762 -1369.81603253465 -0.000000001407 -1369.81603253474 -0.000000000090 -1369.81603253476 -0.000000000020 -1369.81603253475 0.000000000015 -1369.81603253 19 1.366130895401e+03 -5.846444095071e+03 1.804791621554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.80855179e-01 -6.06965624e-01 -1.14152514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 15 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051457444 -0.057288294 -0.045387863 -0.074330462 0.051172162 0.046639343 -0.002626373 -0.005148393 0.028159574 -0.020627995 0.021260603 -0.023016181 0.105827722 0.067846690 0.035454169 0.019301354 0.007280465 0.038101161 -0.024166936 -0.025399103 0.004152383 0.090967004 -0.040571316 -0.088317028 -0.011752950 0.002124670 -0.020003290 -0.010453223 -0.013520050 0.019558405 -0.010492882 0.011234079 -0.002396080 0.010245009 0.006543987 -0.006093993 0.002861369 -0.011002361 -0.004560258 -0.017894408 -0.005842298 0.010059968 0.008591301 0.000184164 0.005527445 -0.000848852 -0.002771275 0.010192346 -0.002077530 0.002468880 -0.000208533 -0.003895332 -0.005111733 -0.007852578 0.001612010 -0.003944490 0.001257160 0.002930315 -0.005092765 0.002537685 -0.000340832 -0.000143237 -0.000978428 -0.003554830 -0.002685378 0.000061417 0.000914195 0.004631059 -0.005418880 0.002347701 0.000391378 -0.001020561 -0.004169215 0.000879694 0.001225778 -0.002071191 0.003402667 -0.000569890 -0.001019788 0.010957460 0.009286345 -0.003817737 -0.011857266 -0.006389617 0.105827722 0.027081404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.87780716586 -1369.87792019567 -0.000113029813 -1369.87791971730 0.000000478366 -1369.87800196882 -0.000082251521 -1369.87800180248 0.000000166345 -1369.87800225152 -0.000000449041 -1369.87800240426 -0.000000152738 -1369.87800241101 -0.000000006749 -1369.87800241198 -0.000000000974 -1369.87800241221 -0.000000000227 -1369.87800241220 0.000000000006 -1369.87800241221 -0.000000000009 -1369.87800241 12 1.364626769215e+03 -5.698970679641e+03 1.731887782402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.535023 -76.515735 -18.825556 -18.818697 -18.809448 -18.786095 -18.777864 -18.756063 -9.970251 -9.964390 -9.928696 -9.916765 -9.902807 -9.897426 -6.505355 -6.486270 -4.722458 -4.721904 -4.719804 -4.703235 -4.702480 -4.701179 -1.001505 -0.979097 -0.957565 -0.938261 -0.910004 -0.889265 -0.755668 -0.737427 -0.686711 -0.631042 -0.614514 -0.583626 -0.564191 -0.512308 -0.506866 -0.480505 -0.466667 -0.451682 -0.443342 -0.423568 -0.420552 -0.414363 -0.398496 -0.392693 -0.387287 -0.370367 -0.358756 -0.348786 -0.336003 -0.330771 -0.328917 -0.325449 -0.314977 -0.308029 -0.301296 -0.284236 -0.278021 -0.272026 -0.269074 -0.251052 -0.249475 -0.228854 -0.076604 -0.045755 -0.034406 -0.031277 -0.002452 0.004389 0.010309 0.039929 0.051866 0.053164 0.067296 0.087568 0.094573 0.101472 0.111730 0.118873 0.124134 0.137077 0.143469 0.151199 0.154684 0.167338 0.171426 0.175807 0.188015 0.210989 0.219575 0.234398 0.243945 0.244097 0.257598 0.261653 0.287014 0.291771 0.309669 0.330972 0.340025 0.356852 0.366376 0.380446 0.391893 0.397588 0.413027 0.426503 0.439376 0.443735 0.459115 0.467423 0.485864 0.513860 0.524022 0.570652 0.573129 0.587745 0.601596 0.610129 0.624385 0.652232 0.656352 0.661978 0.689925 0.713913 0.741766 0.745214 0.766733 0.783569 0.794636 0.826353 0.827038 0.834506 0.847162 0.874471 0.891383 0.912134 0.924203 0.939184 0.957090 0.971307 1.005962 1.031517 1.043031 1.051220 1.065831 1.084919 1.103479 1.110452 1.133762 1.146484 1.192821 1.223637 1.270055 1.312007 1.361469 1.437563 1.463837 1.536695 1.651302 1.685391 4.592070 4.612485 4.621145 4.653638 4.677498 4.708264 6.097456 6.245893 22.375107 22.522102 22.537498 22.599992 22.647146 22.685819 41.371765 41.382263 41.437522 41.478285 41.489391 41.504772 166.434545 166.612763 106.133180 106.133283 29.117664 29.117781 29.118554 29.117140 29.119213 29.118904 15.959274 15.951479 15.958238 15.956334 15.956245 15.955984 15.607669 15.607399 14.672179 14.673245 14.676413 14.674976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74226 1.22730 0.95416 1.02704 1.03981 0.26914 1.82900 1.82781 1.83247 0.16558 0.16608 0.16439 0.54989 0.53210 0.59666 0.25964 0.23926 0.23403 0.74225 1.22732 0.95366 1.02833 1.03402 0.27458 1.82869 1.83069 1.83046 0.16568 0.16553 0.16488 0.54516 0.56765 0.56892 0.22496 0.34354 0.21727 1.13247 0.85934 0.93973 0.96695 1.00527 1.11973 1.26452 0.34193 0.39666 0.49833 1.13237 0.85950 0.93853 0.95587 1.21558 1.00333 1.21906 0.49692 0.34842 0.49305 1.13265 0.85918 0.95292 1.01911 1.16939 1.12639 1.03825 0.49483 0.47304 0.40053 1.13239 0.85944 0.93791 0.96384 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26 27 28 P P O O O O O O C C C C C C H H H H H H H H H H H H H H 1.343376 1.286408 -0.524935 -0.662625 -0.666285 -0.669880 -0.699816 -0.592075 -1.014311 -0.284598 -0.531791 0.536794 -0.811039 -0.727961 0.335395 0.345485 0.268726 0.253126 0.229475 0.222879 0.404808 0.233364 0.225521 0.223667 0.423011 0.402172 0.225901 0.225209 0.00000 -2.21037390e+00 5.51685654e-01 6.05069887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6182 1.4022 0.1538 5.7926 -124.5180 -87.4856 -107.1899 9.1319 2.9207 1.5726 -18.1202 18.9122 -0.7921 9.1319 2.9207 1.5726 -228.4234 -25.9394 64.2118 -48.5602 25.5656 61.5128 -68.3288 3.7094 33.0983 -19.3110 -4976.9862 -1124.5214 -716.5644 9.3722 465.0418 -268.6836 0.8780 422.1090 -134.9596 -946.8889 -963.3012 -319.7376 -107.7264 110.3065 -40.9697 0 -1369.8780024 3.559E-9 7.904E-6 -13.4719114,14.0607824,-0.5888709,6.7893181,2.1714343,1.1691944 C01 [X(C6H14O6P2)] -2.2103739 0.5516857 0.060507 @ -0.000012273 0.000021942 -0.000007283 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0.000002175 230.0081219999999 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000195260 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H14O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.0081219999999 0 1 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6697.inp" -scrdir="/scratch/" chk=000195260-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 000195260 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 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 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| 0.000294 0.000056 0.086940 0.032252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.046083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.5781501447 184 416 184 64 64 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 28 28 28 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 0 230.0081219999999 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112185 0.000000 1.719577 4.088288 0.000000 1.714476 4.412181 2.642220 0.000000 1.607310 3.300088 2.800194 2.841466 0.000000 3.311011 1.704562 4.584282 4.608739 2.667683 0.000000 3.315737 1.750420 3.540557 4.901859 3.538616 2.753401 0.000000 4.557614 1.583891 5.502128 5.627642 4.826675 2.767540 2.823753 0.000000 1.864617 1.881922 2.957229 2.736606 2.880349 2.856108 2.705720 2.960936 0.000000 2.782959 4.434073 1.505774 4.037794 3.204062 4.797332 3.354064 5.876555 3.897978 0.000000 4.052758 5.781189 2.415642 4.963386 4.659423 6.304990 4.560756 7.118418 5.105285 1.535262 0.000000 5.308418 6.638898 3.808055 6.383284 5.611492 7.058535 5.177794 7.933006 6.304685 2.541010 1.527496 0.000000 5.841093 6.432314 4.511698 7.142977 6.090938 6.978053 4.771487 7.543225 6.468365 3.166207 2.595227 1.519681 0.000000 6.235763 7.828655 4.757052 7.169116 6.391863 8.077567 6.420822 9.184860 7.441677 3.563301 2.514884 1.359286 2.520710 0.000000 2.470585 2.474145 2.966451 3.140579 3.756942 3.795258 2.867905 3.248477 1.099841 3.934512 4.888178 6.124993 6.233224 7.328192 0.000000 2.433194 2.452939 3.779722 2.701122 3.317740 3.147745 3.684994 3.173886 1.102595 4.869526 6.064351 7.323286 7.554241 8.413861 1.802464 0.000000 3.022570 3.778510 2.122590 4.518399 3.368717 4.305091 2.423208 5.124012 3.646010 1.103633 2.213878 2.862637 2.918617 4.067313 3.646498 4.711294 0.000000 2.978238 4.768589 2.135923 4.232497 2.858113 4.735602 3.817633 6.298748 4.375206 1.104587 2.199335 2.832943 3.571886 3.539295 4.650585 5.258057 1.807115 0.000000 4.228455 6.442341 2.603825 4.807017 4.854609 6.851449 5.412518 7.837475 5.528073 2.159110 1.104378 2.172751 3.527133 2.616771 5.358522 6.373456 3.102888 2.525456 0.000000 4.278204 5.768428 2.610608 5.083739 5.178499 6.573388 4.552104 6.952581 4.998790 2.154549 1.108123 2.172999 2.834752 3.255573 4.548856 5.959585 2.522746 3.092254 1.784366 0.000000 2.322818 5.277794 2.842539 0.990997 3.195040 5.338236 5.606026 6.565418 3.668462 4.156615 4.910314 6.316116 7.258541 6.935631 4.023664 3.687751 4.841610 4.221351 4.541526 5.141682 0.000000 6.883430 7.390282 5.569586 8.194104 7.016824 7.856966 5.696271 8.461023 7.535071 4.180578 3.537564 2.179655 1.102848 2.650566 7.318380 8.623228 3.954470 4.432074 4.338616 3.817275 8.267933 0.000000 5.987015 6.386620 4.614169 7.223533 6.479437 7.188571 4.723343 7.349268 6.363117 3.498556 2.830522 2.176615 1.107609 3.279955 5.951130 7.450839 3.133079 4.172182 3.813848 2.619196 7.419100 1.790984 0.000000 5.398354 5.641063 4.330397 6.867417 5.464678 6.086419 3.955796 6.745626 5.928478 2.932221 2.935689 2.186084 1.107702 3.227319 5.820287 7.017432 2.398511 3.227168 3.941211 3.274499 7.078121 1.784616 1.777602 0.000000 2.697072 2.299423 4.000397 4.013805 1.712881 1.027604 2.992946 3.636165 2.856295 4.219160 5.751966 6.538857 6.649237 7.458209 3.856844 3.203242 3.927581 4.001341 6.186162 6.147672 4.618729 7.533588 6.966349 5.814176 0.000000 4.269225 2.339217 4.419295 5.881013 4.303431 3.159493 0.990647 3.020916 3.635413 3.995562 5.102805 5.468578 4.805043 6.700875 3.764927 4.553903 2.956095 4.390627 6.040990 5.104270 6.571089 5.605068 4.759750 3.887005 3.542793 0.000000 6.243056 8.221909 4.774067 6.952823 6.419039 8.393065 6.966067 9.646702 7.630369 3.811914 2.749768 2.148528 3.529146 1.096441 7.555216 8.523701 4.551302 3.678888 2.385710 3.550351 6.575761 3.745164 4.208369 4.172776 7.678882 7.362687 0.000000 7.200823 8.575987 5.773296 8.213438 7.241928 8.781934 7.079820 9.889644 8.352171 4.486489 3.526631 2.147475 2.764754 1.096225 8.246795 9.351961 4.839593 4.395420 3.711305 4.186887 7.994316 2.432064 3.586346 3.488002 8.197113 7.230572 1.866374 0.000000 C6H14O6P2 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 0 230.0081219999999 AuxInfo=1/0/N:14,13,11,10,9,12,6,7,8,4,5,3,2,1/E:(7,8)/CRV:1.3,6.3,9.1,11.1,13.4,14.4/rA:28P4P4OOO1OOO1CCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s10;s11;s12;s12;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s6;s7;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7555069 0.2806160 0.2298952 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= 7260 NPrTT= 35314 LenC2= 6385 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1369.10335098617 -1368.51927871479 0.584072271381 -1369.23923353308 -0.719954818288 -1368.06888406415 1.170349468933 -1369.83975975058 -1.770875686435 -1369.84105936401 -0.001299613426 -1369.87632742025 -0.035268056244 -1369.87743309985 -0.001105679597 -1369.87776388534 -0.000330785491 -1369.87778769798 -0.000023812644 -1369.87784531273 -0.000057614746 -1369.87784275215 0.000002560579 -1369.87784583384 -0.000003081693 -1369.87784582159 0.000000012255 -1369.87784588237 -0.000000060782 -1369.87784588588 -0.000000003512 -1369.87784588647 -0.000000000588 -1369.87784588653 -0.000000000064 -1369.87784588650 0.000000000029 -1369.87784589 19 1.364627607458e+03 -5.698971558455e+03 1.731887954966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.83D-15 1.15D-09 XBig12= 2.17D+02 5.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.83D-15 1.15D-09 XBig12= 7.82D+01 1.67D+00. 84 vectors produced by pass 2 Test12= 8.83D-15 1.15D-09 XBig12= 2.39D-01 5.88D-02. 84 vectors produced by pass 3 Test12= 8.83D-15 1.15D-09 XBig12= 1.48D-04 1.17D-03. 55 vectors produced by pass 4 Test12= 8.83D-15 1.15D-09 XBig12= 2.99D-08 1.33D-05. 9 vectors produced by pass 5 Test12= 8.83D-15 1.15D-09 XBig12= 2.45D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.15D-09 XBig12= 6.86D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.918 -9.950 132.023 -11.711 0.674 103.291 264.650 -32.255 220.026 -26.155 4.285 216.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.800S Wed Nov 1 22:57:58 2017 -76.53500 -76.51574 -18.82555 -18.81866 -18.80942 -18.78610 -18.77784 -18.75606 -9.97026 -9.96439 -9.92870 -9.91677 -9.90281 -9.89743 -6.50534 -6.48627 -4.72244 -4.72189 -4.71979 -4.70324 -4.70249 -4.70118 -1.00150 -0.97910 -0.95756 -0.93826 -0.90999 -0.88927 -0.75567 -0.73744 -0.68672 -0.63104 -0.61452 -0.58363 -0.56419 -0.51230 -0.50687 -0.48051 -0.46666 -0.45169 -0.44335 -0.42357 -0.42055 -0.41436 -0.39849 -0.39269 -0.38729 -0.37037 -0.35876 -0.34878 -0.33601 -0.33077 -0.32891 -0.32545 -0.31498 -0.30803 -0.30130 -0.28423 -0.27801 -0.27201 -0.26907 -0.25105 -0.24947 -0.22886 -0.07660 -0.04576 -0.03430 -0.03124 -0.00245 0.00439 0.01031 0.04000 0.05186 0.05316 0.06730 0.08756 0.09457 0.10147 0.11173 0.11887 0.12412 0.13707 0.14345 0.15119 0.15469 0.16733 0.17141 0.17580 0.18800 0.21100 0.21957 0.23444 0.24402 0.24411 0.25759 0.26166 0.28704 0.29180 0.30968 0.33098 0.34001 0.35684 0.36642 0.38046 0.39188 0.39758 0.41304 0.42664 0.43940 0.44376 0.45913 0.46750 0.48589 0.51384 0.52404 0.57065 0.57319 0.58773 0.60166 0.61014 0.62438 0.65226 0.65636 0.66199 0.68993 0.71393 0.74176 0.74526 0.76677 0.78360 0.79464 0.82641 0.82705 0.83452 0.84717 0.87448 0.89140 0.91214 0.92422 0.93917 0.95709 0.97131 1.00596 1.03152 1.04302 1.05122 1.06583 1.08491 1.10351 1.11046 1.13377 1.14649 1.19282 1.22363 1.27006 1.31200 1.36147 1.43756 1.46385 1.53667 1.65130 1.68543 4.59206 4.61250 4.62117 4.65365 4.67754 4.70827 6.09746 6.24592 22.37510 22.52210 22.53750 22.59998 22.64714 22.68581 41.37178 41.38227 41.43755 41.47828 41.48941 41.50478 166.43455 166.61278 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 P P O O O O O O C C C C C C H H H H H H H H H H H H H H 1.344175 1.286400 -0.525144 -0.662619 -0.666491 -0.669883 -0.699862 -0.592063 -1.014422 -0.284573 -0.531821 0.536863 -0.811142 -0.727971 0.335334 0.345430 0.268657 0.253160 0.229467 0.222886 0.404796 0.233387 0.225524 0.223676 0.422975 0.402149 0.225893 0.225219 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 P P O O O O O O C C C C C C 1.344175 1.286400 -0.525144 -0.257823 -0.666491 -0.246908 -0.297713 -0.592063 -0.333657 0.237244 -0.079468 0.536863 -0.128555 -0.276859 0.00000 -2.11190271e+00 6.66555978e-01 -5.37749651e-01 1.63917813e+02 -9.94976689e+00 1.32023430e+02 -1.17107060e+01 6.74323960e-01 1.03290713e+02 -15.4363 -11.4747 -6.8726 -5.4227 -0.0008 -0.0001 0.0013 18.0736 40.0866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0700 17.5634 40.0347 58.1670 78.4177 85.6461 106.2465 152.6262 158.4474 167.1326 183.7693 193.7924 213.3982 219.4410 261.5496 272.6607 285.0865 319.2742 339.3930 354.1797 355.7634 379.7099 392.9308 427.2950 448.1746 514.2175 617.4191 653.5693 696.1910 701.8082 727.8809 741.8370 754.0326 792.4140 797.2725 834.6055 852.3556 920.2833 949.4585 971.7659 981.6036 984.6782 1008.0189 1022.4092 1042.9752 1059.5195 1068.8844 1074.9843 1118.9370 1183.0125 1218.2139 1253.7146 1267.9481 1286.8568 1294.5755 1368.2317 1369.7949 1395.1233 1428.9126 1457.4340 1468.2871 1477.0107 1493.3667 1670.8585 2950.8667 2966.4598 2988.2001 3013.7858 3039.1977 3058.6165 3058.9887 3089.6844 3090.6926 3095.5276 3147.8429 3194.0497 3595.2406 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