Gaussian 09 GINC-KIMIK2073 CBGUSER 000232643 EM64L-G09RevD.01 20-Dec-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 232.1722999999999 0 1 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11004.inp" -scrdir="/scratch/" chk=000232643.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232643 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 2 3 6 9 7 7 8 18 14 10 11 17 12 13 19 20 21 22 23 24 14 25 15 26 16 16 27 28 1.4456 1.4496 1.7117 1.7435 1.2195 1.2191 1.4962 1.0298 1.4784 1.533 1.5325 1.1243 1.3931 1.3992 1.0964 1.0955 1.0974 1.1026 1.0959 1.0941 1.4045 1.1009 1.4006 1.0998 1.4065 1.3943 1.0913 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 10 10 11 1 1 12 8 8 8 19 19 20 8 8 8 22 22 23 9 9 14 9 9 15 7 7 12 13 13 16 14 14 15 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 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 3 6 9 6 9 9 8 18 18 5 14 14 10 11 17 11 17 17 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 12 16 16 16 27 27 15 28 28 121.2791 109.1394 108.337 105.9105 107.8245 102.8196 119.3552 116.4502 112.1607 125.1549 117.4114 117.4329 108.3543 111.9602 107.1962 111.2428 109.0749 108.8961 120.2345 119.2473 120.5171 110.8043 112.3668 111.3971 107.1725 107.4597 107.3963 111.2242 111.2382 112.7716 106.5251 107.6322 107.138 118.8562 121.5722 119.5692 120.2681 119.9201 119.8098 119.5425 119.3413 121.1162 120.0357 119.971 119.9932 119.2029 119.6163 121.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 18 18 18 4 4 5 5 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 1 1 13 13 1 1 12 12 9 9 25 25 9 9 26 26 7 7 12 12 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 18 8 18 8 18 12 13 12 13 12 13 10 11 17 10 11 17 12 16 12 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 7 16 7 16 16 27 16 27 15 28 15 28 14 28 14 28 -7.4966 132.2494 -139.5952 0.1508 107.3695 -112.8845 35.8421 -143.764 168.7742 -10.8319 -79.6036 100.7903 -167.4099 69.5394 -49.822 51.249 -71.8018 168.8369 -177.1133 2.9424 3.2005 -176.7438 171.9514 -68.1885 52.3738 -64.5649 55.2952 175.8575 55.572 175.4322 -64.0055 -65.0053 176.4203 56.0215 173.5938 55.0194 -65.3794 53.3511 -65.2234 174.3779 179.6824 -0.8904 -0.7165 178.7107 179.9393 0.451 0.3343 -179.154 -179.267 0.6762 1.2941 -178.7626 0.1079 -179.7778 179.5968 -0.2889 179.6982 -0.3852 -0.2451 179.6714 -0.1503 179.9345 179.7353 -0.1798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 7750 NPrTT= 39152 LenC2= 6964 LenP2D= 22528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.48D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00085 0.00173 0.00302 0.00408 0.00655 0.01312 0.01641 0.01655 0.01943 0.02026 0.02078 0.02098 0.02125 0.02222 0.02486 0.03928 0.04258 0.05025 0.05351 0.05455 0.05687 0.06324 0.07539 0.08750 0.09707 0.10125 0.11614 0.12077 0.13145 0.14051 0.15090 0.15608 0.15894 0.15916 0.16011 0.16016 0.16031 0.16175 0.16390 0.16897 0.17445 0.17798 0.19419 0.21854 0.22113 0.22840 0.24145 0.24444 0.25029 0.25375 0.26722 0.27753 0.30311 0.31560 0.31938 0.33303 0.33616 0.33719 0.33983 0.34092 0.34123 0.34295 0.34586 0.34662 0.35168 0.36225 0.37268 0.41265 0.42050 0.43687 0.44720 0.45858 0.46315 0.48912 0.90948 0.94373 0.95391 RFO step: Lambda=-5.15633022D-08. 1 2 3 0.00245298 0.00000339 0.00000000 0.00000226 0.00000120 0.00000120 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 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 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 3.07636 3.08765 3.56720 3.57834 2.43713 2.43501 2.84403 1.97062 2.81582 2.92031 2.91802 2.08903 2.64531 2.65326 2.08796 2.09047 2.08344 2.08701 2.08802 2.09202 2.66525 2.06694 2.67460 2.06960 2.66977 2.66481 2.06733 2.06568 2.13554 1.85596 1.87941 1.94049 1.85636 1.75888 1.96589 1.80479 1.94237 2.17318 2.05360 2.05641 1.84356 1.98593 1.84656 1.96804 1.90604 1.90826 2.06348 2.05413 2.16489 1.91024 1.94213 1.93389 1.88328 1.89907 1.89403 1.93953 1.92547 1.93737 1.88207 1.89347 1.88406 2.02697 2.14190 2.11417 2.05981 2.09245 2.13064 2.06877 2.07617 2.13824 2.10021 2.09038 2.09259 2.07618 2.08026 2.12672 0.54020 2.63900 -1.82256 0.27624 2.49864 -1.68575 0.56547 -2.53794 2.88273 -0.22068 -1.37493 1.80484 -2.90235 1.21286 -0.88241 1.36319 -0.80478 -2.90005 -3.13278 0.00912 0.01089 -3.13039 3.05937 -1.14395 0.96505 -1.04466 1.03521 -3.13898 1.08047 -3.12284 -1.01384 -1.05364 -3.14023 1.05525 3.13032 1.04373 -1.04397 1.00644 -1.08016 3.11533 -3.11316 0.01026 -0.01236 3.11105 3.11139 -0.00510 0.01039 -3.10609 -3.13676 0.00452 0.02270 -3.11921 -0.00022 -3.13818 3.11568 -0.02228 -3.13715 -0.00331 0.00477 3.13861 -0.00694 -3.14056 3.13102 -0.00261 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00026 -0.00034 0.00026 0.00059 0.00001 -0.00026 -0.00015 0.00024 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00012 0.00002 -0.00004 0.00007 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00006 0.00001 0.00000 0.00003 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00298 0.00306 0.00316 0.00324 0.00306 0.00315 0.00081 0.00092 0.00067 0.00078 0.00122 0.00133 -0.00046 -0.00052 -0.00055 -0.00068 -0.00074 -0.00077 -0.00005 -0.00003 -0.00007 -0.00004 -0.00037 -0.00036 -0.00035 -0.00030 -0.00029 -0.00028 -0.00022 -0.00021 -0.00020 0.00035 0.00026 0.00027 0.00027 0.00019 0.00020 0.00026 0.00018 0.00019 0.00015 0.00024 0.00004 0.00012 -0.00010 -0.00018 0.00001 -0.00006 0.00000 -0.00003 -0.00009 -0.00011 -0.00007 -0.00003 0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00008 0.00003 0.00004 -0.00001 0.00003 0.00004 0.00011 -0.00003 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00007 0.00002 -0.00009 -0.00006 -0.00006 -0.00003 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00001 0.00011 0.00001 0.00011 0.00001 -0.00010 -0.00018 -0.00012 -0.00020 -0.00008 -0.00015 0.00023 0.00022 0.00021 0.00036 0.00035 0.00034 -0.00009 -0.00009 -0.00005 -0.00005 0.00040 0.00041 0.00037 0.00039 0.00041 0.00036 0.00039 0.00041 0.00036 0.00041 0.00038 0.00037 0.00041 0.00038 0.00037 0.00042 0.00040 0.00038 -0.00004 -0.00010 0.00004 -0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00003 0.00007 0.00007 0.00000 0.00001 0.00000 0.00009 0.00000 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00032 -0.00035 0.00031 0.00065 0.00003 -0.00035 -0.00021 0.00019 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00002 -0.00011 0.00003 -0.00006 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00006 -0.00009 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00307 0.00306 0.00326 0.00325 0.00316 0.00315 0.00071 0.00074 0.00055 0.00058 0.00114 0.00117 -0.00023 -0.00030 -0.00034 -0.00032 -0.00039 -0.00043 -0.00014 -0.00012 -0.00012 -0.00009 0.00002 0.00005 0.00002 0.00009 0.00011 0.00009 0.00017 0.00019 0.00016 0.00075 0.00065 0.00064 0.00068 0.00058 0.00057 0.00068 0.00058 0.00057 0.00011 0.00014 0.00008 0.00011 -0.00004 -0.00012 0.00000 -0.00008 -0.00006 -0.00008 -0.00008 -0.00011 -0.00008 0.00000 0.00000 0.00008 -0.00002 0.00002 0.00001 0.00005 0.00007 0.00004 0.00000 -0.00004 3.07633 3.08772 3.56728 3.57834 2.43714 2.43502 2.84412 1.97062 2.81583 2.92026 2.91801 2.08904 2.64530 2.65326 2.08794 2.09049 2.08344 2.08703 2.08801 2.09204 2.66523 2.06695 2.67461 2.06960 2.66976 2.66479 2.06732 2.06569 2.13523 1.85561 1.87973 1.94114 1.85639 1.75853 1.96569 1.80498 1.94235 2.17323 2.05357 2.05638 1.84359 1.98595 1.84645 1.96807 1.90598 1.90834 2.06347 2.05414 2.16489 1.91025 1.94213 1.93388 1.88329 1.89907 1.89402 1.93955 1.92549 1.93737 1.88213 1.89338 1.88406 2.02696 2.14189 2.11420 2.05981 2.09245 2.13064 2.06876 2.07616 2.13826 2.10021 2.09038 2.09259 2.07617 2.08027 2.12672 0.54327 2.64206 -1.81930 0.27949 2.50180 -1.68260 0.56618 -2.53720 2.88328 -0.22010 -1.37379 1.80601 -2.90258 1.21256 -0.88274 1.36287 -0.80518 -2.90048 -3.13292 0.00901 0.01078 -3.13048 3.05939 -1.14390 0.96507 -1.04458 1.03532 -3.13889 1.08064 -3.12265 -1.01368 -1.05289 -3.13959 1.05590 3.13100 1.04430 -1.04340 1.00712 -1.07958 3.11591 -3.11304 0.01040 -0.01228 3.11116 3.11135 -0.00521 0.01039 -3.10618 -3.13681 0.00443 0.02262 -3.11932 -0.00030 -3.13818 3.11569 -0.02220 -3.13717 -0.00329 0.00477 3.13865 -0.00686 -3.14053 3.13102 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.007940 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.672681e-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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 2 3 6 9 7 7 8 18 14 10 11 17 12 13 19 20 21 22 23 24 14 25 15 26 16 16 27 28 1.6279 1.6339 1.8877 1.8936 1.2897 1.2886 1.505 1.0428 1.4901 1.5454 1.5442 1.1055 1.3998 1.404 1.1049 1.1062 1.1025 1.1044 1.1049 1.1071 1.4104 1.0938 1.4153 1.0952 1.4128 1.4102 1.094 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 10 10 11 1 1 12 8 8 8 19 19 20 8 8 8 22 22 23 9 9 14 9 9 15 7 7 12 13 13 16 14 14 15 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 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 3 6 9 6 9 9 8 18 18 5 14 14 10 11 17 11 17 17 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 12 16 16 16 27 27 15 28 28 122.3577 106.3387 107.6824 111.1817 106.3616 100.7766 112.6372 103.4069 111.2896 124.5139 117.6624 117.8237 105.6284 113.7853 105.8001 112.7602 109.2079 109.3352 118.2287 117.693 124.039 109.4488 111.276 110.8038 107.9037 108.8089 108.5201 111.127 110.3214 111.0032 107.8344 108.4879 107.9487 116.1369 122.7217 121.1331 118.0184 119.8887 122.0767 118.532 118.9558 122.5122 120.3332 119.7697 119.8968 118.9563 119.1901 121.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 18 18 18 4 4 5 5 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 1 1 13 13 1 1 12 12 9 9 25 25 9 9 26 26 7 7 12 12 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 18 8 18 8 18 12 13 12 13 12 13 10 11 17 10 11 17 12 16 12 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 7 16 7 16 16 27 16 27 15 28 15 28 14 28 14 30.9512 151.2037 -104.4251 15.8273 143.1613 -96.5862 32.3991 -145.4134 165.1685 -12.644 -78.7775 103.4099 -166.2927 69.4916 -50.5582 78.1051 -46.1106 -166.1604 -179.4949 0.5228 0.6241 -179.3582 175.2888 -65.5434 55.2933 -59.8549 59.313 -179.8503 61.9067 -178.9255 -58.0888 -60.3691 -179.9222 60.4616 179.3543 59.8012 -59.8151 57.6647 -61.8884 178.4954 -178.3708 0.5878 -0.7083 178.2503 178.2695 -0.292 0.5954 -177.9661 -179.7229 0.2588 1.3007 -178.7177 -0.0128 -179.8044 178.5153 -1.2763 -179.7454 -0.1895 0.273 179.829 -0.3974 -179.941 179.394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1722999999999 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445584 0.000000 1.449630 2.523332 0.000000 6.286750 6.450530 7.292614 0.000000 5.276522 5.095023 6.551448 2.164621 0.000000 1.711674 2.577221 2.528176 6.748152 5.603202 0.000000 5.213912 5.299079 6.323723 1.219513 1.219127 5.663041 0.000000 2.771140 2.924948 3.806932 7.092204 5.575407 1.496168 5.939491 0.000000 1.743535 2.591429 2.586248 4.717083 4.127638 2.700758 3.762167 3.732915 0.000000 4.064574 4.433185 4.949196 7.624991 6.205302 2.456215 6.562764 1.532973 4.754807 0.000000 3.349895 3.076854 4.133460 8.326933 6.669642 2.510331 7.132807 1.532450 4.736556 2.529969 0.000000 2.725227 3.010457 3.867392 3.573943 2.736898 3.389521 2.491165 3.958576 1.393124 4.900284 5.063175 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3.679117 0.000000 4.478030 4.984855 5.081116 8.551275 7.230385 2.799123 7.509564 2.197357 5.347397 1.095540 2.773860 5.712185 6.145299 6.770088 7.146282 7.429152 3.109926 2.550892 1.763937 0.000000 4.234191 4.806453 5.135978 6.999045 5.786582 2.659018 6.028879 2.186729 4.530385 1.097398 3.491174 4.590819 5.335527 5.433632 6.084336 6.132575 2.552441 2.843359 1.768691 1.767310 0.000000 3.052404 2.387549 3.829914 8.209561 6.531847 2.825312 7.000052 2.188063 4.537103 3.493168 1.102631 4.870839 5.725652 6.263482 6.950402 7.186558 2.480554 3.313263 3.796470 3.820853 4.346129 0.000000 4.352086 3.904760 5.216742 8.793358 6.982139 3.463070 7.595566 2.183129 5.619660 2.754263 1.095878 5.749409 6.825603 7.050459 7.953980 8.058783 2.554318 3.815289 2.604243 3.044150 3.789694 1.761857 0.000000 3.704485 3.686101 4.125578 9.146521 7.608525 2.775947 7.974358 2.200756 5.230769 2.857463 1.094083 5.781183 6.206089 7.124739 7.477104 7.883526 3.109294 2.714530 3.281234 2.664828 3.839440 1.773032 1.761983 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-0.08751 0.17478 0.03312 -0.00812 -0.02304 0.03088 -0.06051 -0.06534 0.01747 0.02500 0.00564 -0.00199 0.00067 -0.02404 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22758 0.97488 1.00626 1.15380 0.39434 1.80042 1.80000 1.79893 0.20812 0.20751 0.20831 0.75715 0.75288 0.73497 0.46172 0.27856 0.37289 1.13252 0.85906 0.95652 1.02783 1.24859 1.14532 1.02156 0.46168 0.38757 0.30008 1.13252 0.85905 0.95672 1.01709 1.17212 1.02631 1.21688 0.41992 0.30898 0.45498 1.13261 0.85892 0.98325 0.90788 0.96336 1.31196 1.07225 0.18613 0.40501 0.35355 1.13260 0.85892 0.98344 0.90655 1.33247 0.98665 1.02870 0.40332 0.21307 0.32645 1.15933 0.83099 0.81781 0.82475 1.15848 0.92110 0.98538 0.47754 0.17303 0.30568 1.15949 0.83052 0.90107 0.55835 0.99949 1.00112 0.98613 0.11569 0.14588 0.26834 1.17442 0.81421 0.73696 0.52579 0.91768 0.74046 0.90573 0.10892 0.01341 0.05577 1.17424 0.81386 0.75211 0.51012 0.87522 0.93363 0.86026 -0.11179 0.00092 0.19388 1.17422 0.81429 0.72643 0.68866 0.93286 0.91722 0.87332 0.21912 0.21299 0.13996 1.17422 0.81432 0.72609 0.68145 0.87359 0.92844 0.92513 0.13067 0.21204 0.21250 1.17434 0.81395 0.75288 0.57323 0.90804 0.93735 0.78018 0.03092 0.20834 0.18064 1.17440 0.81400 0.75766 0.56401 0.94913 0.90690 0.75466 0.05246 0.11979 0.16720 1.17437 0.81393 0.76947 0.34758 0.87139 0.86164 0.85414 -0.14501 -0.08754 0.16218 1.17438 0.81411 0.75754 0.52088 0.91379 0.92398 0.78545 -0.07954 0.13175 0.21553 1.17439 0.81403 0.75857 0.56529 0.97390 0.88320 0.75940 0.16012 0.08800 0.18557 0.50952 0.26845 0.48357 0.17597 0.51150 0.25955 0.51355 0.27591 0.51156 0.24721 0.50662 0.21917 0.51315 0.27086 0.51345 0.27884 0.49890 0.19269 0.50449 0.20319 0.51373 0.23255 0.50472 0.20325 -0.8762 -0.9902 4.2297 4.4316 -113.2120 -97.6545 -103.6969 -19.2039 -4.7908 -0.9054 -8.3575 7.2000 1.1576 -19.2039 -4.7908 -0.9054 -34.9272 -4.0850 -20.4391 21.4894 -6.4446 26.8332 15.0226 -0.0645 10.5330 -1.1573 -4128.7139 -1418.6098 -565.2545 81.2156 115.3254 154.3109 -79.0896 98.2489 -44.8471 -907.4720 -699.6419 -335.3394 -14.2494 67.5868 90.5800 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 0 232.1722999999999 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627939 0.000000 1.633914 2.857805 0.000000 6.472227 6.639225 7.569774 0.000000 5.393784 5.142906 6.804507 2.281843 0.000000 1.887682 2.818245 2.908935 6.945319 5.734100 0.000000 5.328085 5.404043 6.546045 1.289671 1.288554 5.798463 0.000000 2.831130 3.033655 3.827820 7.930604 6.381962 1.504996 6.712278 0.000000 1.893574 2.847533 2.828146 4.765543 4.163984 2.913019 3.752885 4.181354 0.000000 4.159274 4.444236 5.158611 8.328247 6.787415 2.430282 7.175912 1.545363 5.150428 0.000000 3.384412 3.538222 3.809222 9.255630 7.739243 2.554203 8.030948 1.544151 5.098990 2.572728 0.000000 2.837726 3.162268 4.100401 3.647202 2.766996 3.539761 2.493419 4.574835 1.399837 5.358987 5.735981 0.000000 2.833391 4.046129 3.039409 5.025882 5.034542 3.802381 4.299035 5.219699 1.404045 6.125567 5.981985 2.476129 0.000000 4.137321 4.531276 5.195273 2.380734 2.381813 4.770454 1.490069 5.885908 2.384992 6.512183 7.092179 1.410391 2.808980 0.000000 4.154081 5.191664 4.440426 4.183994 4.812874 4.982810 3.791389 6.406170 2.416924 7.159221 7.303102 2.853905 1.415340 2.431779 0.000000 4.680219 5.399120 5.358389 2.774399 3.653399 5.391876 2.500919 6.697124 2.787154 7.334602 7.793270 2.475294 2.451051 1.412779 1.410158 0.000000 2.868107 2.487434 4.134700 7.548240 5.790470 2.095966 6.283364 1.105467 4.135712 2.175841 2.176424 4.266849 5.362030 5.614460 6.485758 6.600321 0.000000 2.358737 3.597455 2.788186 7.533630 6.549794 1.042809 6.466810 2.119462 3.330173 2.802237 2.705372 4.204768 3.867533 5.318765 5.079122 5.706074 2.975765 0.000000 4.974373 4.980099 5.971988 9.115277 7.408939 3.401803 7.938719 2.178532 6.086137 1.104899 2.815373 6.205831 7.135756 7.387423 8.183423 8.301011 2.517022 3.805738 0.000000 4.570002 5.156006 5.298428 8.871627 7.532033 2.731130 7.781282 2.202847 5.533203 1.106231 2.839845 5.922022 6.304851 7.007068 7.341753 7.659820 3.105238 2.681566 1.787750 0.000000 4.334298 4.613566 5.533968 7.545072 6.022256 2.636014 6.439777 2.194066 4.934468 1.102508 3.528114 4.905882 5.941604 5.924158 6.805838 6.803980 2.511462 3.153335 1.794944 1.792783 0.000000 2.986942 3.006529 3.185581 9.205882 7.734996 2.837847 7.978581 2.198509 4.852433 3.532674 1.104398 5.590901 5.698151 6.971778 7.070657 7.629849 2.515497 3.017234 3.822486 3.855576 4.371278 0.000000 4.342753 4.186366 4.836624 9.991640 8.313257 3.499950 8.740364 2.188685 6.048558 2.828122 1.104932 6.547648 7.015705 7.919519 8.316795 8.722011 2.530830 3.737891 2.620371 3.190722 3.834968 1.785507 0.000000 3.844348 4.365977 3.936108 9.767891 8.421442 2.837818 8.594332 2.198948 5.474800 2.839605 1.107052 6.268621 6.150813 7.558488 7.476949 8.105316 3.103808 2.567320 3.185536 2.658437 3.848423 1.794620 1.788951 0.000000 2.982138 2.797600 4.480022 3.992816 2.446886 3.502998 2.713490 4.206543 2.193445 4.961657 5.436305 1.093777 3.471669 2.186489 3.947476 3.465211 3.673323 4.365080 5.670683 5.694923 4.479588 5.339924 6.106540 6.119971 0.000000 2.921738 4.320709 2.526034 6.103563 6.098735 3.915332 5.393436 5.325289 2.168704 6.298909 5.834603 3.452517 1.095184 3.903413 2.202031 3.455428 5.622117 3.730689 7.312751 6.342592 6.284779 5.481981 6.913480 5.855355 4.357194 0.000000 5.009747 6.144256 5.013560 4.841708 5.781984 5.820990 4.671696 7.286287 3.412687 8.016153 8.093329 3.947866 2.176591 3.426190 1.093982 2.173295 7.452746 5.766792 9.068839 8.092948 7.695477 7.841764 9.142463 8.161773 5.041384 2.540297 0.000000 5.772898 6.445267 6.417782 2.422270 3.968821 6.430868 2.690099 7.728345 3.879798 8.282374 8.862929 3.450591 3.452920 2.167304 2.193259 1.093113 7.617008 6.727595 9.244217 8.593404 7.679266 8.719456 9.782684 9.163344 4.347729 4.379470 2.532387 0.000000 0.7811329 0.2534419 0.2174139 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= 190 191 191 191 191 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6831 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1156.56078753131 -1156.67341389920 -0.112626367888 -1154.01698257862 2.656431320580 -1156.99264000739 -2.975657428775 -1157.19859611420 -0.205956106801 -1157.19293249665 0.005663617541 -1157.19066682148 0.002265675172 -1157.26481009311 -0.074143271629 -1157.26744065070 -0.002630557585 -1157.26767761430 -0.000236963604 -1157.26773044375 -0.000052829449 -1157.26773149348 -0.000001049731 -1157.26781576923 -0.000084275752 -1157.26780900600 0.000006763232 -1157.26781731178 -0.000008305782 -1157.26781745778 -0.000000145997 -1157.26781757241 -0.000000114631 -1157.26781762227 -0.000000049861 -1157.26781762626 -0.000000003992 -1157.26781762667 -0.000000000407 -1157.26781762673 -0.000000000061 -1157.26781762673 -0.000000000005 -1157.26781763 22 1.154779388589e+03 -5.281314048595e+03 1.688426631260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44720295e-01 -3.89562644e-01 1.66410602e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.048839080 0.039019250 0.100403404 -0.010473362 0.100022096 -0.157814704 -0.088404180 -0.159019260 0.019031755 0.090908543 -0.025505431 0.016394225 -0.032514600 0.084402229 -0.034098183 -0.012603531 0.035567628 0.033360681 -0.047151785 -0.046008928 0.013576486 0.008265199 0.002281470 -0.004683682 0.053561043 -0.011829735 0.010438023 0.007432390 -0.000046645 0.003391795 -0.001696586 0.002643909 -0.013630485 0.003432636 0.017784766 -0.006874120 -0.011540282 -0.013475400 0.005681073 -0.012329042 -0.013104446 0.003684993 -0.000119857 -0.006475616 0.002242241 0.015982858 0.003853527 0.000400594 -0.007843783 -0.003430312 0.005306361 0.003250538 -0.007832126 -0.004721710 -0.001046074 0.004915818 -0.002506065 -0.006942525 -0.003479375 0.001657742 0.004427134 -0.001525367 0.001650587 0.001074939 -0.001402196 0.000433846 -0.000024470 0.007308430 0.001268534 -0.004556709 -0.004278114 0.006427146 0.001429192 -0.003432348 0.000881450 0.000507339 0.003138685 -0.001596944 0.000191115 -0.001503853 0.000604503 -0.002055219 0.001411342 -0.000909545 0.159019260 0.036743093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1157.35044163753 -1157.35052203428 -0.000080396757 -1157.35048431558 0.000037718705 -1157.35052430890 -0.000039993322 -1157.35052594060 -0.000001631697 -1157.35047453238 0.000051408220 -1157.35047432302 0.000000209358 -1157.35047423573 0.000000087293 -1157.35047472082 -0.000000485092 -1157.35047479076 -0.000000069939 -1157.35047479652 -0.000000005761 -1157.35047479721 -0.000000000688 -1157.35047479726 -0.000000000054 -1157.35047479727 -0.000000000007 -1157.35047479728 -0.000000000011 -1157.35047480 15 1.152843903411e+03 -5.173012081597e+03 1.635982422136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 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 -88.314781 -18.818773 -18.818682 -18.781945 -18.781163 -14.229535 -14.049548 -10.002960 -9.988906 -9.970438 -9.966867 -9.964538 -9.962065 -9.958519 -9.905337 -9.899102 -7.905969 -5.925782 -5.924189 -5.923112 -1.128782 -0.989971 -0.973958 -0.896298 -0.849077 -0.847486 -0.771023 -0.744572 -0.711637 -0.671675 -0.650982 -0.636232 -0.594228 -0.559714 -0.550011 -0.524012 -0.487376 -0.484785 -0.481452 -0.476196 -0.454860 -0.447609 -0.437725 -0.436663 -0.409859 -0.405904 -0.389276 -0.381844 -0.378172 -0.369023 -0.357737 -0.354176 -0.323385 -0.317006 -0.291155 -0.287472 -0.282625 -0.278303 -0.275494 -0.263056 -0.257744 -0.256090 -0.255104 -0.233410 -0.156988 -0.107454 -0.101037 -0.075688 -0.036164 -0.027058 -0.003989 0.044731 0.050360 0.057947 0.089863 0.094713 0.100764 0.104604 0.109217 0.116077 0.120051 0.133443 0.140832 0.147011 0.159091 0.170013 0.170966 0.177045 0.183294 0.195214 0.202640 0.205563 0.218024 0.233455 0.257328 0.262663 0.265958 0.278762 0.286430 0.288732 0.293128 0.294868 0.312858 0.320270 0.324975 0.331883 0.340129 0.344315 0.350679 0.364429 0.366383 0.370770 0.383584 0.385153 0.425345 0.441500 0.447045 0.455548 0.471998 0.487847 0.508392 0.519512 0.532764 0.535020 0.557043 0.564761 0.578180 0.604635 0.605847 0.620632 0.641840 0.649083 0.659546 0.662532 0.694360 0.699770 0.725834 0.740365 0.777051 0.789266 0.799644 0.807233 0.812576 0.828930 0.863850 0.881421 0.893562 0.914986 0.924011 0.943951 0.960026 0.976272 0.987907 1.025130 1.036517 1.046249 1.058798 1.085606 1.103451 1.122312 1.138523 1.216864 1.236781 1.266334 1.280200 1.321702 1.349287 1.397964 1.420732 1.527659 1.561495 1.729680 5.045317 5.096115 5.167290 7.365159 22.220748 22.478381 22.498088 22.511732 22.592779 22.614540 22.619805 22.640474 22.723973 31.323259 31.423479 41.412343 41.427543 41.433227 41.537289 191.608722 121.098163 29.116576 29.116822 29.118887 29.118847 22.046770 22.047699 15.954638 15.953119 15.953346 15.954598 15.954461 15.955640 15.960479 15.956667 15.956639 18.407073 17.469156 17.475390 17.476633 2.501498 2.558009 2.819717 2.843880 1.797543 1.697055 1.869914 1.737440 1.650772 2.005700 2.249702 1.358379 1.695822 2.005609 1.528259 1.800927 1.707786 1.789213 1.769460 1.744335 1.962229 2.249234 1.426273 1.340125 1.261024 2.241930 1.154474 1.268696 1.365969 1.485513 1.043197 1.297336 1.196600 1.170140 1.562126 1.510985 1.985350 1.973976 2.355705 2.177909 2.273332 2.542580 2.370154 1.984471 2.426951 2.592113 2.384754 1.852289 2.809826 2.838094 2.789670 2.628897 1.679583 1.864604 1.292025 1.800306 1.083757 1.406795 1.180183 1.480073 1.545184 1.829998 1.817888 1.034763 1.352074 1.080372 2.270246 1.197622 1.136240 1.708768 1.506802 1.957976 1.462699 1.303395 1.516143 1.413208 1.391755 1.518927 1.783976 1.664046 1.468134 1.499211 1.784839 1.091611 1.582427 1.875418 1.930622 1.986859 1.810164 1.688224 2.059468 2.247209 2.173300 2.070329 2.059389 2.420089 1.824380 2.120600 2.248890 2.248108 2.374669 2.557281 2.620518 2.449617 2.385867 3.146207 2.264499 2.340689 2.097534 2.145362 2.354946 2.456783 2.711854 2.666427 2.586812 2.520950 2.421301 2.723433 2.492559 2.600111 2.478313 2.603687 2.610959 2.565819 2.803296 2.633171 2.729722 2.878527 3.011703 3.009905 2.985326 3.028195 3.129887 3.004301 2.802159 2.945562 2.955002 2.708522 2.597269 2.636345 2.610744 2.683039 2.666513 3.113923 2.704670 3.706100 4.007106 3.953804 3.769676 4.843172 4.602702 5.360294 13.847726 13.876657 13.825462 29.755551 57.407782 57.415448 57.409245 57.406002 57.395018 57.396063 57.377669 57.395462 57.384546 80.066910 80.073685 105.855739 105.852965 105.851720 105.838394 495.392751 1.152843903411D+03 PT7612.400S 2017-12-20T01:19:01.000+01:00 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 1.120797 -0.540737 -0.564565 -0.174911 -0.172175 -0.654089 0.033938 0.006646 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6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97832 1.00461 1.14531 0.60052 1.79746 1.79636 1.79639 0.20940 0.20851 0.20949 0.70192 0.69852 0.68795 0.50819 0.34246 0.43437 1.13287 0.85889 0.98051 1.02176 1.23423 1.05091 0.97314 0.50591 0.40624 0.35905 1.13287 0.85889 0.98058 1.01092 1.11210 0.93501 1.21065 0.44254 0.34524 0.49892 1.13277 0.85881 0.99276 0.93113 0.95960 1.27318 1.05035 0.22629 0.40604 0.36499 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0.50768 0.27147 0.50951 0.28537 0.50850 0.24705 0.50825 0.23765 0.50867 0.26916 0.50864 0.28905 0.49779 0.17430 0.50409 0.19543 0.51197 0.23359 0.50498 0.19979 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.911845 -0.523527 -0.527711 -0.195909 -0.188800 -0.487087 0.024226 -0.088250 0.033862 -0.654677 -0.662431 -0.358057 -0.263736 0.403053 -0.167487 -0.350131 0.269592 0.298161 0.220842 0.205127 0.244458 0.254104 0.222175 0.202317 0.327902 0.300476 0.254437 0.295225 0.00000 -7.82434791e-01 -6.69334235e-01 1.73145392e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9888 -1.7013 4.4009 5.1203 -115.5193 -94.1183 -105.6718 -19.5213 -6.3581 -0.9910 -10.4161 10.9848 -0.5687 -19.5213 -6.3581 -0.9910 -108.5229 -22.7189 -14.0386 5.4970 -4.1071 23.5189 4.3623 -5.0532 12.1003 -1.9519 -4928.9932 -1419.1235 -550.7630 215.7410 103.2200 314.9784 -121.0033 88.8172 -77.5672 -968.7545 -802.4097 -353.2118 -28.0017 54.6708 154.7489 0 -1157.3504748 4.728E-9 6.463E-6 -7.7441496,8.1669321,-0.4227825,-14.5135725,-4.727061,-0.7367757 C01 [X(C9H12N2O4S1)] -0.7824348 -0.6693342 1.7314539 @ 0.000003552 -0.000012650 -0.000003358 -0.000002093 0.000007859 0.000000347 -0.000008430 -0.000007644 -0.000015218 0.000006481 -0.000008549 0.000009767 -0.000008557 0.000004148 0.000002204 0.000010758 0.000018323 0.000015774 -0.000001164 0.000005500 -0.000000295 -0.000015076 -0.000011040 0.000003251 0.000000398 0.000003574 0.000003866 -0.000006240 0.000010005 -0.000011736 0.000008010 0.000008837 -0.000001896 0.000003636 -0.000008177 0.000011216 0.000001125 0.000005877 -0.000004673 -0.000006673 -0.000001525 -0.000000750 0.000009278 0.000008631 0.000003417 -0.000007079 -0.000002983 0.000000933 0.000002322 0.000002120 0.000000713 0.000009429 0.000003903 -0.000004654 0.000001819 -0.000007319 -0.000000946 -0.000003104 -0.000006580 0.000001348 -0.000001198 -0.000002427 0.000000357 0.000003338 -0.000009755 -0.000007331 0.000000380 -0.000002169 -0.000004234 -0.000003083 -0.000003173 -0.000001998 0.000000636 0.000004739 0.000000267 -0.000000419 -0.000000194 -0.000000061 0.000000593 0.000000322 -0.000000572 0.000001359 0.000000348 0.000004262 232.1722999999999 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000232643 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.1722999999999 0 1 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12544.inp" -scrdir="/scratch/" chk=000232643-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232643 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000165 0.000049 0.081308 0.032208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.885915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.8352484174 192 444 192 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 0 232.1722999999999 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627939 0.000000 1.633914 2.857805 0.000000 6.472227 6.639226 7.569774 0.000000 5.393784 5.142906 6.804507 2.281843 0.000000 1.887683 2.818246 2.908936 6.945320 5.734100 0.000000 5.328085 5.404044 6.546045 1.289672 1.288554 5.798463 0.000000 2.831130 3.033655 3.827820 7.930605 6.381962 1.504996 6.712278 0.000000 1.893574 2.847534 2.828147 4.765543 4.163984 2.913019 3.752885 4.181354 0.000000 4.159275 4.444236 5.158611 8.328247 6.787415 2.430281 7.175911 1.545363 5.150428 0.000000 3.384412 3.538221 3.809222 9.255630 7.739243 2.554203 8.030947 1.544151 5.098990 2.572728 0.000000 2.837725 3.162268 4.100401 3.647202 2.766996 3.539761 2.493419 4.574834 1.399837 5.358987 5.735980 0.000000 2.833391 4.046129 3.039409 5.025882 5.034542 3.802381 4.299034 5.219699 1.404044 6.125567 5.981985 2.476128 0.000000 4.137320 4.531276 5.195273 2.380734 2.381813 4.770454 1.490068 5.885908 2.384992 6.512183 7.092179 1.410391 2.808980 0.000000 4.154081 5.191664 4.440426 4.183993 4.812874 4.982810 3.791388 6.406170 2.416923 7.159221 7.303101 2.853905 1.415340 2.431779 0.000000 4.680219 5.399121 5.358389 2.774400 3.653399 5.391877 2.500919 6.697125 2.787154 7.334602 7.793270 2.475295 2.451051 1.412781 1.410157 0.000000 2.868108 2.487434 4.134701 7.548240 5.790469 2.095966 6.283364 1.105467 4.135712 2.175841 2.176424 4.266848 5.362029 5.614460 6.485758 6.600322 0.000000 2.358738 3.597455 2.788186 7.533631 6.549794 1.042808 6.466810 2.119462 3.330174 2.802237 2.705372 4.204768 3.867533 5.318765 5.079123 5.706074 2.975765 0.000000 4.974374 4.980100 5.971988 9.115278 7.408939 3.401803 7.938719 2.178532 6.086137 1.104899 2.815374 6.205831 7.135756 7.387423 8.183422 8.301012 2.517023 3.805738 0.000000 4.570002 5.156007 5.298429 8.871627 7.532033 2.731130 7.781282 2.202846 5.533203 1.106231 2.839845 5.922022 6.304851 7.007068 7.341753 7.659820 3.105238 2.681565 1.787749 0.000000 4.334298 4.613566 5.533968 7.545072 6.022256 2.636013 6.439777 2.194066 4.934468 1.102508 3.528115 4.905881 5.941603 5.924157 6.805838 6.803980 2.511462 3.153334 1.794945 1.792783 0.000000 2.986942 3.006529 3.185581 9.205882 7.734996 2.837847 7.978581 2.198509 4.852433 3.532674 1.104397 5.590900 5.698151 6.971778 7.070657 7.629849 2.515497 3.017233 3.822486 3.855576 4.371278 0.000000 4.342753 4.186366 4.836624 9.991641 8.313257 3.499950 8.740364 2.188685 6.048558 2.828122 1.104932 6.547647 7.015704 7.919518 8.316794 8.722011 2.530830 3.737890 2.620371 3.190722 3.834968 1.785506 0.000000 3.844350 4.365978 3.936109 9.767892 8.421442 2.837819 8.594332 2.198947 5.474800 2.839605 1.107052 6.268621 6.150814 7.558489 7.476949 8.105317 3.103809 2.567320 3.185536 2.658436 3.848422 1.794620 1.788950 0.000000 2.982138 2.797600 4.480023 3.992816 2.446885 3.502998 2.713489 4.206544 2.193445 4.961657 5.436305 1.093776 3.471668 2.186489 3.947476 3.465212 3.673323 4.365080 5.670683 5.694922 4.479588 5.339924 6.106540 6.119971 0.000000 2.921738 4.320709 2.526034 6.103564 6.098735 3.915332 5.393436 5.325288 2.168704 6.298909 5.834603 3.452518 1.095185 3.903414 2.202032 3.455428 5.622117 3.730689 7.312751 6.342592 6.284778 5.481980 6.913480 5.855355 4.357194 0.000000 5.009746 6.144256 5.013559 4.841708 5.781984 5.820990 4.671696 7.286287 3.412686 8.016153 8.093328 3.947866 2.176591 3.426191 1.093982 2.173295 7.452746 5.766793 9.068839 8.092948 7.695476 7.841763 9.142462 8.161774 5.041384 2.540297 0.000000 5.772897 6.445267 6.417781 2.422270 3.968822 6.430868 2.690099 7.728344 3.879798 8.282374 8.862929 3.450591 3.452919 2.167304 2.193258 1.093112 7.617008 6.727595 9.244217 8.593404 7.679265 8.719455 9.782683 9.163344 4.347729 4.379470 2.532387 0.000000 C9H12N2O4S 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 0 232.1722999999999 AuxInfo=1/0/N:10,11,15,16,13,12,8,14,9,6,7,4,5,2,3,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1NNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s8;s8;s9;s9;s7s12;s13;s14s15;s8;s6;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7811329 0.2534419 0.2174139 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6831 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1156.57159515654 -1156.61439401142 -0.042798854878 -1148.16774496246 8.446649048960 -1156.72825937086 -8.560514408397 -1157.03759565229 -0.309336281433 -1157.00401950964 0.033576142649 -1157.26252747278 -0.258507963139 -1157.24471383774 0.017813635036 -1157.32889048058 -0.084176642837 -1157.34869719705 -0.019806716466 -1157.34944688182 -0.000749684768 -1157.35041443071 -0.000967548890 -1157.35046206919 -0.000047638483 -1157.35046660099 -0.000004531802 -1157.35048719236 -0.000020591367 -1157.35045423796 0.000032954392 -1157.35048806170 -0.000033823733 -1157.35049004305 -0.000001981350 -1157.35049004445 -0.000000001400 -1157.35049011877 -0.000000074319 -1157.35049012579 -0.000000007029 -1157.35049012889 -0.000000003099 -1157.35049012919 -0.000000000301 -1157.35049012926 -0.000000000064 -1157.35049012928 -0.000000000022 -1157.35049013 25 1.152843785628e+03 -5.173011746266e+03 1.635982222092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 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= 9.42D-15 1.15D-09 XBig12= 4.39D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 6.34D+02 6.26D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 1.21D+00 1.42D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 1.17D-03 3.63D-03. 62 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 2.03D-07 4.23D-05. 13 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.64D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 5.76D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.279 2.356 160.612 -8.168 -15.156 104.863 371.375 1.500 389.123 -39.657 -71.356 239.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402S 2017-12-20T01:25:01.000+01:00 -88.31478 -18.81878 -18.81868 -18.78194 -18.78116 -14.22954 -14.04955 -10.00296 -9.98892 -9.97045 -9.96688 -9.96454 -9.96207 -9.95852 -9.90534 -9.89911 -7.90597 -5.92578 -5.92419 -5.92311 -1.12878 -0.98997 -0.97396 -0.89630 -0.84908 -0.84749 -0.77103 -0.74458 -0.71164 -0.67168 -0.65098 -0.63623 -0.59423 -0.55972 -0.55001 -0.52401 -0.48738 -0.48479 -0.48145 -0.47620 -0.45486 -0.44761 -0.43773 -0.43667 -0.40986 -0.40590 -0.38928 -0.38185 -0.37818 -0.36903 -0.35774 -0.35418 -0.32338 -0.31700 -0.29116 -0.28747 -0.28263 -0.27830 -0.27550 -0.26306 -0.25774 -0.25609 -0.25510 -0.23341 -0.15699 -0.10746 -0.10104 -0.07569 -0.03616 -0.02706 -0.00399 0.04472 0.05035 0.05794 0.08987 0.09471 0.10075 0.10459 0.10921 0.11608 0.12005 0.13344 0.14082 0.14701 0.15909 0.17000 0.17095 0.17704 0.18329 0.19518 0.20264 0.20555 0.21801 0.23339 0.25732 0.26264 0.26596 0.27875 0.28643 0.28874 0.29308 0.29486 0.31285 0.32026 0.32496 0.33187 0.34010 0.34434 0.35069 0.36441 0.36634 0.37075 0.38357 0.38514 0.42533 0.44150 0.44705 0.45556 0.47201 0.48785 0.50839 0.51952 0.53278 0.53501 0.55705 0.56476 0.57819 0.60464 0.60586 0.62059 0.64185 0.64909 0.65955 0.66253 0.69435 0.69977 0.72583 0.74036 0.77704 0.78925 0.79964 0.80722 0.81257 0.82893 0.86384 0.88142 0.89357 0.91497 0.92402 0.94394 0.96003 0.97627 0.98795 1.02510 1.03650 1.04626 1.05879 1.08560 1.10345 1.12231 1.13850 1.21687 1.23678 1.26634 1.28021 1.32172 1.34928 1.39796 1.42073 1.52766 1.56148 1.72968 5.04531 5.09615 5.16728 7.36517 22.22074 22.47838 22.49808 22.51172 22.59277 22.61454 22.61981 22.64047 22.72397 31.32326 31.42348 41.41235 41.42754 41.43323 41.53728 191.60873 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.911958 -0.523536 -0.527742 -0.195911 -0.188792 -0.487028 0.024212 -0.088372 0.033789 -0.654688 -0.662428 -0.358164 -0.263675 0.403162 -0.167459 -0.350202 0.269610 0.298161 0.220839 0.205131 0.244472 0.254106 0.222174 0.202336 0.327956 0.300462 0.254407 0.295225 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 S O O O O N N C C C C C C C C C 0.911958 -0.523536 -0.527742 -0.195911 -0.188792 -0.188868 0.024212 0.181238 0.033789 0.015753 0.016188 -0.030208 0.036786 0.403162 0.086948 -0.054977 0.00000 -6.98635891e-01 6.55956703e-01 -1.77191904e+00 2.06278587e+02 2.35590930e+00 1.60611565e+02 -8.16820330e+00 -1.51562906e+01 1.04862727e+02 -15.6013 -6.1596 -0.0018 -0.0017 -0.0016 2.3023 10.5345 24.4356 43.6297 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 3.4316 24.1995 43.6167 59.9061 82.8261 103.3450 151.4470 165.2493 197.9894 201.2907 207.8464 225.7237 230.6129 244.3191 268.0814 336.0251 357.4415 375.0886 400.1957 421.8268 429.7365 474.7127 499.1264 515.2391 524.8286 636.9270 670.5011 686.6965 702.1406 787.5448 799.9264 811.3475 822.8678 848.8863 917.9846 924.1093 934.5274 939.0139 942.9080 962.8657 981.3618 1009.3992 1054.7216 1080.4140 1098.7062 1119.6389 1139.1374 1158.5402 1168.7326 1214.3253 1268.3671 1269.2293 1302.9685 1376.2421 1377.4367 1380.1875 1399.0583 1402.8780 1424.6102 1447.2346 1457.5788 1461.0789 1476.5995 1480.1647 1586.2022 1602.3746 2976.9357 2985.2503 3029.9423 3072.8132 3083.8474 3087.2921 3105.2273 3152.9312 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