Gaussian 09 GINC-KIMIK2070 CBGUSER 000221216 EM64L-G09RevD.01 30-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 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16335.inp" -scrdir="/scratch/" chk=000221216.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 000221216 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 7 27 12 28 9 5 9 18 7 8 9 13 14 10 11 19 12 20 12 21 15 22 16 23 17 24 17 25 26 1.3471 1.0357 1.3694 0.9914 1.2307 1.4399 1.3889 1.024 1.4212 1.4135 1.4973 1.4012 1.4013 1.4105 1.386 1.0923 1.3923 1.0867 1.4101 1.0867 1.3978 1.0916 1.3973 1.0899 1.3987 1.0897 1.3996 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 5 5 9 4 4 7 9 9 13 1 1 5 5 5 11 3 3 4 7 7 12 8 8 12 2 2 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 28 9 18 18 7 8 8 13 14 14 5 10 10 11 19 19 4 6 6 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 113.9308 112.1854 127.4216 113.8088 118.4127 125.4158 115.9952 118.5235 118.7672 120.6428 120.5559 126.1979 113.4452 120.3386 121.8032 119.3923 118.803 122.9184 122.4043 114.6242 118.8128 118.4036 122.783 118.289 122.0339 119.677 122.5506 115.253 122.1956 119.5552 120.0016 120.4408 119.5435 120.3901 120.059 120.0693 119.8487 120.0809 120.0876 119.9106 120.0011 120.1817 119.9232 119.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 9 9 18 18 5 5 18 18 4 4 8 8 4 4 7 7 13 13 14 14 9 9 14 14 9 9 13 13 1 1 5 5 5 5 19 19 7 7 20 20 8 8 21 21 6 6 22 22 6 6 23 23 13 13 24 24 14 14 25 25 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 12 12 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 10 11 7 8 7 8 3 6 3 6 1 10 1 10 11 19 11 19 3 4 3 4 15 22 15 22 16 23 16 23 12 20 12 20 12 21 12 21 2 11 2 11 2 10 2 10 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -22.5473 159.0164 0.0755 179.7661 37.3378 -145.663 -149.6961 27.3031 -12.1672 170.427 175.1509 -2.2549 -3.5809 174.7569 179.4889 -2.1733 -175.2667 4.2799 1.9501 -178.5033 -55.8187 121.602 122.0705 -60.5088 178.8764 -0.5533 0.9853 -178.4444 -178.5811 0.4278 -0.7298 178.2791 179.4635 -0.7979 0.9255 -179.3359 -0.4561 179.6106 179.9947 0.0614 -179.7031 0.6277 0.5703 -179.0989 179.4378 -0.8704 -0.6272 179.0646 -0.55 179.8508 178.8771 -0.7221 0.039 179.7421 -178.9733 0.7299 -0.1332 -179.8079 179.465 -0.2097 0.3909 -179.9344 -179.312 0.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 40293 LenC2= 6770 LenP2D= 22539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.44D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00379 0.01483 0.01632 0.01733 0.01762 0.01900 0.02007 0.02016 0.02030 0.02057 0.02081 0.02087 0.02099 0.02100 0.02106 0.02108 0.02110 0.02115 0.02121 0.02142 0.02178 0.02359 0.04263 0.13053 0.15190 0.15397 0.15865 0.15999 0.16000 0.16003 0.16006 0.16018 0.16051 0.16198 0.20792 0.21829 0.22005 0.22042 0.22531 0.23536 0.23690 0.24161 0.24801 0.24951 0.25845 0.27248 0.31679 0.33897 0.34565 0.34641 0.34803 0.34848 0.34889 0.34896 0.35118 0.35200 0.37379 0.39030 0.40800 0.41161 0.41764 0.41907 0.43005 0.43476 0.43939 0.45715 0.45970 0.46075 0.46600 0.46760 0.47630 0.49098 0.49334 0.52658 0.61423 0.79363 2.06890 RFO step: Lambda=-3.97827310D-08. 1 2 3 0.00098491 0.00000130 0.00000000 0.00000061 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.59879 1.96637 2.65392 1.86961 2.43728 2.72090 2.60169 1.93358 2.71681 2.68651 2.83170 2.68215 2.68655 2.68203 2.64956 2.07555 2.65959 2.07119 2.67578 2.06404 2.66353 2.06791 2.66670 2.07416 2.67387 2.06960 2.67290 2.06967 2.07004 1.93498 1.93367 2.29938 1.97043 2.00958 2.19660 2.01358 2.07226 2.04538 2.15683 2.08080 2.19063 2.02595 2.06630 2.13881 2.07347 2.07091 2.14969 2.09589 2.03741 2.12042 2.03539 2.12735 2.06489 2.12714 2.09115 2.14191 2.03764 2.10363 2.10101 2.06228 2.11988 2.09903 2.11565 2.06735 2.09739 2.09067 2.09513 2.09727 2.09048 2.09533 2.09062 2.09772 2.09478 0.29475 -2.87421 -0.00133 3.14064 -0.29653 2.88713 2.94504 -0.15448 -0.00727 -3.12801 3.03258 -0.08816 0.01290 -3.10075 3.11113 -0.00252 3.09735 -0.04478 -0.00535 3.13570 -0.33017 2.79126 2.79089 -0.37087 -3.13763 0.00907 0.02357 -3.11292 3.14156 -0.05253 -0.02096 3.06813 -3.10618 0.02787 0.01009 -3.13904 0.00565 -3.13832 -3.13541 0.00381 3.13201 -0.00998 -0.00165 3.13955 -3.13996 0.00200 0.00395 -3.13727 -0.00874 3.13530 3.12757 -0.01157 0.00355 3.12990 -3.08698 0.03937 -0.00892 -3.13800 3.13022 0.00113 0.01150 3.14060 -3.11482 0.01429 0.00005 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00009 -0.00017 0.00002 0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00018 -0.00001 -0.00024 0.00011 0.00010 -0.00014 0.00012 0.00000 -0.00001 0.00001 0.00001 -0.00010 0.00004 0.00005 -0.00004 0.00000 0.00004 -0.00008 0.00004 0.00005 -0.00004 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00235 0.00208 -0.00001 -0.00003 -0.00265 -0.00226 -0.00225 -0.00186 0.00061 0.00055 0.00020 0.00014 0.00006 0.00033 -0.00034 -0.00006 -0.00039 -0.00039 -0.00002 -0.00003 0.00033 0.00039 0.00027 0.00033 -0.00007 -0.00006 -0.00002 0.00000 0.00011 0.00022 0.00005 0.00016 0.00036 0.00025 0.00010 0.00000 0.00007 0.00005 0.00008 0.00006 -0.00008 -0.00006 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 -0.00005 -0.00002 -0.00005 -0.00013 -0.00016 0.00007 0.00008 0.00007 0.00008 -0.00004 -0.00005 0.00000 -0.00002 0.00009 -0.00010 -0.00001 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00006 -0.00001 -0.00005 -0.00004 0.00007 -0.00003 -0.00001 -0.00008 0.00008 0.00001 0.00000 -0.00001 -0.00013 0.00011 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00027 0.00003 -0.00037 -0.00025 -0.00009 -0.00005 0.00024 0.00028 0.00003 -0.00004 -0.00031 -0.00039 -0.00010 0.00014 -0.00015 0.00010 -0.00007 -0.00009 -0.00004 -0.00005 0.00045 0.00052 0.00068 0.00075 0.00011 0.00008 -0.00011 -0.00014 -0.00016 -0.00021 0.00007 0.00002 0.00017 0.00016 -0.00006 -0.00006 -0.00007 0.00000 -0.00006 0.00002 0.00008 -0.00005 0.00008 -0.00005 0.00000 0.00012 -0.00008 0.00004 0.00010 0.00009 0.00013 0.00012 -0.00003 0.00008 0.00003 0.00013 -0.00006 -0.00009 -0.00004 -0.00008 0.00002 0.00005 -0.00009 -0.00005 0.00018 -0.00027 0.00001 0.00000 -0.00007 -0.00008 0.00006 -0.00001 -0.00007 0.00002 0.00004 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00002 -0.00029 0.00009 0.00014 -0.00008 0.00011 -0.00005 -0.00005 0.00008 -0.00002 -0.00010 -0.00004 0.00013 -0.00003 0.00000 0.00003 -0.00022 0.00015 0.00007 -0.00009 0.00005 0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00006 -0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00262 0.00211 -0.00039 -0.00028 -0.00274 -0.00232 -0.00201 -0.00158 0.00064 0.00051 -0.00011 -0.00024 -0.00005 0.00048 -0.00049 0.00004 -0.00046 -0.00048 -0.00006 -0.00008 0.00078 0.00091 0.00095 0.00107 0.00003 0.00002 -0.00013 -0.00014 -0.00005 0.00001 0.00012 0.00018 0.00052 0.00042 0.00004 -0.00006 0.00000 0.00005 0.00002 0.00008 0.00000 -0.00011 0.00011 0.00000 -0.00002 0.00009 -0.00007 0.00003 0.00006 0.00005 0.00008 0.00007 -0.00005 0.00002 -0.00011 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00009 -0.00007 2.59897 1.96610 2.65393 1.86960 2.43721 2.72081 2.60174 1.93357 2.71674 2.68653 2.83173 2.68216 2.68656 2.68200 2.64956 2.07554 2.65961 2.07117 2.67578 2.06404 2.66352 2.06792 2.66670 2.07416 2.67388 2.06960 2.67289 2.06967 2.07004 1.93480 1.93365 2.29909 1.97052 2.00972 2.19653 2.01369 2.07222 2.04533 2.15691 2.08077 2.19052 2.02591 2.06643 2.13878 2.07348 2.07093 2.14948 2.09603 2.03749 2.12033 2.03544 2.12739 2.06493 2.12712 2.09113 2.14192 2.03762 2.10364 2.10103 2.06224 2.11991 2.09904 2.11571 2.06729 2.09738 2.09068 2.09512 2.09726 2.09048 2.09534 2.09062 2.09770 2.09479 0.29738 -2.87209 -0.00172 3.14036 -0.29928 2.88482 2.94302 -0.15607 -0.00663 -3.12751 3.03247 -0.08841 0.01285 -3.10027 3.11065 -0.00248 3.09689 -0.04526 -0.00541 3.13562 -0.32939 2.79217 2.79183 -0.36980 -3.13760 0.00909 0.02344 -3.11306 3.14151 -0.05252 -0.02084 3.06831 -3.10566 0.02829 0.01013 -3.13911 0.00564 -3.13826 -3.13539 0.00389 3.13201 -0.01009 -0.00154 3.13956 -3.13998 0.00209 0.00388 -3.13724 -0.00868 3.13535 3.12765 -0.01150 0.00350 3.12992 -3.08709 0.03934 -0.00891 -3.13801 3.13024 0.00113 0.01148 3.14061 -3.11491 0.01422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.004852 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.872238e-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 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 7 27 12 28 9 5 9 18 7 8 9 13 14 10 11 19 12 20 12 21 15 22 16 23 17 24 17 25 26 1.3752 1.0406 1.4044 0.9894 1.2898 1.4398 1.3768 1.0232 1.4377 1.4216 1.4985 1.4193 1.4217 1.4193 1.4021 1.0983 1.4074 1.096 1.416 1.0922 1.4095 1.0943 1.4112 1.0976 1.415 1.0952 1.4144 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 5 5 9 4 4 7 9 9 13 1 1 5 5 5 11 3 3 4 7 7 12 8 8 12 2 2 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 28 9 18 18 7 8 8 13 14 14 5 10 10 11 19 19 4 6 6 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 110.8661 110.7912 131.7447 112.8974 115.1404 125.8561 115.3696 118.7319 117.1917 123.5773 119.2208 125.5136 116.0784 118.3902 122.5446 118.8011 118.6542 123.1684 120.0856 116.7352 121.4912 116.6191 121.8882 118.3096 121.8762 119.8141 122.7222 116.7484 120.5293 120.3791 118.16 121.4602 120.2654 121.2177 118.4506 120.1713 119.7863 120.0422 120.1645 119.7759 120.0538 119.7837 120.1904 120.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 28 28 9 9 18 18 5 5 18 18 4 4 8 8 4 4 7 7 13 13 14 14 9 9 14 14 9 9 13 13 1 1 5 5 5 5 19 19 7 7 20 20 8 8 21 21 6 6 22 22 6 6 23 23 13 13 24 24 14 14 25 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 12 12 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 10 11 7 8 7 8 3 6 3 6 1 10 1 10 11 19 11 19 3 4 3 4 15 22 15 22 16 23 16 23 12 20 12 20 12 21 12 21 2 11 2 11 2 10 2 10 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 16.8882 -164.6799 -0.0764 179.9453 -16.9902 165.4205 168.7381 -8.8512 -0.4165 -179.222 173.7541 -5.0514 0.739 -177.6601 178.2548 -0.1442 177.4653 -2.5654 -0.3066 179.6626 -18.9171 159.9273 159.906 -21.2496 -179.773 0.5195 1.3504 -178.357 179.9983 -3.0096 -1.2012 175.7909 -177.971 1.5969 0.5781 -179.8539 0.3235 -179.8123 -179.6458 0.2184 179.4507 -0.5718 -0.0944 179.8832 -179.9064 0.1148 0.2266 -179.7523 -0.5009 179.6396 179.1967 -0.6628 0.2032 179.3301 -176.8712 2.2558 -0.511 -179.7944 179.3481 0.0647 0.6587 179.9433 -178.4658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727486 0.000000 2.600829 6.639587 0.000000 3.053233 5.597427 2.302526 0.000000 2.468939 4.166697 2.943859 1.439925 0.000000 4.604271 7.973969 2.394041 2.429796 3.816986 0.000000 1.347064 3.688196 3.057853 2.542644 1.421203 4.648395 0.000000 3.712979 3.615898 4.246502 2.419830 1.413513 4.744067 2.436474 0.000000 3.161560 6.623100 1.230707 1.388923 2.536361 1.497271 3.191151 3.684503 0.000000 2.305615 2.421922 4.403147 3.809654 2.456468 6.027669 1.410456 2.809113 4.578103 0.000000 4.165419 2.347572 5.290166 3.715073 2.446171 6.084225 2.823757 1.385954 4.921669 2.453360 0.000000 3.589150 1.369418 5.328725 4.233509 2.799437 6.606665 2.412665 2.400300 5.259450 1.392344 1.410050 0.000000 5.173971 8.990330 3.028151 3.506084 4.863065 1.401239 5.492414 5.910020 2.494926 6.899643 7.220753 7.624214 0.000000 5.656647 8.422435 3.479431 3.055215 4.381698 1.401334 5.452980 4.964606 2.518804 6.742147 6.331693 7.088614 2.433869 0.000000 6.570970 10.266499 4.361271 4.696614 6.109048 2.418627 6.845179 7.029926 3.780983 8.246914 8.382607 8.898635 1.397844 2.803244 0.000000 6.955599 9.775344 4.683161 4.372161 5.735099 2.418054 6.813687 6.259937 3.796053 8.116163 7.633800 8.446386 2.802714 1.397253 2.425588 0.000000 7.345609 10.618053 5.038654 5.045409 6.474970 2.789875 7.413820 7.178841 4.286787 8.781849 8.562714 9.261250 2.422727 2.423184 1.398704 1.399564 0.000000 3.986999 5.997420 3.195276 1.024012 2.076645 2.542449 3.355400 2.547838 2.081153 4.490314 3.905722 4.678666 3.605819 2.849433 4.593232 4.030660 4.765250 0.000000 4.622939 4.484121 4.669710 2.604665 2.169481 4.631159 3.427625 1.092294 3.874028 3.901376 2.138397 3.390216 5.860228 4.567454 6.822558 5.755854 6.777316 2.339957 0.000000 2.479227 2.728195 4.890013 4.686534 3.429290 6.756790 2.151363 3.895509 5.276327 1.086663 3.449978 2.181266 7.511603 7.581985 8.892089 8.951266 9.533694 5.437622 4.987772 0.000000 5.250368 2.549401 6.286694 4.586330 3.440167 6.889626 3.910138 2.167877 5.835225 3.426423 1.086742 2.164862 8.071780 6.974329 9.161004 8.215114 9.223749 4.610293 2.488911 4.337472 0.000000 4.748085 8.905042 2.894069 3.725540 4.927580 2.164453 5.295405 6.124979 2.692811 6.685130 7.347678 7.563000 1.091637 3.421055 2.166071 3.894207 3.414784 4.001992 6.251191 7.167693 8.276138 0.000000 5.648266 7.865986 3.691521 2.945368 4.055745 2.167243 5.230421 4.397611 2.738060 6.401535 5.717841 6.581691 3.422037 1.089910 3.893020 2.160050 3.411121 2.718483 3.900013 7.305820 6.267496 4.321188 0.000000 7.196485 11.094618 5.094495 5.591892 6.973923 3.406982 7.601548 7.957827 4.651755 9.003229 9.288896 9.732402 2.158197 3.892972 1.089740 3.413089 2.161448 5.514822 7.798001 9.578002 10.095987 2.493326 4.982713 0.000000 7.813738 10.277529 5.579747 5.104213 6.386037 3.406656 7.552427 6.720113 4.674272 8.790943 8.061823 8.989182 3.892128 2.158089 3.412135 1.089453 2.161134 4.669596 6.081132 9.676862 8.529023 4.983572 2.486462 4.311822 0.000000 8.425508 11.669358 6.107532 6.109220 7.539245 3.880030 8.498632 8.191557 5.376914 9.863333 9.577398 10.317635 3.409842 3.409919 2.160111 2.160575 1.090156 5.768767 7.727888 10.620540 10.197688 4.314939 4.309856 2.488721 2.487652 0.000000 1.035663 5.603458 1.643954 2.740932 2.645727 3.798133 2.004739 4.023600 2.418317 3.206118 4.739440 4.387258 4.300742 4.922903 5.694051 6.174910 6.497474 3.725128 4.773454 3.470943 5.817372 3.877131 5.028137 6.313630 7.072393 7.570268 0.000000 4.716637 0.991447 6.871658 6.102811 4.669851 8.427379 3.903812 4.364188 7.011685 2.506003 3.211131 1.970690 9.364177 8.993168 10.687412 10.365344 11.138653 6.608107 5.314171 2.388466 3.530608 9.175504 8.499230 11.466260 10.929684 12.207457 5.664086 0.000000 1.4733716 0.2044203 0.1842503 -9.96880 -9.96498 -9.94634 -9.93321 -9.92597 -9.92315 -9.92248 -9.92202 -9.92109 -9.91304 -9.89687 -9.89645 -1.00005 -0.98155 -0.95757 -0.87478 -0.80475 -0.77437 -0.71605 -0.69903 -0.68386 -0.67239 -0.60667 -0.58033 -0.56972 -0.56284 -0.54240 -0.51496 -0.50793 -0.48411 -0.45760 -0.44135 -0.43435 -0.43113 -0.41047 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1.13989 1.14880 1.16396 1.17841 1.23045 1.28360 1.30430 1.40006 1.43535 1.47642 1.67481 1.72335 1.77505 22.24655 22.30922 22.49230 22.52554 22.54001 22.57023 22.58061 22.64142 22.64969 22.66591 22.69694 22.77473 22.78168 31.48329 41.52150 41.53595 41.56818 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79156 -18.76383 -18.76219 -14.05438 -10.02317 -9.96880 -9.96498 -9.94634 -9.93321 -9.92597 -9.92315 -9.92248 -9.92202 -9.92109 -9.91304 -9.89687 -9.89645 -1.00005 -0.98155 -0.95757 -0.87478 -0.80475 -0.77437 -0.71605 -0.69903 -0.68386 -0.67239 -0.60667 -0.58033 -0.56972 -0.56284 -0.54240 -0.51496 -0.50793 -0.48411 -0.45760 -0.44135 -0.43435 -0.43113 -0.41047 -0.39721 -0.39338 -0.38956 -0.38454 -0.36913 -0.36657 -0.34707 -0.34353 -0.33476 -0.33070 -0.32079 -0.30496 -0.29349 -0.28721 -0.25361 -0.25111 -0.24718 -0.22904 -0.20335 -0.17740 -0.07293 -0.05478 -0.03761 -0.02674 -0.00234 0.03188 0.05162 0.07747 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13221 0.85954 0.93931 0.88763 1.15105 1.26094 1.07457 0.32545 0.50050 0.30544 1.13225 0.85948 0.94613 0.88931 1.01545 1.31345 1.14571 0.24422 0.52640 0.35498 1.13237 0.85934 0.95919 0.86172 1.28507 1.07837 1.06879 0.42803 0.36476 0.24277 1.15918 0.83109 0.82547 0.75049 0.96356 1.10450 1.04173 0.14305 0.38536 0.26737 1.17423 0.81415 0.74821 0.31179 0.78851 0.89424 0.93405 -0.10316 0.23420 -0.15885 1.17430 0.81388 0.75484 0.42491 0.89819 0.82778 0.90292 -0.08157 0.11642 -0.11305 1.17441 0.81395 0.77676 0.27866 0.93625 0.80512 0.81143 0.00055 0.18527 0.01748 1.17435 0.81407 0.75043 0.54073 0.93747 0.77965 0.91492 0.12429 0.26284 0.08062 1.17445 0.81394 0.79077 0.25190 0.92007 0.76462 0.83673 0.08542 0.15292 0.08632 1.17422 0.81412 0.74020 0.54418 0.90666 0.84556 0.92318 0.17944 0.28564 0.11969 1.17427 0.81416 0.74598 0.52481 0.91616 0.81667 0.92438 0.07478 0.25158 0.14690 1.17443 0.81402 0.78038 0.27872 0.77067 0.80551 0.97305 -0.02251 0.19305 -0.11582 1.17437 0.81399 0.75491 0.54896 0.91582 0.79836 0.90759 0.05802 0.21060 0.19974 1.17436 0.81402 0.75298 0.53912 0.93042 0.81008 0.88800 0.13597 0.21860 0.14079 1.17439 0.81412 0.75730 0.50809 0.92308 0.80108 0.89609 0.05952 0.20783 0.07842 1.17439 0.81413 0.75716 0.50250 0.91447 0.80076 0.90502 -0.01186 0.19291 0.16592 1.17440 0.81414 0.75805 0.51719 0.93902 0.79162 0.88499 0.14746 0.16526 0.03585 0.49203 0.17978 0.51769 0.25272 0.51126 0.23146 0.51351 0.22973 0.51494 0.22662 0.51753 0.22506 0.51773 0.24358 0.51805 0.24439 0.51775 0.24400 0.43589 0.17111 0.48222 0.16020 -2.7410 1.2854 2.4402 3.8885 -80.0216 -102.4940 -97.0886 -3.8791 -8.4593 -4.0790 13.1798 -9.2926 -3.8872 -3.8791 -8.4593 -4.0790 -24.7140 -23.6470 55.6058 -4.1384 3.8403 -41.1334 -15.0041 -4.0543 10.8160 17.3069 -5337.4443 -212.1696 -872.3411 -106.8271 -464.0063 -19.1192 18.8560 0.6792 7.0133 -1153.3911 -1152.7190 -185.9280 -57.8783 -14.1942 -14.6100 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838059 0.000000 2.528722 6.835103 0.000000 3.080324 5.673226 2.345606 0.000000 2.501027 4.242257 3.041058 1.439837 0.000000 4.604327 8.097925 2.417962 2.448885 3.857133 0.000000 1.375222 3.765174 3.107899 2.562238 1.437672 4.683856 0.000000 3.758017 3.681421 4.401826 2.418311 1.421640 4.807280 2.460278 0.000000 3.147021 6.749081 1.289755 1.376753 2.570654 1.498470 3.217868 3.748879 0.000000 2.370991 2.467790 4.490482 3.817029 2.453893 6.069263 1.419271 2.795899 4.618381 0.000000 4.239123 2.401518 5.471474 3.736522 2.476185 6.166818 2.868097 1.402089 5.009202 2.451598 0.000000 3.679814 1.404396 5.492994 4.272400 2.838787 6.693661 2.466155 2.419465 5.349981 1.407394 1.415963 0.000000 5.317398 9.210303 2.824515 3.697941 5.023036 1.419332 5.653788 6.062549 2.490723 7.060186 7.390692 7.813442 0.000000 5.571113 8.497728 3.704524 2.938336 4.346286 1.421659 5.414192 4.980460 2.573503 6.713663 6.370347 7.118615 2.450655 0.000000 6.705260 10.498428 4.226493 4.880835 6.272596 2.454493 7.006371 7.196086 3.798855 8.410230 8.565853 9.096488 1.409479 2.826410 0.000000 6.908921 9.881833 4.859018 4.336063 5.747334 2.456569 6.816137 6.314591 3.854688 8.123408 7.705908 8.509660 2.825962 1.411156 2.447646 0.000000 7.400274 10.803408 5.071923 5.140578 6.580125 2.838419 7.510308 7.306947 4.335349 8.881624 8.707037 9.407631 2.448139 2.449060 1.414951 1.414435 0.000000 4.070804 6.059126 3.216735 1.023205 2.065553 2.521388 3.403422 2.476665 2.034536 4.511001 3.874500 4.700046 3.879986 2.510443 4.852180 3.849202 4.843089 0.000000 4.663664 4.555374 4.832558 2.590395 2.175294 4.691914 3.452804 1.098333 3.935271 3.894216 2.156173 3.412819 5.992008 4.598727 6.974075 5.824555 6.905360 2.199796 0.000000 2.528019 2.756995 4.944315 4.699360 3.430271 6.793603 2.146989 3.891531 5.308892 1.096025 3.456056 2.193573 7.669817 7.548216 9.052160 8.950862 9.627006 5.480157 4.989824 0.000000 5.330436 2.609155 6.485446 4.603413 3.470915 6.973987 3.960239 2.185471 5.927298 3.437348 1.092241 2.176192 8.230950 7.027128 9.336340 8.298029 9.368974 4.555845 2.505827 4.357597 0.000000 4.973001 9.147949 2.462805 3.973644 5.122484 2.162862 5.507431 6.289218 2.646269 6.892345 7.531135 7.780630 1.094293 3.432067 2.189536 3.919895 3.449138 4.389255 6.380982 7.379265 8.440450 0.000000 5.491705 7.892713 4.072770 2.692620 3.942698 2.200758 5.122120 4.359469 2.836817 6.308274 5.710013 6.555995 3.454777 1.097600 3.922622 2.161451 3.431977 2.028244 3.891982 7.208801 6.286784 4.348782 0.000000 7.390669 11.367820 4.872903 5.830785 7.180478 3.444744 7.812080 8.156870 4.662890 9.216816 9.506640 9.972863 2.172490 3.921582 1.095183 3.440923 2.180165 5.875504 7.974653 9.791953 10.301068 2.524730 5.017624 0.000000 7.714726 10.340867 5.825652 5.008916 6.352774 3.447185 7.506789 6.739153 4.743296 8.747882 8.097050 9.007113 3.921035 2.173919 3.441021 1.095222 2.179858 4.363610 6.124799 9.624306 8.581806 5.014844 2.478281 4.347394 0.000000 8.486971 11.863899 6.140636 6.214203 7.653268 3.933838 8.603167 8.329536 5.430615 9.970844 9.731194 10.472451 3.440948 3.440911 2.181949 2.179679 1.095418 5.861677 7.867168 10.721190 10.352934 4.358338 4.331360 2.514099 2.511049 0.000000 1.040559 5.700549 1.513145 2.676004 2.607458 3.738463 1.998350 4.005707 2.338931 3.252251 4.766333 4.450406 4.324637 4.839888 5.718011 6.117419 6.489932 3.695129 4.741468 3.532012 5.848069 3.937713 4.932046 6.368510 6.994873 7.569160 0.000000 4.790866 0.989353 7.009334 6.146331 4.710211 8.510302 3.941918 4.399977 7.095070 2.529677 3.243324 1.984326 9.548762 9.023483 10.881995 10.426407 11.281856 6.654822 5.358964 2.397619 3.580908 9.390406 8.479101 11.705913 10.945217 12.359416 5.737677 0.000000 1.4617565 0.1992960 0.1782506 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. 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= 40293 LenC2= 6748 LenP2D= 22419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.15D-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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.126185018793 -781.114755238909 0.011429779884 -781.318457592839 -0.203702353930 -781.342108758084 -0.023651165245 -781.423572380720 -0.081463622636 -781.426745472362 -0.003173091642 -781.427338909840 -0.000593437478 -781.427414455203 -0.000075545363 -781.427422455932 -0.000008000729 -781.427509105323 -0.000086649391 -781.427509116563 -0.000000011241 -781.427509352778 -0.000000236215 -781.427509431251 -0.000000078473 -781.427509449506 -0.000000018255 -781.427509450926 -0.000000001420 -781.427509450987 -0.000000000062 -781.427509450999 -0.000000000012 -781.427509451 17 7.783984231833e+02 -4.012890841258e+03 1.358762447599e+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. -1.07839679e+00 5.05716478e-01 9.60063230e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026559414 0.000268752 -0.033888086 0.030689880 -0.000633154 0.000390893 0.017459821 -0.027217468 -0.060521531 0.000724090 -0.005328247 -0.001758816 -0.002863550 -0.000043934 0.003782920 0.011424023 -0.000364107 -0.003009622 0.005260705 -0.001088827 0.006525313 -0.006983231 0.001930219 0.002352882 -0.011273001 0.033185788 0.055986966 -0.004593027 -0.000681611 0.008942386 0.004076226 0.000156716 0.002061644 -0.004760212 0.000390737 0.003903075 -0.000174181 0.002377040 -0.009257164 0.004893640 -0.001566244 0.006902938 -0.005439405 0.005212444 -0.007797296 -0.004572218 -0.004105524 0.009198687 -0.011017601 0.000707894 0.004119787 -0.003895354 -0.002009885 -0.001866115 -0.003002515 -0.000040810 0.002200693 0.001924506 -0.000426704 -0.004860106 0.002384859 -0.000090740 0.002857034 0.001410815 0.000510931 -0.001808539 0.002963994 -0.002044769 0.002141833 -0.002430118 0.001976230 -0.002116421 -0.001467467 -0.001792727 0.003344292 -0.003563339 0.000272132 0.000984538 0.010800547 0.000408201 0.008762273 -0.001418475 0.000037666 0.002425546 0.060521531 0.012556136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.442051932886 -781.442095847709 -0.000043914823 -781.442093252386 0.000002595323 -781.442096345165 -0.000003092779 -781.442096368168 -0.000000023003 -781.442096417192 -0.000000049024 -781.442096417688 -0.000000000496 -781.442096417738 -0.000000000050 -781.442096417718 0.000000000020 -781.442096418 9 7.776957365854e+02 -3.990292362037e+03 1.347784232612e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794656 -18.761869 -18.756110 -14.067211 -10.029029 -9.974371 -9.971613 -9.958283 -9.943076 -9.936594 -9.930287 -9.929659 -9.926526 -9.924993 -9.921421 -9.904793 -9.903968 -0.977830 -0.972276 -0.940887 -0.883168 -0.800461 -0.775060 -0.717253 -0.698019 -0.684908 -0.675760 -0.611455 -0.582668 -0.573070 -0.561718 -0.536679 -0.515732 -0.507255 -0.487081 -0.460835 -0.439782 -0.430843 -0.424628 -0.411889 -0.402868 -0.394989 -0.390879 -0.381499 -0.370176 -0.366733 -0.345546 -0.342987 -0.333481 -0.326698 -0.322115 -0.308913 -0.297136 -0.293732 -0.253740 -0.250989 -0.247215 -0.230879 -0.204867 -0.178810 -0.095140 -0.060029 -0.038240 -0.025987 0.002784 0.027525 0.040559 0.071550 0.084692 0.088678 0.108225 0.113956 0.118370 0.126887 0.134826 0.146188 0.147834 0.150046 0.166198 0.183066 0.184521 0.193986 0.197789 0.213299 0.222216 0.239175 0.241470 0.252923 0.260128 0.263867 0.266837 0.274972 0.285320 0.296412 0.304667 0.316521 0.322285 0.328029 0.333234 0.336444 0.344425 0.348485 0.353892 0.363395 0.365686 0.371022 0.378030 0.381041 0.388169 0.390921 0.398968 0.404264 0.410533 0.415013 0.415700 0.426416 0.433183 0.448974 0.457222 0.469386 0.487720 0.497195 0.500505 0.506715 0.523659 0.545155 0.562301 0.564833 0.604609 0.610392 0.612552 0.617240 0.633657 0.645647 0.683132 0.686532 0.693774 0.696489 0.714967 0.722320 0.739927 0.785611 0.815003 0.837314 0.846999 0.874612 0.888684 0.900009 0.903878 0.918152 0.940829 0.951283 0.959608 0.979600 1.007123 1.022361 1.038288 1.041386 1.086935 1.088933 1.101995 1.134287 1.142954 1.166965 1.184337 1.210286 1.255557 1.291389 1.315055 1.400897 1.427292 1.470165 1.667720 1.724412 1.798817 22.237795 22.297656 22.475832 22.521853 22.533267 22.571285 22.573478 22.630419 22.643449 22.656479 22.682707 22.752375 22.763461 31.487672 41.515224 41.542389 41.579674 29.116933 29.117014 29.115821 22.044492 15.957071 15.957244 15.957342 15.956482 15.953958 15.954890 15.955724 15.956170 15.955682 15.954550 15.954947 15.954681 15.953486 2.375833 2.583294 2.590392 2.133610 1.516199 1.640789 1.655426 1.618131 1.722822 1.788641 1.784535 1.479322 1.525568 1.590915 1.680364 1.467956 1.540704 1.539820 1.492073 1.489211 1.570298 1.426333 1.392180 1.321628 1.211169 1.344591 2.036867 1.563085 1.308305 1.494849 1.306032 1.480135 1.703190 1.412626 2.109886 1.760157 2.076298 1.663024 1.255932 1.383622 2.468807 1.674732 1.852028 1.717627 1.382549 1.497618 1.775025 1.954563 1.446432 1.422351 1.747266 1.691180 1.381510 1.945294 1.205810 1.521228 1.605115 1.593355 1.532079 1.966257 1.424439 1.767232 1.681081 1.925401 1.304695 1.350890 2.023470 1.291054 1.276368 1.414435 1.876682 1.476437 1.436377 1.316621 1.554638 1.302886 1.433232 1.731396 1.475895 1.749990 1.530945 1.404237 1.459176 1.955397 2.065936 1.647374 1.605609 1.620707 1.581148 2.067739 1.700114 1.694275 1.955413 2.138786 2.067635 1.554464 1.923927 2.251318 2.055523 2.503495 2.058416 1.776441 1.659760 1.948141 2.343272 2.079312 1.845814 2.345848 2.300944 2.252015 2.525996 3.437303 2.825718 1.923245 2.480085 1.918116 2.114418 2.526501 2.818276 2.667154 2.572051 2.680748 2.496518 2.184553 2.489819 2.648835 2.576257 2.957397 3.017554 2.704847 2.772228 2.945535 2.731045 2.940155 2.874960 2.892619 2.750519 2.845002 3.048481 2.780040 2.802392 2.801234 2.876887 2.738334 2.650690 2.815390 2.688559 2.804856 2.683828 2.725028 2.712704 2.771312 3.288527 3.529021 2.949926 5.225460 5.061040 5.186141 57.411819 57.409472 57.408431 57.407289 57.406039 57.401432 57.406535 57.395119 57.390045 57.396291 57.396785 57.380862 57.382276 80.071373 105.845674 105.843696 105.845239 7.776957365854D+02 PT6562.900S 2017-11-30T14:44:47.000+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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.436638 -0.427387 -0.280412 -0.471797 0.362623 0.281381 0.200128 -0.379372 0.122863 -0.532903 -0.389703 0.348496 -0.382382 -0.404347 -0.219922 -0.215410 -0.227977 0.328189 0.229587 0.257275 0.256765 0.258442 0.257412 0.238692 0.237559 0.238257 0.392999 0.357580 0.00000 -9.97437 -9.97161 -9.95828 -9.94308 -9.93659 -9.93029 -9.92966 -9.92653 -9.92499 -9.92142 -9.90479 -9.90397 -0.97783 -0.97228 -0.94089 -0.88317 -0.80046 -0.77506 -0.71725 -0.69802 -0.68491 -0.67576 -0.61146 -0.58267 -0.57307 -0.56172 -0.53668 -0.51573 -0.50725 -0.48708 -0.46083 -0.43978 -0.43084 -0.42463 -0.41189 -0.40287 -0.39499 -0.39088 -0.38150 -0.37018 -0.36673 -0.34555 -0.34299 -0.33348 -0.32670 -0.32211 -0.30891 -0.29714 -0.29373 -0.25374 -0.25099 -0.24722 -0.23088 -0.20487 -0.17881 -0.09514 -0.06003 -0.03824 -0.02599 0.00278 0.02752 0.04056 0.07155 0.08469 0.08868 0.10823 0.11396 0.11837 0.12689 0.13483 0.14619 0.14783 0.15005 0.16620 0.18307 0.18452 0.19399 0.19779 0.21330 0.22222 0.23918 0.24147 0.25292 0.26013 0.26387 0.26684 0.27497 0.28532 0.29641 0.30467 0.31652 0.32229 0.32803 0.33323 0.33644 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85947 0.94295 0.89725 1.15287 1.24950 1.06387 0.30819 0.50220 0.32166 1.13231 0.85944 0.94888 0.89910 1.00437 1.31121 1.13841 0.26288 0.52754 0.34801 1.13243 0.85931 0.95675 0.88980 1.27819 1.08938 1.03793 0.44919 0.42299 0.23394 1.15915 0.83108 0.82357 0.75917 0.96915 1.14985 0.99731 0.15274 0.47042 0.15681 1.17428 0.81415 0.75170 0.30748 0.77971 0.88662 0.93314 -0.09912 0.22096 -0.16452 1.17435 0.81392 0.75347 0.46588 0.89064 0.82109 0.89683 -0.06484 0.12841 -0.13116 1.17444 0.81400 0.77376 0.29816 0.92632 0.79773 0.80694 0.01274 0.18510 0.02620 1.17436 0.81410 0.74851 0.55722 0.93063 0.78764 0.90413 0.13178 0.26140 0.08592 1.17449 0.81402 0.78806 0.24288 0.90765 0.75088 0.83810 0.08002 0.17367 0.05309 1.17426 0.81413 0.73984 0.55477 0.90059 0.84001 0.91715 0.15923 0.28494 0.11118 1.17430 0.81418 0.74564 0.53547 0.90711 0.81376 0.92135 0.07613 0.25036 0.14080 1.17448 0.81404 0.77710 0.30905 0.75874 0.80602 0.95988 -0.01938 0.19422 -0.09989 1.17440 0.81402 0.75608 0.56456 0.91579 0.77518 0.91333 0.02060 0.21149 0.18725 1.17438 0.81404 0.75050 0.55949 0.92783 0.80304 0.88121 0.11090 0.20840 0.11542 1.17442 0.81414 0.75655 0.52884 0.92787 0.78487 0.89207 0.05750 0.20963 0.07375 1.17441 0.81414 0.75588 0.52449 0.90955 0.79249 0.90267 -0.01070 0.21304 0.16149 1.17444 0.81415 0.75924 0.52693 0.94001 0.77452 0.88078 0.14214 0.18053 0.03169 0.49623 0.18534 0.51572 0.26808 0.50783 0.24393 0.51092 0.23528 0.50946 0.21052 0.51713 0.26925 0.51489 0.24835 0.51519 0.25111 0.51491 0.24834 0.43757 0.18011 0.48398 0.15845 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.430228 -0.432148 -0.349915 -0.469260 0.395603 0.251411 0.184604 -0.395703 0.177143 -0.496100 -0.379103 0.325752 -0.332715 -0.345237 -0.219627 -0.237455 -0.224443 0.318433 0.216191 0.248246 0.253797 0.280023 0.213623 0.236767 0.233699 0.236753 0.382321 0.357568 0.00000 -1.22430065e+00 -1.33557528e-02 1.26450796e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1119 -0.0339 3.2141 4.4738 -79.0703 -103.2398 -99.0507 -1.5381 -8.1687 -3.1630 14.7166 -9.4528 -5.2638 -1.5381 -8.1687 -3.1630 -49.9399 -34.6566 67.3826 -3.8893 -10.6891 -44.8884 -15.2080 -8.1877 9.0907 14.3043 -5493.0699 -188.6488 -929.9951 -92.2866 -484.8143 21.0260 26.8548 -26.8883 18.0836 -1194.5113 -1185.6426 -186.6517 -52.6396 -20.1083 21.9236 0 -781.4420964 6.596E-9 1.681E-5 10.9414613,-7.0279532,-3.9135081,-1.1435069,-6.0732208,-2.3516356 C01[X(C13H11N1O3)] -1.2243007 -0.0133558 1.264508 @ -0.000023593 -0.000023969 -0.000033330 0.000000307 0.000012148 -0.000000047 0.000002650 0.000000664 0.000056854 0.000023116 -0.000025370 0.000004843 -0.000027409 0.000004372 -0.000020978 0.000020134 -0.000015592 0.000010137 0.000026216 0.000032935 0.000067485 0.000008262 -0.000001095 0.000003747 -0.000034206 0.000018876 -0.000057184 -0.000003715 -0.000004455 -0.000030891 -0.000002777 0.000004331 0.000000464 -0.000001502 -0.000008800 0.000007034 -0.000017526 -0.000000602 -0.000007327 -0.000009033 0.000006480 0.000011657 0.000004507 0.000000653 -0.000007427 0.000007496 -0.000003421 -0.000000833 -0.000002771 0.000001060 0.000000501 0.000002408 0.000008323 0.000001395 -0.000001137 0.000004745 0.000003409 -0.000001163 -0.000001882 0.000005180 -0.000002627 0.000003111 0.000002283 0.000006462 -0.000002188 -0.000001299 -0.000000001 0.000002057 -0.000002406 -0.000001978 -0.000005832 -0.000002816 -0.000000802 0.000005193 0.000001603 -0.000000777 0.000001896 -0.000003146 0.000033471 -0.000007108 -0.000015194 -0.000004012 -0.000006528 0.000006285 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221216 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17790.inp" -scrdir="/scratch/" chk=000221216-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 000221216 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000133 0.000026 0.018231 0.003433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.397880e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.3702685118 192 452 192 60 60 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838059 0.000000 2.528722 6.835103 0.000000 3.080324 5.673226 2.345606 0.000000 2.501028 4.242257 3.041058 1.439836 0.000000 4.604327 8.097925 2.417962 2.448885 3.857133 0.000000 1.375222 3.765174 3.107900 2.562238 1.437673 4.683857 0.000000 3.758018 3.681421 4.401827 2.418312 1.421641 4.807281 2.460278 0.000000 3.147022 6.749081 1.289755 1.376753 2.570654 1.498470 3.217869 3.748880 0.000000 2.370991 2.467791 4.490482 3.817029 2.453893 6.069263 1.419270 2.795899 4.618380 0.000000 4.239123 2.401519 5.471474 3.736522 2.476185 6.166818 2.868096 1.402088 5.009202 2.451598 0.000000 3.679814 1.404396 5.492994 4.272399 2.838787 6.693661 2.466155 2.419464 5.349981 1.407395 1.415962 0.000000 5.317398 9.210303 2.824515 3.697941 5.023036 1.419332 5.653789 6.062550 2.490723 7.060185 7.390692 7.813442 0.000000 5.571112 8.497728 3.704524 2.938336 4.346286 1.421659 5.414192 4.980460 2.573502 6.713662 6.370347 7.118615 2.450655 0.000000 6.705260 10.498429 4.226493 4.880836 6.272596 2.454493 7.006372 7.196087 3.798855 8.410230 8.565854 9.096488 1.409479 2.826410 0.000000 6.908921 9.881833 4.859018 4.336063 5.747334 2.456569 6.816138 6.314592 3.854688 8.123408 7.705908 8.509660 2.825962 1.411156 2.447647 0.000000 7.400274 10.803408 5.071922 5.140578 6.580124 2.838419 7.510308 7.306947 4.335348 8.881623 8.707036 9.407630 2.448139 2.449059 1.414952 1.414435 0.000000 4.070804 6.059126 3.216735 1.023204 2.065552 2.521388 3.403422 2.476665 2.034536 4.511000 3.874499 4.700046 3.879987 2.510444 4.852181 3.849203 4.843089 0.000000 4.663664 4.555374 4.832558 2.590395 2.175294 4.691915 3.452804 1.098333 3.935271 3.894215 2.156173 3.412818 5.992008 4.598728 6.974076 5.824556 6.905360 2.199796 0.000000 2.528019 2.756995 4.944315 4.699360 3.430271 6.793604 2.146989 3.891531 5.308893 1.096025 3.456056 2.193574 7.669817 7.548216 9.052161 8.950862 9.627006 5.480156 4.989824 0.000000 5.330436 2.609155 6.485446 4.603413 3.470915 6.973987 3.960239 2.185471 5.927298 3.437348 1.092241 2.176192 8.230950 7.027128 9.336340 8.298028 9.368974 4.555845 2.505826 4.357597 0.000000 4.973000 9.147949 2.462804 3.973644 5.122483 2.162861 5.507432 6.289218 2.646269 6.892345 7.531135 7.780630 1.094293 3.432067 2.189537 3.919896 3.449139 4.389255 6.380982 7.379264 8.440450 0.000000 5.491706 7.892713 4.072770 2.692620 3.942697 2.200758 5.122120 4.359469 2.836817 6.308274 5.710013 6.555995 3.454778 1.097601 3.922623 2.161451 3.431977 2.028244 3.891982 7.208801 6.286784 4.348782 0.000000 7.390670 11.367820 4.872903 5.830786 7.180478 3.444744 7.812080 8.156871 4.662891 9.216816 9.506640 9.972863 2.172491 3.921582 1.095183 3.440923 2.180165 5.875505 7.974653 9.791953 10.301068 2.524731 5.017625 0.000000 7.714726 10.340867 5.825652 5.008915 6.352773 3.447185 7.506789 6.739153 4.743296 8.747881 8.097050 9.007112 3.921036 2.173919 3.441022 1.095222 2.179858 4.363610 6.124800 9.624306 8.581806 5.014844 2.478281 4.347394 0.000000 8.486971 11.863900 6.140636 6.214203 7.653268 3.933837 8.603168 8.329536 5.430615 9.970844 9.731194 10.472451 3.440948 3.440911 2.181949 2.179679 1.095419 5.861678 7.867169 10.721190 10.352934 4.358339 4.331360 2.514099 2.511049 0.000000 1.040560 5.700549 1.513145 2.676004 2.607459 3.738463 1.998351 4.005708 2.338931 3.252251 4.766333 4.450406 4.324636 4.839887 5.718011 6.117419 6.489932 3.695129 4.741468 3.532012 5.848070 3.937713 4.932046 6.368510 6.994873 7.569160 0.000000 4.790867 0.989353 7.009334 6.146331 4.710212 8.510302 3.941918 4.399977 7.095070 2.529677 3.243325 1.984327 9.548762 9.023483 10.881996 10.426407 11.281856 6.654821 5.358963 2.397618 3.580909 9.390406 8.479100 11.705913 10.945216 12.359417 5.737678 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,6,12,5,7,9,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s1s5;s5;s3s4s6;s7;s8;s2s10s11;s6;s6;s13;s14;s15s16;s4;s8;s10;s11;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4617564 0.1992960 0.1782506 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= 40293 LenC2= 6748 LenP2D= 22419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.15D-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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.146956525421 -781.233244614525 -0.086288089103 -781.289147272020 -0.055902657495 -780.885606268207 0.403541003813 -781.409052604435 -0.523446336228 -781.437125946756 -0.028073342320 -781.441855685484 -0.004729738728 -781.442020366603 -0.000164681119 -781.442038547170 -0.000018180566 -781.442041406616 -0.000002859446 -781.442109494828 -0.000068088212 -781.442109650588 -0.000000155761 -781.442109630227 0.000000020361 -781.442109795205 -0.000000164978 -781.442109806465 -0.000000011260 -781.442109807036 -0.000000000570 -781.442109807140 -0.000000000104 -781.442109807122 0.000000000018 -781.442109807 18 7.776955957785e+02 -3.990291942010e+03 1.347783967912e+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=175255545. 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= 9.10D-15 1.15D-09 XBig12= 9.36D+02 2.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.39D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 6.71D-01 1.04D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 6.03D-04 1.98D-03. 70 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 8.05D-08 2.55D-05. 14 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 8.25D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.86D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.933 5.883 157.054 -3.286 -4.546 70.410 554.628 40.733 372.524 -8.942 -11.761 113.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.200S 2017-11-30T14:50:43.000+01:00 -18.79466 -18.76187 -18.75611 -14.06721 -10.02903 -9.97438 -9.97162 -9.95829 -9.94308 -9.93660 -9.93029 -9.92966 -9.92653 -9.92500 -9.92142 -9.90479 -9.90397 -0.97783 -0.97228 -0.94089 -0.88317 -0.80046 -0.77506 -0.71725 -0.69802 -0.68491 -0.67576 -0.61146 -0.58267 -0.57307 -0.56172 -0.53668 -0.51574 -0.50725 -0.48708 -0.46084 -0.43978 -0.43085 -0.42463 -0.41189 -0.40287 -0.39499 -0.39088 -0.38150 -0.37018 -0.36673 -0.34555 -0.34299 -0.33348 -0.32670 -0.32212 -0.30891 -0.29714 -0.29373 -0.25374 -0.25099 -0.24722 -0.23088 -0.20487 -0.17881 -0.09514 -0.06003 -0.03824 -0.02599 0.00278 0.02752 0.04056 0.07154 0.08469 0.08867 0.10822 0.11395 0.11836 0.12688 0.13482 0.14619 0.14783 0.15004 0.16620 0.18307 0.18452 0.19398 0.19779 0.21329 0.22220 0.23915 0.24146 0.25292 0.26012 0.26383 0.26680 0.27496 0.28530 0.29640 0.30466 0.31652 0.32228 0.32803 0.33322 0.33642 0.34442 0.34848 0.35387 0.36339 0.36568 0.37101 0.37799 0.38103 0.38817 0.39092 0.39897 0.40424 0.41053 0.41501 0.41569 0.42641 0.43318 0.44897 0.45722 0.46940 0.48773 0.49719 0.50051 0.50672 0.52366 0.54516 0.56231 0.56483 0.60461 0.61038 0.61255 0.61724 0.63367 0.64571 0.68313 0.68653 0.69377 0.69649 0.71497 0.72231 0.73991 0.78562 0.81500 0.83728 0.84700 0.87461 0.88867 0.90000 0.90388 0.91814 0.94081 0.95128 0.95960 0.97960 1.00710 1.02237 1.03830 1.04138 1.08690 1.08890 1.10197 1.13428 1.14293 1.16696 1.18432 1.21028 1.25556 1.29138 1.31504 1.40089 1.42728 1.47016 1.66773 1.72441 1.79882 22.23779 22.29765 22.47583 22.52185 22.53326 22.57128 22.57347 22.63042 22.64344 22.65647 22.68270 22.75237 22.76346 31.48767 41.51522 41.54239 41.57967 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.430212 -0.432144 -0.349891 -0.469245 0.395565 0.251363 0.184614 -0.395713 0.177094 -0.496081 -0.379132 0.325763 -0.332707 -0.345195 -0.219626 -0.237471 -0.224430 0.318438 0.216185 0.248248 0.253805 0.280039 0.213623 0.236771 0.233704 0.236748 0.382317 0.357570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.047896 -0.074574 -0.349891 -0.150807 0.395565 0.251363 0.184614 -0.179528 0.177094 -0.247833 -0.125326 0.325763 -0.052667 -0.131572 0.017145 -0.003768 0.012319 0.00000 1.19336350e+00 -1.29223293e+00 -6.33229929e-02 3.10933286e+02 5.88342906e+00 1.57054014e+02 -3.28633119e+00 -4.54593598e+00 7.04102553e+01 -3.3408 -0.0004 0.0001 0.0004 3.1027 7.1644 25.4433 41.2510 52.9407 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 25.3927 41.2444 52.9335 100.9779 131.1429 185.4115 214.1538 233.9073 266.6609 307.2733 349.4657 370.7174 375.0158 401.2157 433.1959 457.6117 468.8075 498.8505 538.5148 559.9620 611.1029 614.2462 652.9947 668.6062 682.0605 695.5395 701.7628 723.4275 775.9859 790.0028 794.0270 832.9660 851.2267 865.1026 913.6734 933.8033 960.0897 983.7436 985.3050 989.3163 1007.9288 1024.9537 1084.9531 1093.2618 1118.1796 1139.2308 1175.4957 1186.5008 1193.7370 1211.7106 1244.0716 1297.8688 1309.0318 1320.9376 1372.7949 1387.0010 1412.7286 1433.7714 1473.4702 1479.3371 1500.2435 1520.1305 1574.2389 1595.6740 1604.5642 1611.8360 1638.3600 2664.2273 3109.2126 3113.0046 3135.8432 3145.9682 3149.0575 3163.2200 3174.7521 3186.1226 3518.0246 3583.2977 5.0693 5.7472 5.6550 6.0535 4.9027 5.2267 6.0945 6.8510 5.9700 8.2689 4.4502 2.0521 1.7367 2.8037 4.0769 3.2644 6.1537 4.8669 6.4737 6.8598 4.2300 6.3621 1.7282 5.0298 2.7754 3.0794 1.5508 7.4682 3.2358 1.5168 2.8243 1.6404 1.3013 5.4430 1.3362 1.4291 2.9000 1.4135 1.2388 4.3734 1.3455 2.4562 2.0698 2.4005 1.6100 1.5594 1.0582 1.4326 1.1318 2.6050 1.7124 3.0877 2.3099 1.3697 2.9387 8.1112 3.7146 2.3379 2.5177 2.3330 2.8852 2.4045 3.0734 5.2319 4.6260 5.3735 4.5143 1.0825 1.0901 1.0885 1.0869 1.0918 1.0921 1.0962 1.0998 1.0948 1.0755 1.0660 0.0019 0.0058 0.0093 0.0364 0.0497 0.1059 0.1647 0.2208 0.2501 0.4600 0.3202 0.1662 0.1439 0.2659 0.4508 0.4028 0.7969 0.7136 1.1061 1.2673 0.9307 1.4143 0.4342 1.3248 0.7607 0.8777 0.4500 2.3028 1.1480 0.5578 1.0491 0.6706 0.5555 2.4001 0.6572 0.7342 1.5750 0.8060 0.7086 2.5220 0.8054 1.5203 1.4355 1.6904 1.1860 1.1925 0.8615 1.1883 0.9502 2.2535 1.5615 3.0644 2.3321 1.4081 3.2630 9.1937 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