Gaussian 09 GINC-KIMIK2019 CBGUSER 000265445 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11571.inp" -scrdir="/scratch/" chk=000265445.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265445 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 12 12 13 13 15 15 15 8 14 15 11 6 11 17 8 11 20 7 8 16 9 10 12 18 13 19 14 21 14 22 23 24 25 1.1998 1.3717 1.4497 1.2055 1.4978 1.4212 1.0175 1.4241 1.4396 1.0163 1.5021 1.5533 1.1248 1.409 1.4016 1.3874 1.0916 1.396 1.0918 1.413 1.0887 1.402 1.0854 1.0938 1.0936 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 11 8 8 11 4 4 4 7 7 8 6 6 9 1 1 5 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 2 2 2 23 23 24 2 4 4 4 5 5 5 6 6 6 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 15 15 15 15 11 17 17 11 20 20 7 8 16 8 16 16 9 10 10 5 6 6 12 18 18 13 19 19 4 5 5 14 21 21 14 22 22 12 13 13 23 24 25 24 25 25 118.0905 110.7833 118.0412 119.909 112.4165 124.6361 122.8073 113.1478 103.2908 107.855 112.1732 111.4704 108.4659 119.3589 120.947 119.6941 124.4993 129.6573 105.8369 120.5623 119.9798 119.4577 120.8551 120.0579 119.0868 127.6405 125.6374 106.658 118.7754 121.821 119.4029 118.5106 119.9253 121.563 112.6869 125.7117 121.6012 110.3286 110.3427 101.6247 112.1323 110.9494 110.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 11 11 11 17 17 17 6 6 17 17 11 11 20 20 8 8 20 20 4 4 8 8 16 16 4 4 7 7 16 16 6 6 10 10 6 6 9 9 7 7 18 18 7 7 19 19 9 9 21 21 10 10 22 22 2 2 2 2 2 4 4 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 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 15 6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 23 24 25 7 8 16 7 8 16 3 5 3 5 1 6 1 6 3 4 3 4 9 10 9 10 9 10 1 5 1 5 1 5 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 2 13 2 13 2 12 2 12 -179.0925 1.0799 61.8368 -62.6247 179.5788 -111.2291 10.2869 124.9964 32.5178 154.0338 -91.2567 173.3412 -9.4645 30.3635 -152.4422 -177.3265 1.8243 -1.537 177.6137 -178.1294 4.6043 5.9923 -171.2741 -118.8302 61.1489 124.7962 -55.2248 2.937 -177.0839 171.9949 -7.096 -65.834 115.0752 57.7253 -121.3656 179.6097 -0.5446 -0.3696 179.4761 -179.5517 0.5944 0.4273 -179.4266 0.1827 179.8752 -179.6638 0.0287 -0.2947 -179.9258 179.5606 -0.0705 -179.8873 -0.0516 0.4126 -179.7517 179.9195 0.1062 -0.4557 179.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5534 LenP2D= 18977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00384 0.00531 0.01039 0.01191 0.01256 0.01491 0.01937 0.02010 0.02058 0.02065 0.02078 0.02098 0.02111 0.02116 0.02155 0.02564 0.04498 0.05426 0.05770 0.07097 0.09945 0.10605 0.13857 0.15684 0.15921 0.15952 0.16000 0.16001 0.16002 0.16051 0.16073 0.16511 0.21144 0.21994 0.23010 0.23913 0.24018 0.24568 0.24670 0.24994 0.26116 0.27316 0.29763 0.30781 0.31408 0.32302 0.33847 0.34386 0.34521 0.34623 0.34720 0.35015 0.35555 0.38179 0.38851 0.39330 0.40007 0.41204 0.42118 0.44817 0.44957 0.45048 0.45321 0.45753 0.49110 0.53177 0.91558 1.03577 RFO step: Lambda=-9.84628227D-08. 1 2 3 0.00207321 0.00000294 0.00000000 0.00000188 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.36211 2.64689 2.77008 2.36749 2.78135 2.62390 1.92341 2.64303 2.70950 1.92774 2.88284 2.95863 2.09514 2.67963 2.67177 2.65575 2.07183 2.66771 2.07167 2.67958 2.06714 2.68024 2.06731 2.09229 2.09263 2.07792 2.05357 1.99305 2.16676 2.12305 1.98199 2.17422 2.12692 2.00426 1.77240 1.94180 1.97646 1.90184 1.85996 2.09167 2.11654 2.07447 2.22382 2.21542 1.84390 2.10909 2.09114 2.08292 2.11268 2.08917 2.08132 2.24987 2.20010 1.83321 2.09120 2.12136 2.07062 2.08407 2.08535 2.11377 2.01251 2.17582 2.09485 1.94180 1.94304 1.83375 1.91441 1.91493 1.91437 -3.12394 0.02154 1.06153 -1.07964 3.13255 -2.12316 0.01621 1.98959 0.99118 3.13055 -1.17926 3.13303 -0.00666 0.01793 -3.12176 -3.11430 0.01749 0.01596 -3.13544 3.13575 -0.00767 0.00515 -3.13828 -2.55121 0.62472 1.70679 -1.40046 -0.35984 2.81609 3.11254 -0.01931 -1.01228 2.13906 1.07847 -2.05338 -3.10768 0.02497 0.00040 3.13305 3.11042 -0.03744 0.00283 3.13816 -0.00161 3.14077 -3.13430 0.00808 -0.00480 3.13853 -3.14015 0.00317 -3.13828 -0.00038 0.00255 3.14045 3.14107 0.00353 -0.00228 -3.13982 -0.00007 0.00001 -0.00001 -0.00008 -0.00001 -0.00003 0.00000 -0.00003 0.00010 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00015 -0.00010 -0.00008 0.00006 -0.00002 0.00007 -0.00008 0.00000 0.00006 -0.00016 0.00000 -0.00002 0.00005 0.00001 0.00004 -0.00003 -0.00011 -0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00010 -0.00009 0.00006 0.00002 0.00018 -0.00001 0.00004 -0.00035 -0.00002 0.00016 -0.00010 0.00003 0.00007 0.00003 -0.00008 0.00005 -0.00005 0.00002 0.00003 0.00000 0.00009 -0.00009 0.00007 -0.00011 0.00005 -0.00006 -0.00001 0.00007 -0.00005 0.00000 0.00006 -0.00007 -0.00002 0.00009 0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00002 -0.00012 -0.00030 0.00001 -0.00005 0.00000 0.00061 0.00027 0.00046 -0.00032 -0.00066 -0.00047 -0.00016 -0.00023 0.00073 0.00067 0.00016 0.00009 -0.00045 -0.00052 0.00001 0.00008 0.00060 0.00067 -0.00174 -0.00195 -0.00160 -0.00181 -0.00157 -0.00178 -0.00028 -0.00020 -0.00025 -0.00017 -0.00038 -0.00030 -0.00030 -0.00055 -0.00009 -0.00035 0.00033 0.00056 0.00013 0.00036 -0.00012 -0.00020 0.00013 0.00006 0.00005 0.00016 -0.00018 -0.00007 0.00013 0.00030 0.00021 0.00037 -0.00008 -0.00027 -0.00019 -0.00038 -0.00005 0.00005 0.00001 -0.00008 -0.00011 0.00007 0.00010 -0.00001 0.00025 0.00001 0.00011 0.00011 -0.00002 0.00004 -0.00007 -0.00003 -0.00001 0.00013 -0.00002 0.00006 -0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00001 0.00011 -0.00007 0.00018 -0.00011 -0.00003 0.00014 -0.00035 -0.00006 0.00012 0.00017 -0.00017 0.00016 0.00002 0.00010 -0.00006 -0.00005 -0.00002 -0.00003 0.00006 0.00001 0.00004 -0.00005 0.00006 -0.00013 0.00007 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00008 0.00007 0.00000 0.00007 0.00000 0.00004 -0.00001 -0.00009 -0.00001 -0.00037 0.00001 0.00070 0.00066 0.00065 0.00033 0.00034 0.00047 0.00103 0.00104 0.00117 0.00005 -0.00010 -0.00063 -0.00078 0.00025 0.00043 -0.00017 0.00001 -0.00037 -0.00023 0.00004 0.00018 -0.00115 -0.00132 -0.00128 -0.00145 -0.00153 -0.00170 -0.00026 -0.00045 -0.00023 -0.00042 0.00000 -0.00019 -0.00034 -0.00035 -0.00017 -0.00018 0.00032 0.00042 0.00015 0.00025 0.00010 0.00014 0.00011 0.00015 -0.00007 -0.00012 -0.00017 -0.00022 0.00034 -0.00001 0.00031 -0.00005 -0.00039 0.00000 -0.00035 0.00005 -0.00008 0.00005 -0.00004 -0.00008 -0.00014 -0.00009 0.00000 -0.00009 0.00031 -0.00002 0.00018 0.00003 -0.00002 0.00010 -0.00023 -0.00003 -0.00003 0.00018 0.00000 0.00010 -0.00004 -0.00017 -0.00005 -0.00004 -0.00003 0.00001 0.00012 -0.00011 0.00008 0.00002 -0.00015 0.00024 -0.00010 0.00015 0.00013 -0.00031 -0.00041 0.00010 0.00032 -0.00026 0.00019 0.00008 0.00013 -0.00014 0.00000 -0.00008 -0.00001 0.00008 0.00001 0.00013 -0.00014 0.00013 -0.00024 0.00011 -0.00003 -0.00001 0.00005 -0.00008 -0.00002 0.00010 -0.00015 0.00005 0.00009 0.00008 -0.00003 0.00001 0.00005 -0.00008 -0.00003 -0.00049 -0.00029 0.00070 0.00061 0.00065 0.00093 0.00061 0.00093 0.00071 0.00039 0.00070 -0.00011 -0.00033 0.00010 -0.00011 0.00041 0.00052 -0.00062 -0.00051 -0.00036 -0.00015 0.00064 0.00085 -0.00289 -0.00327 -0.00288 -0.00326 -0.00310 -0.00348 -0.00054 -0.00065 -0.00048 -0.00059 -0.00038 -0.00049 -0.00063 -0.00090 -0.00026 -0.00053 0.00065 0.00098 0.00028 0.00061 -0.00002 -0.00006 0.00025 0.00020 -0.00002 0.00005 -0.00035 -0.00029 0.00047 0.00028 0.00051 0.00033 -0.00047 -0.00027 -0.00054 -0.00033 2.36203 2.64694 2.77004 2.36741 2.78121 2.62381 1.92341 2.64293 2.70981 1.92773 2.88302 2.95866 2.09512 2.67973 2.67154 2.65572 2.07180 2.66789 2.07167 2.67967 2.06710 2.68006 2.06726 2.09225 2.09260 2.07793 2.05368 1.99294 2.16684 2.12307 1.98183 2.17446 2.12683 2.00441 1.77253 1.94149 1.97606 1.90195 1.86028 2.09141 2.11674 2.07455 2.22395 2.21528 1.84391 2.10902 2.09113 2.08301 2.11269 2.08930 2.08118 2.25000 2.19986 1.83332 2.09117 2.12135 2.07066 2.08399 2.08532 2.11387 2.01237 2.17587 2.09494 1.94187 1.94301 1.83376 1.91446 1.91485 1.91435 -3.12443 0.02124 1.06223 -1.07904 3.13320 -2.12222 0.01682 1.99052 0.99189 3.13093 -1.17855 3.13292 -0.00699 0.01804 -3.12187 -3.11389 0.01801 0.01534 -3.13595 3.13540 -0.00782 0.00579 -3.13743 -2.55410 0.62145 1.70391 -1.40372 -0.36295 2.81261 3.11200 -0.01996 -1.01276 2.13847 1.07810 -2.05386 -3.10831 0.02407 0.00014 3.13252 3.11106 -0.03646 0.00311 3.13878 -0.00163 3.14071 -3.13405 0.00828 -0.00481 3.13857 -3.14050 0.00288 -3.13781 -0.00009 0.00306 3.14078 3.14060 0.00327 -0.00282 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.008368 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650639e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 12 12 13 13 15 15 15 8 14 15 11 6 11 17 8 11 20 7 8 16 9 10 12 18 13 19 14 21 14 22 23 24 25 1.25 1.4007 1.4659 1.2528 1.4718 1.3885 1.0178 1.3986 1.4338 1.0201 1.5255 1.5656 1.1087 1.418 1.4138 1.4054 1.0964 1.4117 1.0963 1.418 1.0939 1.4183 1.094 1.1072 1.1074 1.0996 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 14 6 6 11 8 8 11 4 4 4 7 7 8 6 6 9 1 1 5 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 2 2 2 23 23 24 2 4 4 4 5 5 5 6 6 6 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 15 15 15 15 11 17 17 11 20 20 7 8 16 8 16 16 9 10 10 5 6 6 12 18 18 13 19 19 4 5 5 14 21 21 14 22 22 12 13 13 23 24 25 24 25 25 117.6607 114.1933 124.1462 121.6416 113.5594 124.5737 121.8637 114.8355 101.5512 111.2567 113.243 108.9677 106.5678 119.844 121.2691 118.8583 127.4154 126.9341 105.6479 120.8422 119.8132 119.3426 121.0475 119.7005 119.251 128.9083 126.0563 105.0353 119.8171 121.5452 118.6377 119.4084 119.4815 121.1101 115.3086 124.665 120.026 111.2567 111.3281 105.0663 109.6875 109.7175 109.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 11 11 11 17 17 17 6 6 17 17 11 11 20 20 8 8 20 20 4 4 8 8 16 16 4 4 7 7 16 16 6 6 10 10 6 6 9 9 7 7 18 18 7 7 19 19 9 9 21 21 10 10 22 2 2 2 2 2 4 4 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 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 14 14 15 15 15 6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 23 24 25 7 8 16 7 8 16 3 5 3 5 1 6 1 6 3 4 3 4 9 10 9 10 9 10 1 5 1 5 1 5 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 2 13 2 13 2 12 2 -178.9886 1.2339 60.8213 -61.8589 179.4817 -121.6479 0.9288 113.9952 56.7904 179.3671 -67.5664 179.5095 -0.3815 1.0276 -178.8634 -178.4361 1.0021 0.9146 -179.6472 179.6654 -0.4395 0.2949 -179.81 -146.1736 35.7939 97.7918 -80.2407 -20.6176 161.3499 178.3352 -1.1066 -57.9993 122.5589 61.792 -117.6498 -178.0569 1.4308 0.023 179.5107 178.2138 -2.145 0.1624 179.8036 -0.0921 179.9529 -179.5822 0.4629 -0.2748 179.8244 -179.9176 0.1816 -179.8102 -0.0217 0.146 179.9346 179.9701 0.2025 -0.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.667184 0.000000 4.623099 8.060199 0.000000 3.569114 6.406318 2.359155 0.000000 2.324470 7.262792 2.355390 2.294643 0.000000 2.496224 5.650462 3.571817 1.497846 2.376580 0.000000 3.172479 4.149783 4.486625 2.503725 3.423654 1.502074 0.000000 1.199823 6.430817 3.532771 2.392917 1.424090 1.553306 2.535765 0.000000 4.044831 3.601482 5.761481 3.574039 4.717353 2.513306 1.408982 3.649187 0.000000 3.670812 3.702591 4.494631 3.106328 3.614793 2.527012 1.401552 3.071213 2.430236 0.000000 3.523401 7.233789 1.205461 1.421235 1.439606 2.402954 3.424016 2.379933 4.701516 3.619592 0.000000 5.096214 2.318070 6.791961 4.744074 5.829214 3.794290 2.428609 4.805193 1.387419 2.808838 5.804377 0.000000 4.810110 2.468258 5.752193 4.407148 4.978268 3.812508 2.433123 4.386832 2.815613 1.396000 4.967481 2.457286 0.000000 5.403940 1.371737 6.772474 5.067148 5.920560 4.286157 2.784162 5.088520 2.410180 2.404733 5.898139 1.413014 1.401975 0.000000 7.409567 1.449728 8.518480 7.182488 7.836959 6.558970 5.078473 7.173340 4.825293 4.269435 7.814247 3.664188 2.876234 2.419946 0.000000 2.845382 6.116472 4.295761 2.131152 3.133454 1.124786 2.181321 2.187392 2.611512 3.463283 3.170498 3.997746 4.614059 4.805960 7.187772 0.000000 4.469259 6.140123 2.708710 1.017468 3.212197 2.170641 2.685131 3.313128 3.584355 3.165267 2.120668 4.599118 4.284486 4.874530 6.897834 2.716989 0.000000 4.236144 4.463688 6.121274 3.800480 5.048848 2.715364 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0.000000 3.575067 7.509724 1.252821 1.388509 1.433806 2.401930 3.542873 2.369609 4.844322 3.784888 0.000000 4.770785 2.381308 7.113996 4.929662 5.833062 3.846386 2.455419 4.702277 1.405363 2.821053 5.997193 0.000000 5.029890 2.496676 6.047782 4.367893 5.256237 3.862965 2.459794 4.606051 2.826496 1.411693 5.179494 2.456623 0.000000 5.356869 1.400673 7.129922 5.176194 6.082860 4.362470 2.837427 5.162949 2.442832 2.443528 6.138220 1.417972 1.418321 0.000000 7.504916 1.465862 8.882876 7.233726 8.075861 6.642709 5.142947 7.331591 4.894289 4.301650 8.063173 3.725424 2.891012 2.452949 0.000000 2.838296 6.188020 4.275788 2.139792 3.061807 1.108699 2.157767 2.161105 2.629496 3.438598 3.115050 4.026384 4.605793 4.836357 7.230643 0.000000 4.542142 6.630082 2.711547 1.017825 3.214337 2.209975 2.924386 3.346696 4.068890 3.227446 2.108727 5.128377 4.490015 5.303321 7.255015 2.662970 0.000000 3.632062 4.545685 6.357485 4.072328 4.877252 2.747686 2.181420 3.604232 1.096365 3.434009 5.149609 2.164979 3.922835 3.433450 5.854464 2.387418 4.418463 0.000000 4.195399 4.657727 3.932001 2.689561 3.516282 2.771567 2.176393 3.363395 3.433852 1.096282 3.198869 3.917327 2.169597 3.434363 4.956622 3.799632 2.923361 4.343337 0.000000 2.741286 8.200791 2.713671 3.211407 1.020118 3.357097 4.429156 2.148508 5.549014 4.735751 2.154230 6.674660 6.018120 6.877566 8.768456 4.000291 4.145236 5.745958 4.261880 0.000000 5.463405 2.559394 8.127835 5.889375 6.761629 4.732653 3.454884 5.546683 2.186360 3.914718 6.984714 1.093883 3.438081 2.166566 4.022235 4.729445 6.071466 2.515026 5.010954 7.588138 0.000000 5.837772 2.788564 6.388094 5.014694 5.834881 4.731358 3.443789 5.375539 3.920369 2.170192 5.678950 3.455002 1.093973 2.193579 2.588373 5.563509 5.070792 5.016719 2.485772 6.514320 4.348452 0.000000 7.216858 2.133413 8.657719 7.205480 7.771050 6.627527 5.190562 7.101703 5.117925 4.225320 7.867746 4.087818 2.878787 2.773710 1.107194 7.330135 7.339983 6.115776 4.750655 8.363225 4.511407 2.391981 0.000000 7.830274 2.134433 8.605802 7.036562 8.097669 6.651907 5.202427 7.481532 5.134007 4.230654 7.891854 4.103812 2.878098 2.782203 1.107372 7.271426 6.918988 6.136586 4.750698 8.828857 4.529683 2.376292 1.810595 0.000000 8.421601 2.048363 9.976611 8.283360 9.123847 7.636860 6.120338 8.324347 5.713759 5.366872 9.141398 4.429210 3.962590 3.327175 1.099586 8.159665 8.290901 6.593831 6.052569 9.811450 4.484584 3.682270 1.804567 1.804359 0.000000 1.3663860 0.2919461 0.2662975 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5508 LenP2D= 18829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.046197149561 -720.876843502081 0.169353647480 -721.265205276513 -0.388361774432 -721.339847872322 -0.074642595810 -721.348801321662 -0.008953449340 -721.352847859785 -0.004046538123 -721.353257317003 -0.000409457218 -721.353269865722 -0.000012548719 -721.353273587235 -0.000003721513 -721.353260019418 0.000013567817 -721.353259945399 0.000000074019 -721.353260164280 -0.000000218881 -721.353260192120 -0.000000027839 -721.353260204054 -0.000000011934 -721.353260205051 -0.000000000997 -721.353260205093 -0.000000000042 -721.353260205080 0.000000000013 -721.353260205 17 7.186770366051e+02 -3.575511184021e+03 1.190349562169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44995546e+00 4.59560455e-01 -5.00068916e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015459523 -0.059196776 0.046673939 0.012073248 -0.001556522 -0.001709349 -0.037998632 0.059183650 -0.006763406 -0.001250473 -0.005474542 0.026620363 0.015614323 -0.003615191 -0.019126926 -0.014223865 -0.005034359 -0.013771591 -0.001607967 -0.007232357 -0.003957132 -0.027167469 0.059441754 -0.039764973 -0.004571147 -0.004742620 -0.004047963 -0.006617811 0.003897064 0.002562793 0.033180498 -0.054645527 -0.000430397 0.001057290 0.000591998 0.000843809 0.002114395 0.003743860 0.003233969 0.002175201 -0.010210329 -0.008913339 0.010595525 -0.007001202 -0.005992550 0.004826426 0.006429502 0.009555792 -0.002944958 0.003657781 -0.004332216 -0.001986099 -0.002257201 -0.001573388 -0.002535888 0.001852061 0.001571431 -0.001689106 0.000966264 0.002411352 0.003242673 -0.000539812 -0.000658352 0.001996439 0.004123239 0.003327348 -0.000895765 0.002391233 0.008484802 -0.001152771 0.009026943 0.000770575 0.002306410 0.006201091 0.004985410 0.059441754 0.017851973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.368174215233 -721.368437378478 -0.000263163244 -721.368437023216 0.000000355261 -721.368438265523 -0.000001242307 -721.368393387339 0.000044878185 -721.368393359324 0.000000028014 -721.368393609068 -0.000000249744 -721.368393714148 -0.000000105080 -721.368393726974 -0.000000012826 -721.368393727334 -0.000000000360 -721.368393727431 -0.000000000097 -721.368393727446 -0.000000000015 -721.368393727461 -0.000000000014 -721.368393727 13 7.180459867304e+02 -3.551485572860e+03 1.178760552935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802606 -18.766963 -18.756508 -14.058693 -14.046537 -10.050770 -10.032830 -9.979502 -9.976631 -9.959324 -9.928737 -9.922159 -9.920446 -9.919582 -9.914394 -0.995923 -0.978566 -0.970707 -0.908037 -0.840674 -0.790814 -0.721630 -0.693825 -0.673141 -0.635967 -0.607060 -0.582855 -0.566855 -0.539252 -0.494650 -0.482944 -0.469930 -0.465080 -0.440236 -0.427565 -0.421633 -0.413214 -0.397359 -0.388436 -0.385538 -0.376665 -0.371026 -0.358283 -0.347312 -0.343739 -0.324943 -0.290008 -0.288871 -0.257156 -0.248891 -0.241238 -0.238811 -0.225499 -0.202314 -0.066246 -0.052531 -0.041998 0.001275 0.034657 0.044044 0.070282 0.078588 0.082105 0.083936 0.103965 0.108601 0.119017 0.132481 0.144136 0.145280 0.147447 0.160546 0.165112 0.181182 0.185482 0.194213 0.205658 0.211013 0.223448 0.237646 0.241473 0.246968 0.273439 0.280428 0.287424 0.298101 0.302215 0.303110 0.314518 0.320707 0.334692 0.338508 0.341589 0.357481 0.367271 0.376544 0.378823 0.389436 0.409852 0.414362 0.417939 0.423726 0.432556 0.440074 0.463219 0.479735 0.482036 0.489721 0.514480 0.525432 0.553344 0.568867 0.572549 0.609120 0.614612 0.630766 0.645602 0.678533 0.693483 0.710289 0.753962 0.760639 0.774475 0.778942 0.784417 0.788867 0.796891 0.821635 0.845172 0.850755 0.858881 0.889208 0.907523 0.919414 0.951917 0.979881 0.988780 1.012473 1.037556 1.039971 1.055651 1.070558 1.106638 1.142210 1.166383 1.170335 1.221819 1.277492 1.356329 1.376249 1.457050 1.465779 1.627031 1.673134 1.777686 22.262627 22.365546 22.434249 22.503489 22.526311 22.563995 22.598125 22.648561 22.711416 22.771753 31.423049 31.485440 41.520876 41.527284 41.550253 29.116438 29.117191 29.117711 22.043647 22.045164 15.959321 15.957277 15.957055 15.957185 15.958304 15.954943 15.954464 15.954836 15.954573 15.954419 2.238204 2.540614 2.636407 2.276682 2.067387 1.570940 1.724246 1.597235 1.735175 1.701830 1.619184 1.740607 1.500952 1.591747 1.327277 1.531648 1.598623 1.465588 1.536079 1.450258 1.168814 1.293057 1.329308 1.286403 2.367918 1.944354 1.834261 1.704573 1.221239 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6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85914 0.98019 0.84360 1.18686 1.04188 1.14339 0.40198 0.25286 0.35145 1.13233 0.85936 0.94578 0.90112 1.03568 1.14610 1.24724 0.24957 0.32532 0.41940 1.13253 0.85918 0.97726 0.84098 1.08711 1.07535 1.21746 0.32132 0.29748 0.42100 1.15910 0.83124 0.81661 0.72635 1.04581 1.02573 1.05813 0.25070 0.21900 0.27996 1.15918 0.83110 0.83206 0.70786 1.05437 1.01986 1.04646 0.27072 0.17700 0.29955 1.17431 0.81400 0.72880 0.67624 0.88496 0.82025 0.91084 0.05683 0.07196 0.18492 1.17434 0.81402 0.75076 0.39141 0.87001 0.89793 0.83402 -0.16838 -0.17646 0.08178 1.17457 0.81411 0.79231 0.24418 0.80350 0.82870 0.83990 0.11615 0.08615 0.12441 1.17439 0.81405 0.75219 0.56248 0.91821 0.89495 0.79891 0.07137 0.17195 0.23860 1.17438 0.81398 0.74870 0.57721 0.92541 0.89799 0.79051 0.11435 0.13893 0.20083 1.17449 0.81443 0.79305 0.11793 0.83918 0.83742 0.81908 0.12752 0.10280 0.19174 1.17434 0.81410 0.74974 0.54903 0.93186 0.88619 0.80962 0.09482 0.13444 0.20523 1.17431 0.81412 0.74604 0.53293 0.91032 0.89767 0.82983 0.02309 0.16747 0.25313 1.17449 0.81403 0.77784 0.32109 0.76485 0.92561 0.83394 -0.02248 -0.03741 0.12581 1.17435 0.81432 0.74851 0.68857 0.93462 0.79728 0.90325 0.21137 0.10836 0.15735 0.50962 0.22284 0.48663 0.18159 0.51507 0.24894 0.51411 0.24034 0.48204 0.16704 0.51101 0.23501 0.51515 0.24124 0.51142 0.26400 0.51168 0.26680 0.51272 0.23890 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.193884 -0.261906 -0.229668 -0.412623 -0.398142 -0.323119 0.530567 0.176021 -0.397092 -0.382297 0.182348 -0.349375 -0.348923 0.322224 -0.537993 0.267540 0.331781 0.235997 0.245550 0.350912 0.253981 0.243612 0.224586 0.221518 0.248386 0.00000 1.21019989e+00 6.24518463e-01 -3.81326807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0760 1.5874 -0.9692 3.5946 -89.1578 -92.6583 -82.3779 14.4922 4.3610 7.8926 -1.0932 -4.5936 5.6868 14.4922 4.3610 7.8926 88.9629 7.1949 -5.9750 49.5756 -13.9532 38.9916 -14.8863 7.2717 -18.7140 7.8104 -4046.8143 -797.5912 -336.1196 359.3812 -14.6009 -28.5857 24.9949 -27.4411 -18.5789 -877.8557 -669.1731 -179.6283 41.9626 17.5099 -25.8783 0 -721.3683937 3.72E-9 4.244E-5 -0.8127441,-3.4152257,4.2279698,10.7746004,3.2422803,5.8679336 C01 [X(C10H10N2O3)] 1.2101999 0.6245185 -0.3813268 @ -0.000004956 0.000060327 -0.000042808 0.000008438 0.000003782 0.000006560 0.000036915 -0.000070077 0.000018768 -0.000013732 -0.000004336 -0.000021621 0.000008265 -0.000097687 0.000118130 -0.000035603 -0.000022791 -0.000013176 0.000039268 0.000082871 0.000102709 -0.000001096 -0.000022995 0.000052645 0.000009159 -0.000031177 -0.000032119 -0.000077451 -0.000068109 -0.000072232 0.000016790 0.000137398 -0.000115661 0.000016593 -0.000030190 -0.000019038 0.000097803 0.000003544 0.000004142 -0.000066488 0.000050428 0.000030165 -0.000012817 -0.000001758 -0.000006079 -0.000008956 0.000029081 -0.000024078 0.000000055 -0.000001604 -0.000008972 -0.000005360 -0.000002433 0.000021541 0.000010173 0.000000245 0.000019749 -0.000018567 0.000017617 -0.000019638 -0.000011499 -0.000000332 0.000010001 -0.000009729 -0.000013826 -0.000004101 0.000016164 -0.000003454 -0.000007651 0.000004599 -0.000012612 0.000000351 0.000002034 -0.000001911 0.000002412 196.11859999999996 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265445 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1683.inp" -scrdir="/scratch/" chk=000265445-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 000265445 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000185 0.000058 0.056808 0.021264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.709193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.3106306050 170 400 170 54 54 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 25 25 25 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 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.611677 0.000000 4.720405 8.466015 0.000000 3.574605 6.557598 2.383833 0.000000 2.375510 7.442811 2.395808 2.239792 0.000000 2.523010 5.759041 3.618120 1.471828 2.364030 0.000000 3.161953 4.234853 4.676423 2.525798 3.505301 1.525532 0.000000 1.249977 6.516691 3.566587 2.353797 1.398630 1.565637 2.581389 0.000000 3.671499 3.681321 6.016173 3.761030 4.662543 2.547736 1.417998 3.489845 0.000000 3.990528 3.759068 4.710521 2.984363 3.912791 2.562275 1.413839 3.349483 2.438216 0.000000 3.575068 7.509724 1.252821 1.388509 1.433806 2.401931 3.542874 2.369611 4.844322 3.784888 0.000000 4.770785 2.381308 7.113996 4.929662 5.833062 3.846387 2.455420 4.702277 1.405364 2.821054 5.997194 0.000000 5.029890 2.496676 6.047782 4.367892 5.256237 3.862965 2.459794 4.606050 2.826496 1.411693 5.179495 2.456624 0.000000 5.356869 1.400673 7.129921 5.176193 6.082859 4.362470 2.837427 5.162949 2.442832 2.443527 6.138221 1.417972 1.418320 0.000000 7.504916 1.465862 8.882876 7.233726 8.075861 6.642709 5.142947 7.331591 4.894289 4.301650 8.063174 3.725424 2.891012 2.452949 0.000000 2.838296 6.188020 4.275788 2.139792 3.061807 1.108700 2.157767 2.161105 2.629496 3.438598 3.115051 4.026384 4.605793 4.836357 7.230644 0.000000 4.542142 6.630083 2.711547 1.017825 3.214336 2.209976 2.924386 3.346696 4.068890 3.227446 2.108727 5.128378 4.490015 5.303321 7.255015 2.662970 0.000000 3.632062 4.545686 6.357485 4.072328 4.877252 2.747686 2.181420 3.604231 1.096365 3.434010 5.149610 2.164979 3.922836 3.433450 5.854464 2.387418 4.418463 0.000000 4.195399 4.657726 3.932001 2.689560 3.516281 2.771566 2.176392 3.363395 3.433852 1.096281 3.198870 3.917327 2.169597 3.434362 4.956622 3.799632 2.923361 4.343337 0.000000 2.741287 8.200791 2.713670 3.211407 1.020119 3.357097 4.429156 2.148509 5.549014 4.735751 2.154230 6.674661 6.018120 6.877566 8.768456 4.000291 4.145236 5.745958 4.261880 0.000000 5.463405 2.559394 8.127834 5.889374 6.761628 4.732654 3.454884 5.546682 2.186360 3.914718 6.984714 1.093882 3.438081 2.166566 4.022235 4.729446 6.071466 2.515025 5.010953 7.588138 0.000000 5.837772 2.788564 6.388093 5.014693 5.834880 4.731358 3.443789 5.375538 3.920369 2.170192 5.678950 3.455003 1.093973 2.193579 2.588373 5.563509 5.070792 5.016720 2.485771 6.514320 4.348452 0.000000 7.216858 2.133414 8.657719 7.205480 7.771049 6.627528 5.190563 7.101703 5.117926 4.225320 7.867747 4.087819 2.878788 2.773711 1.107194 7.330136 7.339983 6.115776 4.750655 8.363226 4.511408 2.391981 0.000000 7.830273 2.134433 8.605802 7.036561 8.097668 6.651907 5.202427 7.481532 5.134007 4.230654 7.891854 4.103812 2.878097 2.782203 1.107372 7.271426 6.918988 6.136585 4.750697 8.828857 4.529683 2.376293 1.810596 0.000000 8.421601 2.048364 9.976612 8.283360 9.123847 7.636861 6.120338 8.324347 5.713759 5.366873 9.141398 4.429210 3.962591 3.327176 1.099586 8.159666 8.290902 6.593832 6.052568 9.811450 4.484584 3.682271 1.804567 1.804359 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,12,13,7,14,6,8,11,4,5,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:25O1OO1NNCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s2;s6;s4;s9;s10;s5;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3663859 0.2919461 0.2662975 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= 6105 NPrTT= 31720 LenC2= 5508 LenP2D= 18829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.056746601121 -720.782103375216 0.274643225904 -721.268431130261 -0.486327755045 -721.355125036562 -0.086693906301 -721.363503369298 -0.008378332736 -721.367864406438 -0.004361037140 -721.368382345920 -0.000517939481 -721.368401040358 -0.000018694439 -721.368410261721 -0.000009221362 -721.368406931481 0.000003330239 -721.368405961504 0.000000969977 -721.368407272958 -0.000001311454 -721.368407260663 0.000000012295 -721.368407295945 -0.000000035282 -721.368407297462 -0.000000001517 -721.368407297579 -0.000000000117 -721.368407297600 -0.000000000022 -721.368407297594 0.000000000006 -721.368407298 18 7.180458745755e+02 -3.551485340715e+03 1.178760428237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 3.18D+02 1.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.09D+02 1.91D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 5.37D-01 8.01D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 3.73D-04 1.97D-03. 57 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 9.12D-08 2.28D-05. 13 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.03D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.58D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.065 -9.408 123.627 -0.532 -7.545 84.614 303.620 -41.842 263.608 -1.872 -21.185 148.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.300S Mon Mar 5 05:17:54 2018 -18.80261 -18.76696 -18.75651 -14.05870 -14.04654 -10.05077 -10.03283 -9.97950 -9.97663 -9.95932 -9.92873 -9.92216 -9.92045 -9.91958 -9.91439 -0.99593 -0.97857 -0.97071 -0.90804 -0.84068 -0.79081 -0.72163 -0.69382 -0.67314 -0.63597 -0.60707 -0.58286 -0.56685 -0.53925 -0.49465 -0.48295 -0.46993 -0.46508 -0.44024 -0.42757 -0.42163 -0.41321 -0.39736 -0.38844 -0.38554 -0.37666 -0.37103 -0.35828 -0.34731 -0.34374 -0.32494 -0.29001 -0.28887 -0.25716 -0.24889 -0.24124 -0.23881 -0.22550 -0.20231 -0.06625 -0.05253 -0.04200 0.00127 0.03465 0.04404 0.07028 0.07858 0.08211 0.08393 0.10396 0.10859 0.11902 0.13248 0.14413 0.14528 0.14744 0.16055 0.16511 0.18118 0.18548 0.19421 0.20565 0.21101 0.22345 0.23765 0.24146 0.24699 0.27342 0.28041 0.28742 0.29809 0.30220 0.30310 0.31452 0.32072 0.33470 0.33850 0.34159 0.35748 0.36726 0.37651 0.37882 0.38943 0.40984 0.41437 0.41793 0.42371 0.43255 0.44007 0.46321 0.47972 0.48204 0.48973 0.51448 0.52542 0.55332 0.56887 0.57256 0.60912 0.61463 0.63075 0.64559 0.67852 0.69348 0.71030 0.75396 0.76064 0.77448 0.77893 0.78442 0.78887 0.79688 0.82162 0.84517 0.85076 0.85887 0.88920 0.90752 0.91940 0.95190 0.97987 0.98878 1.01248 1.03756 1.03997 1.05566 1.07056 1.10663 1.14219 1.16638 1.17032 1.22181 1.27749 1.35633 1.37626 1.45705 1.46578 1.62704 1.67314 1.77769 22.26263 22.36554 22.43425 22.50349 22.52631 22.56399 22.59812 22.64856 22.71141 22.77175 31.42304 31.48543 41.52088 41.52728 41.55025 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.193870 -0.261904 -0.229678 -0.412694 -0.398162 -0.323040 0.530465 0.176008 -0.397015 -0.382262 0.182406 -0.349387 -0.348998 0.322232 -0.537977 0.267550 0.331785 0.235988 0.245523 0.350917 0.253987 0.243642 0.224582 0.221520 0.248382 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 O O O N N C C C C C C C C C C -0.193870 -0.261904 -0.229678 -0.080909 -0.047245 -0.055490 0.530465 0.176008 -0.161027 -0.136738 0.182406 -0.095400 -0.105357 0.322232 0.156507 0.00000 -1.22045804e+00 -5.67679141e-01 -4.33723095e-01 1.80064652e+02 -9.40793908e+00 1.23627210e+02 -5.31918066e-01 -7.54532859e+00 8.46137539e+01 -4.3950 -0.0008 -0.0005 0.0004 5.0470 10.6524 25.2946 52.5894 56.8194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0792 52.5764 56.8141 105.8956 154.6145 169.3500 181.4180 238.2027 270.6360 278.6426 353.4632 382.0003 414.5561 464.2416 478.7148 505.3845 521.4801 557.7748 603.4800 620.9745 633.1539 665.0244 703.8920 719.3499 735.1164 764.8857 815.3399 825.9361 848.7001 894.2408 949.0778 961.3955 964.5696 986.3653 1002.3392 1070.1494 1112.5147 1118.0638 1157.6567 1174.5770 1179.7006 1205.2682 1216.2038 1236.1477 1277.9193 1308.0543 1315.3438 1333.7349 1366.6290 1392.8607 1422.2222 1437.3345 1468.5431 1472.6423 1502.9835 1587.3548 1623.8811 1687.4618 1724.7856 2962.1117 2986.8947 3051.2520 3128.4458 3131.6552 3132.9802 3166.2720 3171.3942 3589.3517 3611.7686 4.3492 7.7389 4.8672 4.0993 7.1288 3.8975 5.2389 1.2522 5.5289 4.0118 6.6554 8.4597 2.9131 4.4707 1.7970 2.1675 2.5055 3.6658 11.9187 4.0130 2.5311 1.9214 5.3027 7.6690 4.0445 5.3304 1.6704 1.5999 2.9596 4.3886 1.5043 2.8225 1.3789 8.6592 2.6923 2.4016 1.2607 1.3599 1.3341 3.1609 1.2267 2.5249 1.7545 3.7548 1.6623 1.6038 1.5149 3.3323 1.7581 3.8831 3.2252 1.1777 1.0498 1.0758 2.4497 7.0211 6.3528 8.5182 9.6428 1.0329 1.0836 1.1041 1.0991 1.0898 1.0894 1.0938 1.0955 1.0802 1.0803 0.0016 0.0126 0.0093 0.0271 0.1004 0.0659 0.1016 0.0419 0.2386 0.1835 0.4899 0.7273 0.2950 0.5677 0.2426 0.3262 0.4014 0.6719 2.5574 0.9117 0.5978 0.5007 1.5480 2.3381 1.2877 1.8374 0.6543 0.6430 1.2560 2.0677 0.7983 1.5370 0.7559 4.9637 1.5937 1.6205 0.9194 1.0016 1.0534 2.5693 1.0059 2.1611 1.5290 3.3805 1.5994 1.6168 1.5443 3.4925 1.9346 4.4386 3.8436 1.4335 1.3339 1.3746 3.2604 10.4233 9.8702 14.2911 16.9014 5.3398 5.6961 6.0563 6.3378 6.2973 6.3002 6.4609 6.4917 8.1995 8.3026 0.9861 0.0974 1.2183 4.9488 3.8458 3.3311 3.0985 0.2919 0.1626 1.2642 4.0503 20.5915 1.9982 1.5808 76.9464 41.0592 15.6651 41.7672 14.6616 21.0491 67.7514 71.4557 16.2045 63.3228 5.3172 5.8275 26.0598 12.2470 28.7628 18.6614 1.8859 21.7615 0.4624 41.9586 7.4867 17.5795 0.2366 12.6248 2.0169 82.9565 71.9033 64.3563 60.6203 164.6720 54.5296 24.7396 19.3249 138.9130 10.8622 23.4924 2.9447 9.7738 14.0613 55.3563 103.9308 13.7679 71.6287 574.5810 387.1077 61.4313 15.9381 46.5385 27.1257 6.3520 8.3489 11.5388 3.9763 71.3485 46.4746 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.10 0.16 -0.01 -0.04 -0.10 0.01 0.01 -0.14 0.00 0.07 -0.03 0.02 -0.05 0.00 0.00 0.05 0.05 0.00 0.03 0.03 0.00 -0.04 0.08 -0.03 -0.07 -0.18 0.02 0.11 0.19 0.01 0.01 -0.07 -0.03 -0.09 -0.22 0.02 0.09 0.16 -0.01 -0.01 -0.05 0.01 0.04 0.08 0.00 0.10 0.11 -0.03 0.11 -0.06 -0.04 -0.12 -0.31 0.03 0.18 0.34 0.03 -0.10 -0.01 -0.05 -0.16 -0.37 0.03 0.14 0.29 -0.03 0.23 0.12 0.07 -0.05 0.25 0.00 0.01 0.01 -0.23 -0.14 0.07 -0.04 0.14 0.03 0.35 0.21 -0.08 0.04 -0.12 0.07 0.09 0.08 -0.03 -0.02 -0.14 0.02 -0.03 -0.13 -0.04 -0.08 -0.08 0.03 0.03 -0.07 -0.02 -0.09 -0.12 -0.08 0.18 0.07 -0.02 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