Gaussian 09 GINC-KIMIK2067 CBGUSER 000293124 EM64L-G09RevD.01 24-Apr-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 268.1381999999998 0 1 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17665.inp" -scrdir="/scratch/" chk=000293124.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 000293124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 16 14 14 12 12 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 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 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 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 18 18 18 19 20 9 16 16 7 8 7 8 14 15 10 19 21 18 22 23 12 13 16 15 24 14 25 17 17 26 27 28 29 20 30 1.4883 1.3694 1.2076 1.2161 1.2168 1.2164 1.2162 1.4861 1.4853 1.5341 1.4463 1.1204 1.5227 1.1096 1.11 1.4012 1.4024 1.4897 1.4044 1.1041 1.4038 1.1043 1.4015 1.4014 1.1048 1.098 1.0977 1.0969 1.2047 1.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 3 3 5 4 4 6 1 1 1 10 10 19 9 9 9 18 18 22 12 12 13 11 11 15 11 11 14 7 7 13 8 8 12 1 1 2 14 14 15 10 10 10 27 27 28 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 5 14 14 6 15 15 10 19 21 19 21 21 18 22 23 22 23 23 13 16 16 15 24 24 14 25 25 13 17 17 12 17 17 2 11 11 15 26 26 27 28 29 28 29 29 117.9027 126.0335 117.0106 116.9559 125.9554 116.9791 117.0655 102.6492 106.8001 107.9397 114.1913 112.8466 111.636 110.897 110.1039 109.0495 110.5767 110.6267 105.4406 120.7014 121.133 118.1649 119.0423 120.5418 120.4159 119.0393 120.5229 120.4378 119.3392 119.2215 121.4393 119.2686 119.2908 121.4406 123.0962 109.7706 127.1249 118.3368 120.8194 120.8438 111.7442 110.8936 112.1374 107.1148 107.5222 107.1658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 9 19 9 19 19 20 19 20 20 30 20 30 4 6 4 6 -1 -1 -2 -2 180.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2391 179.8872 179.7934 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 16 16 16 9 9 3 3 5 5 4 4 6 6 1 1 1 19 19 19 21 21 21 9 9 9 22 22 22 23 23 23 13 13 16 16 12 12 16 16 12 12 13 13 11 11 24 24 11 11 25 25 7 7 13 13 8 8 12 12 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 16 16 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 10 19 21 2 11 13 17 13 17 12 17 12 17 18 22 23 18 22 23 18 22 23 27 28 29 27 28 29 27 28 29 15 24 15 24 14 25 14 25 1 2 1 2 8 17 8 17 7 17 7 17 15 26 15 26 14 26 14 26 145.2626 -94.309 25.8616 -4.0616 176.9164 -0.3594 179.6605 179.6792 -0.3009 0.6393 -179.3716 -179.4144 0.5747 -167.9574 69.334 -45.9005 76.8564 -45.8522 -161.0867 -52.038 -174.7465 70.019 -58.8797 -178.3112 61.9302 63.5545 -55.877 -175.6356 179.9885 60.5571 -59.2016 -0.1758 179.8059 -179.8499 0.1318 0.1554 -179.7879 179.839 -0.1043 -4.5086 176.5191 175.8093 -3.1631 -179.8802 0.131 0.1381 -179.8507 179.9311 -0.0892 -0.1255 179.8542 -179.9759 0.0383 0.0444 -179.9414 179.9457 -0.0686 -0.0656 179.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8290 LenP2D= 26792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00277 0.00381 0.00553 0.00564 0.00854 0.01594 0.01636 0.01712 0.02038 0.02047 0.02052 0.02054 0.02065 0.02070 0.02101 0.02742 0.03583 0.03703 0.04807 0.05104 0.05521 0.05672 0.05912 0.06623 0.06833 0.08213 0.08373 0.09689 0.09704 0.11423 0.12135 0.15803 0.15851 0.15952 0.16001 0.16007 0.16030 0.18092 0.18281 0.21459 0.22113 0.23129 0.23549 0.23742 0.24147 0.24915 0.24997 0.25000 0.25001 0.25006 0.25026 0.25343 0.25778 0.27267 0.29172 0.30180 0.31392 0.31703 0.32637 0.32885 0.33184 0.33235 0.33250 0.33874 0.33941 0.33985 0.34061 0.34654 0.38537 0.41279 0.41720 0.42198 0.44767 0.45101 0.45250 0.45378 0.49999 0.62234 0.96716 0.97035 0.97151 0.99508 1.01967 RFO step: Lambda=-8.13422920D-10. 1 2 0.00118541 0.00000050 0.00000029 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.87101 2.62978 2.36644 2.43312 2.43436 2.43421 2.43370 2.82115 2.82052 2.91403 2.77812 2.09252 2.91720 2.08794 2.08960 2.67247 2.67323 2.83626 2.66142 2.06394 2.65931 2.06742 2.66003 2.65924 2.06537 2.08642 2.08609 2.08956 2.32799 2.03192 2.03942 2.17846 2.05269 2.05204 2.17741 2.05254 2.05324 1.84919 1.89155 1.86646 1.99550 1.94056 1.91446 1.95638 1.90078 1.87749 1.92554 1.92499 1.87625 2.10050 2.12651 2.05617 2.07079 2.11051 2.10188 2.07317 2.10031 2.10970 2.07705 2.06685 2.13928 2.07453 2.06752 2.14114 2.17658 1.94004 2.16653 2.04148 2.12031 2.12139 1.94113 1.92209 1.94653 1.88465 1.88629 1.88091 3.15521 3.13835 3.15195 3.13243 2.45845 -1.67571 0.38703 -0.04734 3.10347 -0.00048 3.14071 3.14156 -0.00043 0.00499 -3.13617 -3.13729 0.00474 -3.10205 1.04550 -0.98302 1.09924 -1.03639 -3.06492 -1.08034 3.06721 1.03869 -1.07118 3.12336 1.03592 1.05031 -1.03833 -3.12577 3.12050 1.03186 -1.05558 -0.00132 3.13746 -3.13938 -0.00059 0.00147 -3.13905 3.13967 -0.00085 -0.03962 3.11112 3.10542 -0.02702 -3.14079 0.00034 0.00360 -3.13845 3.14051 -0.00066 -0.00215 3.13986 -3.14146 0.00034 -0.00029 3.14152 3.14158 -0.00022 0.00045 -3.14136 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00139 -0.00142 -0.00141 0.00008 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00018 -0.00018 -0.00017 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00007 0.00007 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00018 -0.00018 -0.00017 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00005 0.00006 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00157 -0.00160 -0.00158 0.00007 0.00006 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00020 -0.00020 -0.00018 -0.00014 -0.00014 -0.00012 -0.00015 -0.00015 -0.00014 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00013 0.00012 0.00012 0.00010 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 2.87097 2.62979 2.36643 2.43312 2.43436 2.43422 2.43371 2.82113 2.82050 2.91406 2.77813 2.09252 2.91718 2.08794 2.08960 2.67246 2.67322 2.83630 2.66142 2.06394 2.65932 2.06742 2.66002 2.65924 2.06538 2.08642 2.08610 2.08956 2.32800 2.03192 2.03947 2.17846 2.05268 2.05204 2.17741 2.05254 2.05324 1.84926 1.89147 1.86647 1.99548 1.94053 1.91450 1.95638 1.90078 1.87749 1.92554 1.92500 1.87624 2.10052 2.12650 2.05616 2.07079 2.11050 2.10189 2.07317 2.10032 2.10970 2.07706 2.06686 2.13927 2.07454 2.06752 2.14112 2.17660 1.94002 2.16653 2.04150 2.12030 2.12138 1.94113 1.92210 1.94655 1.88464 1.88628 1.88090 3.15522 3.13835 3.15197 3.13243 2.45688 -1.67731 0.38545 -0.04727 3.10352 -0.00048 3.14071 3.14157 -0.00042 0.00503 -3.13613 -3.13725 0.00477 -3.10225 1.04530 -0.98321 1.09910 -1.03653 -3.06504 -1.08050 3.06705 1.03855 -1.07134 3.12321 1.03576 1.05015 -1.03849 -3.12594 3.12034 1.03170 -1.05575 -0.00132 3.13745 -3.13939 -0.00062 0.00147 -3.13906 3.13968 -0.00085 -0.03949 3.11124 3.10554 -0.02692 -3.14078 0.00035 0.00361 -3.13844 3.14052 -0.00065 -0.00214 3.13987 -3.14146 0.00034 -0.00029 3.14152 3.14158 -0.00023 0.00044 -3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.006060 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.722252e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 18 18 18 19 20 9 16 16 7 8 7 8 14 15 10 19 21 18 22 23 12 13 16 15 24 14 25 17 17 26 27 28 29 20 30 1.5193 1.3916 1.2523 1.2875 1.2882 1.2881 1.2879 1.4929 1.4926 1.542 1.4701 1.1073 1.5437 1.1049 1.1058 1.4142 1.4146 1.5009 1.4084 1.0922 1.4072 1.094 1.4076 1.4072 1.0929 1.1041 1.1039 1.1057 1.2319 1.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 3 3 5 4 4 6 1 1 1 10 10 19 9 9 9 18 18 22 12 12 13 11 11 15 11 11 14 7 7 13 8 8 12 1 1 2 14 14 15 10 10 10 27 27 28 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 5 14 14 6 15 15 10 19 21 19 21 21 18 22 23 22 23 23 13 16 16 15 24 24 14 25 25 13 17 17 12 17 17 2 11 11 15 26 26 27 28 29 28 29 29 116.85 124.8163 117.6103 117.5734 124.7565 117.6017 117.6418 105.951 108.3778 106.9402 114.3338 111.186 109.6903 112.0922 108.9069 107.5724 110.3253 110.2937 107.5014 120.35 121.8399 117.8098 118.6476 120.9235 120.4287 118.7842 120.3391 120.8767 119.0063 118.4219 122.5718 118.8617 118.4601 122.6781 124.7086 111.156 124.1332 116.9684 121.485 121.5467 111.2188 110.1274 111.5278 107.9823 108.0765 107.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 9 19 9 19 20 19 20 30 20 4 6 4 -1 -1 -2 180.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8143 180.5935 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 16 16 16 9 9 3 3 5 5 4 4 6 6 1 1 1 19 19 19 21 21 21 9 9 9 22 22 22 23 23 23 13 13 16 16 12 12 16 16 12 12 13 13 11 11 24 24 11 11 25 25 7 7 13 13 8 8 12 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 16 16 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 10 19 21 2 11 13 17 13 17 12 17 12 17 18 22 23 18 22 23 18 22 23 27 28 29 27 28 29 27 28 29 15 24 15 24 14 25 14 25 1 2 1 2 8 17 8 17 7 17 7 17 15 26 15 26 14 26 14 140.8591 -96.0109 22.1753 -2.7123 177.8155 -0.0277 179.9493 179.9982 -0.0248 0.2858 -179.689 -179.7536 0.2716 -177.7346 59.9026 -56.3232 62.9817 -59.381 -175.6068 -61.8991 175.7381 59.5123 -61.3742 178.9556 59.3541 60.1782 -59.492 -179.0935 178.7915 59.1213 -60.4802 -0.0757 179.7633 -179.8731 -0.0341 0.0844 -179.8543 179.8898 -0.0489 -2.2703 178.254 177.9274 -1.5484 -179.9539 0.0197 0.2062 -179.8201 179.9382 -0.0378 -0.1234 179.9006 -179.9926 0.0195 -0.0165 179.9956 179.9995 -0.0126 0.0257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267075 0.000000 6.312294 5.030608 0.000000 4.740505 6.289639 7.020401 0.000000 7.064037 6.404242 2.167655 6.228679 0.000000 6.156199 7.134401 6.231067 2.167354 4.859166 0.000000 6.096759 5.243755 1.216056 6.038011 1.216397 5.069822 0.000000 4.985014 6.133517 6.037936 1.216766 5.067041 1.216196 4.982262 0.000000 1.488332 2.743383 7.485182 6.012286 8.440505 7.583280 7.412699 6.391458 0.000000 2.359814 4.045878 8.523718 6.021930 9.286054 7.815604 8.336869 6.610354 1.534140 0.000000 2.339782 2.418545 4.130752 4.127304 4.725593 4.725388 3.777544 3.775466 3.739216 4.620113 0.000000 2.680671 3.651429 4.955823 2.727526 4.958593 3.571284 4.285437 2.493552 4.160171 4.705180 1.401226 0.000000 3.633821 2.894129 2.729856 4.954013 3.571341 4.959835 2.494738 4.284329 4.918696 5.894902 1.402390 2.436537 0.000000 4.756573 4.294750 2.308416 4.713947 2.308030 4.127146 1.486105 3.767934 6.144427 6.995355 2.418420 2.799336 1.403841 0.000000 4.084452 4.831592 4.714443 2.307863 4.124546 2.308446 3.768151 1.485253 5.563820 6.040029 2.417912 1.404373 2.799084 2.406719 0.000000 1.369381 1.207644 5.049142 5.098451 6.036403 6.066689 4.975331 5.011623 2.449055 3.572025 1.489729 2.518184 2.481576 3.771268 3.795469 0.000000 4.958547 5.111307 3.568233 3.568472 2.725223 2.727817 2.491203 2.491265 6.435006 7.078213 2.815733 2.447285 2.446885 1.401456 1.401365 4.305126 0.000000 3.734796 4.993831 9.742226 7.503494 10.664009 9.329852 9.664884 8.126140 2.517688 1.522718 6.004606 6.206611 7.204078 8.380882 7.551902 4.803164 8.553164 0.000000 2.356129 3.402895 8.036663 6.382528 8.966700 7.993449 7.959393 6.813736 1.446327 2.502791 4.368653 4.709080 5.517846 6.703203 6.063736 3.181456 6.955710 3.168501 0.000000 3.394653 4.258930 8.653919 6.911237 9.550365 8.509916 8.574928 7.367033 2.651016 3.566659 5.150172 5.424480 6.231998 7.354997 6.693698 4.091945 7.574905 4.040072 1.204691 0.000000 2.120751 2.331600 7.301558 6.839197 8.507869 8.239493 7.403229 7.083974 1.120370 2.223403 3.984238 4.709223 4.942671 6.273423 6.093829 2.530044 6.781159 2.755765 2.131201 3.235564 0.000000 2.674063 4.711596 8.924422 5.489187 9.468670 7.444258 8.604761 6.238384 2.180577 1.109565 4.851531 4.635332 6.217342 7.188117 5.891844 4.029059 7.070957 2.176564 2.683732 3.527792 3.133562 0.000000 2.455173 4.073196 8.174927 5.728282 8.866544 7.424678 7.954052 6.257058 2.167311 1.109986 4.387567 4.433382 5.606998 6.633051 5.688619 3.519809 6.688630 2.177516 3.414092 4.544502 2.619548 1.766070 0.000000 2.331022 3.958300 6.038802 2.427113 6.039942 3.915996 5.389486 2.711327 3.686890 3.989976 2.180523 1.104058 3.438688 3.903382 2.182011 2.751676 3.445575 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0.81383 0.75534 0.46773 0.90751 0.92636 0.79672 -0.07726 -0.28777 0.22822 1.17438 0.81386 0.75564 0.62632 0.95276 0.94735 0.71079 0.13406 0.17784 0.17814 1.17438 0.81389 0.75526 0.61953 0.91478 0.98405 0.71297 0.15525 0.19645 0.18006 1.17436 0.81388 0.76725 0.36407 0.86194 0.88546 0.84208 -0.14390 -0.19322 0.22434 1.17436 0.81387 0.76652 0.36329 0.95422 0.79545 0.84026 -0.29662 -0.04884 0.22886 1.17447 0.81383 0.80458 0.17224 0.89999 0.85308 0.75473 0.06975 0.09739 0.14933 1.17436 0.81393 0.75457 0.61715 0.98088 0.91634 0.72355 0.17631 0.16852 0.18072 1.17420 0.81437 0.72442 0.68089 0.87242 0.92684 0.92882 0.13393 0.22239 0.22448 1.17450 0.81387 0.75996 0.21495 0.83025 0.80341 0.94459 0.15234 0.13828 -0.09135 1.17451 0.81398 0.74544 0.54303 0.79000 0.80741 0.98321 0.21746 0.24503 0.17640 0.49848 0.24210 0.50986 0.26060 0.50926 0.26639 0.49504 0.17702 0.49539 0.18219 0.49201 0.17500 0.51221 0.25220 0.51262 0.25663 0.51351 0.26833 0.51637 0.18669 4.8830 0.4970 -0.3582 4.9212 -119.0557 -139.2573 -105.5751 0.7874 -0.1692 -3.6218 2.2403 -17.9613 15.7210 0.7874 -0.1692 -3.6218 120.6398 -22.1824 32.0444 30.1549 28.6583 8.9214 8.8034 -2.8341 -2.1091 4.4084 -7101.5814 -2418.2427 -444.3736 -157.4746 40.8168 1.2894 -111.6382 134.9665 -68.6693 -1695.0061 -1055.4693 -420.9003 -67.2026 -4.9281 -25.5451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342939 0.000000 6.394923 4.988797 0.000000 4.828719 6.387411 7.159938 0.000000 7.195501 6.448480 2.282746 6.332682 0.000000 6.310292 7.240575 6.334044 2.282464 4.874520 0.000000 6.156549 5.210246 1.287549 6.111095 1.288129 5.095391 0.000000 5.066677 6.182726 6.110787 1.288206 5.093509 1.287859 4.983979 0.000000 1.519272 2.810392 7.545630 6.158735 8.577643 7.787726 7.470940 6.526142 0.000000 2.444123 4.109452 8.644403 6.293715 9.503007 8.150491 8.466805 6.874382 1.542041 0.000000 2.386818 2.435177 4.187441 4.184317 4.809017 4.808170 3.793203 3.791011 3.801337 4.746309 0.000000 2.751331 3.702368 5.027122 2.770748 5.027818 3.648198 4.299707 2.498100 4.267294 4.905923 1.414209 0.000000 3.686146 2.871728 2.773446 5.023947 3.648335 5.026551 2.499299 4.296774 4.971690 6.007859 1.414611 2.454138 0.000000 4.815016 4.277325 2.380794 4.780229 2.380815 4.168226 1.492889 3.766732 6.210731 7.139221 2.428695 2.806818 1.407245 0.000000 4.159355 4.861607 4.780056 2.380937 4.166314 2.381149 3.766647 1.492552 5.675651 6.262080 2.427593 1.408361 2.804223 2.399636 0.000000 1.391622 1.252267 5.090863 5.161978 6.128344 6.169587 4.995179 5.046060 2.480852 3.634341 1.500886 2.547971 2.496971 3.788919 3.821830 0.000000 5.046088 5.134182 3.643405 3.643628 2.760793 2.762330 2.492093 2.491941 6.545481 7.287226 2.846704 2.470588 2.468720 1.407626 1.407210 4.346958 0.000000 3.848096 5.122784 9.911851 7.776709 10.929088 9.683251 9.844271 8.404529 2.559596 1.543716 6.171429 6.428372 7.366114 8.568957 7.796553 4.919415 8.795966 0.000000 2.424418 3.509731 8.135257 6.604471 9.156677 8.274796 8.066738 7.025828 1.470119 2.531279 4.489700 4.885789 5.621599 6.825056 6.247014 3.266448 7.130790 3.089277 0.000000 3.500738 4.406950 8.804089 7.205353 9.802996 8.868071 8.742424 7.655176 2.701949 3.616228 5.330428 5.666258 6.393799 7.540204 6.948324 4.227279 7.819091 3.909358 1.231922 0.000000 2.124780 2.343555 7.289534 6.937100 8.578301 8.378083 7.395386 7.156143 1.107314 2.199595 3.990424 4.758424 4.934928 6.275386 6.140987 2.516131 6.825144 2.843466 2.117635 3.245055 0.000000 2.658239 4.737049 8.988300 5.675599 9.608695 7.699299 8.662810 6.421890 2.168603 1.104891 4.892171 4.742587 6.255686 7.253383 6.028510 4.018582 7.196187 2.188322 2.782049 3.686946 3.098740 0.000000 2.607115 4.091416 8.339704 6.179368 9.168637 7.921878 8.154885 6.684962 2.151792 1.105766 4.589853 4.760092 5.778987 6.862566 6.049706 3.604593 7.016922 2.188574 3.446738 4.610175 2.500665 1.782789 0.000000 2.414344 4.036976 6.098686 2.439943 6.093497 3.983891 5.391804 2.706750 3.829015 4.239701 2.186406 1.092190 3.448631 3.898921 2.175879 2.787845 3.453444 5.765994 4.405408 5.181644 4.531399 3.887963 4.186044 0.000000 4.055315 2.556766 2.452657 6.095350 3.994357 6.096155 2.717454 5.390797 5.110309 6.262020 2.182087 3.446383 1.094034 2.181156 3.898245 2.694850 3.456922 7.487685 5.747062 6.505161 4.843890 6.675124 6.039919 4.356088 0.000000 6.112124 6.205563 3.992926 3.994742 2.444235 2.447585 2.715847 2.717113 7.619099 8.315572 3.939651 3.462025 3.460007 2.186995 2.187263 5.439836 1.092947 9.836499 8.181612 8.832366 7.915766 8.172193 8.022330 4.356185 4.360676 0.000000 4.217298 5.503695 10.369883 8.106351 11.393179 10.067200 10.304377 8.779412 2.838786 2.199047 6.591962 6.826858 7.806044 9.017342 8.204298 5.318533 9.231192 1.104085 2.801228 3.300798 3.232985 2.547075 3.111837 6.125118 7.924726 10.273997 0.000000 4.627094 6.052772 10.704591 8.086216 11.614800 10.072362 10.575708 8.810143 3.513550 2.185062 6.905338 7.021286 8.133328 9.270708 8.335233 5.759617 9.398017 1.103913 4.094466 4.865839 3.842397 2.526144 2.523738 6.281035 8.319576 10.403410 1.786107 0.000000 4.189077 4.958762 9.814186 8.473818 11.027513 10.244841 9.883561 8.980032 2.828303 2.204196 6.374169 6.844060 7.431868 8.709196 8.225189 5.015256 9.096572 1.105747 3.464420 4.309513 2.664007 3.115578 2.554453 6.324437 7.398626 10.159885 1.788658 1.785025 0.000000 4.504175 5.296517 9.474068 7.850023 10.447527 9.484098 9.418622 8.313055 3.777176 4.626525 6.168391 6.460341 7.168268 8.259199 7.667117 5.157179 8.516081 4.776575 2.307146 1.075245 4.275424 4.606176 5.651468 5.983726 7.267751 9.490458 4.010222 5.678904 5.178973 0.000000 0.4780516 0.1703754 0.1354585 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= 210 211 211 211 211 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8215 LenP2D= 26466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.02907274097 -1022.10353109009 -0.074458349122 -1016.86904153702 5.234489553069 -1022.19103587972 -5.321994342699 -1022.40550226748 -0.214466387757 -1022.40665444186 -0.001152174380 -1022.51457275910 -0.107918317244 -1022.57628161446 -0.061708855354 -1022.60247410973 -0.026192495269 -1022.61631923564 -0.013845125910 -1022.61729350578 -0.000974270144 -1022.61738144660 -0.000087940821 -1022.61738681052 -0.000005363924 -1022.61739787631 -0.000011065785 -1022.61733072215 0.000067154162 -1022.61732788185 0.000002840299 -1022.61733134290 -0.000003461048 -1022.61733136796 -0.000000025069 -1022.61733139280 -0.000000024837 -1022.61733142759 -0.000000034786 -1022.61733143013 -0.000000002547 -1022.61733143040 -0.000000000262 -1022.61733143040 -0.000000000005 -1022.61733143042 -0.000000000015 -1022.61733143 24 1.019649002877e+03 -5.315098171963e+03 1.811372385638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92110667e+00 1.95543454e-01 -1.40910803e-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 29 30 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003267371 0.016374876 0.001357714 0.009801944 -0.068752047 -0.004781426 0.022272733 -0.095338406 -0.013036292 0.078850604 0.058520388 0.004988891 -0.090951781 0.038267579 0.007035900 -0.094576236 0.028669802 0.006241009 0.055066312 0.046796809 0.004929957 0.012208098 -0.070514755 -0.009054347 -0.005587502 0.001552547 -0.014227296 0.001421105 0.005753132 -0.004426770 0.000703916 -0.004780127 -0.000218654 0.005867135 0.016039970 0.001612210 -0.004482757 -0.014146972 -0.001695490 0.014159589 0.008283075 0.000886890 0.005391992 -0.016229027 -0.001973012 -0.014788013 0.048897763 0.003540077 -0.016155644 0.005966885 0.001028484 0.008731688 0.002767576 -0.002164407 -0.005924130 -0.003902611 -0.036167169 0.006808118 -0.000163083 0.019696538 0.000962383 0.007717799 0.003038325 -0.000071330 -0.003899763 0.001118111 0.000987081 -0.004125839 0.001853577 -0.006353785 -0.004981269 -0.000496958 -0.000635370 0.006246264 0.000810793 0.006577940 -0.002438759 -0.000453774 0.002239961 -0.000508395 0.004257963 0.001654832 0.003455838 -0.002320659 -0.000761844 -0.005005440 -0.003150929 0.009850332 -0.000523810 0.031770743 0.095338406 0.026296951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.65258565545 -1022.65259446883 -0.000008813384 -1022.65259423567 0.000000233159 -1022.65259449746 -0.000000261783 -1022.65259450128 -0.000000003821 -1022.65259451241 -0.000000011132 -1022.65259451426 -0.000000001850 -1022.65259451434 -0.000000000075 -1022.65259451435 -0.000000000017 -1022.65259451437 -0.000000000015 -1022.65259451 10 1.018132643845e+03 -5.261191556423e+03 1.785515892819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13243 0.85922 0.95077 0.92087 0.98313 1.16945 1.25195 0.20159 0.35216 0.47251 1.13255 0.85913 0.97756 0.86243 1.29708 1.05944 1.01431 0.42990 0.22460 0.37195 1.13278 0.85879 0.99444 0.93021 1.34639 0.90732 1.02721 0.42926 0.19564 0.35836 1.13278 0.85879 0.99403 0.92970 1.06378 1.18112 1.03688 0.27994 0.34284 0.36428 1.13278 0.85879 0.99407 0.93121 0.94475 1.30201 1.03454 0.21396 0.40737 0.36250 1.13278 0.85879 0.99411 0.93113 0.90964 1.33687 1.03471 0.19556 0.42548 0.36235 1.15966 0.83046 0.89492 0.64562 0.97677 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-0.09046 1.17456 0.81405 0.74439 0.57681 0.78868 0.80023 0.95126 0.22235 0.24899 0.16241 0.50365 0.23453 0.51108 0.26178 0.51154 0.26809 0.49947 0.16904 0.49796 0.17111 0.49510 0.16354 0.50912 0.25394 0.50972 0.26227 0.50980 0.27563 0.49723 0.21661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.294095 -0.228944 -0.180405 -0.184141 -0.181976 -0.181419 0.023392 0.021402 -0.082609 -0.393990 0.288078 -0.466675 -0.483408 0.432503 0.438086 0.209302 -0.487503 -0.684692 0.242022 -0.483724 0.261821 0.227140 0.220366 0.331489 0.330932 0.341357 0.236946 0.228013 0.214567 0.286164 0.00000 2.15789358e+00 1.89995471e-01 -1.62033188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4848 0.4829 -0.4118 5.5214 -118.6611 -141.5387 -106.1119 0.5269 0.2378 -4.3862 3.4428 -19.4348 15.9920 0.5269 0.2378 -4.3862 154.3896 -28.5579 31.8135 41.3636 28.9582 10.6467 16.5425 -4.9583 -2.3657 3.2503 -7424.4862 -2496.5138 -438.4990 -153.2642 83.2315 32.1203 -125.3469 155.9887 -82.1633 -1796.3713 -1089.4857 -431.9658 -83.2933 6.4180 -23.2000 0 -1022.6525945 5.339E-9 4.067E-6 2.5596425,-14.4492756,11.8896331,0.3917322,0.1768128,-3.2610004 C01 [X(C12H10N2O6)] 2.1578936 0.1899955 -0.1620332 @ 0.000007879 0.000000372 0.000003827 -0.000002918 0.000009369 0.000002893 0.000001466 -0.000001288 0.000000973 0.000001093 0.000001051 -0.000004522 -0.000000924 0.000001845 -0.000001014 -0.000003100 0.000001605 -0.000004509 0.000001987 0.000003093 0.000001633 0.000002360 -0.000002681 -0.000004862 -0.000013313 -0.000001403 -0.000002321 0.000008719 0.000000428 -0.000000372 -0.000010361 0.000007329 0.000002235 0.000001652 -0.000000980 -0.000003061 0.000003585 -0.000001593 0.000001453 -0.000007350 -0.000000676 -0.000000621 -0.000004754 0.000003999 -0.000002174 0.000009867 -0.000016972 -0.000003009 0.000006590 -0.000001902 -0.000002723 -0.000007653 -0.000000343 0.000003088 0.000001184 0.000001844 0.000003586 -0.000000993 0.000002905 0.000001499 0.000000913 -0.000001397 0.000002269 0.000000336 -0.000000602 -0.000000347 -0.000000734 -0.000001127 0.000000519 0.000000569 -0.000000301 -0.000001444 0.000000287 -0.000000170 0.000001271 -0.000001256 0.000001238 -0.000002499 0.000001021 -0.000000384 0.000001566 0.000002138 -0.000002967 0.000000105 0.000002482 -0.000003078 0.000003077 -0.000000774 0.000002785 0.000003484 268.1381999999998 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000293124 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1381999999998 0 1 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29725.inp" -scrdir="/scratch/" chk=000293124-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 000293124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 16 14 14 12 12 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 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 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 0 0 0 2 2 0 0 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 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| 0.000059 0.000020 0.111214 0.026969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.8904250513 220 520 220 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342938 0.000000 6.394923 4.988797 0.000000 4.828719 6.387411 7.159937 0.000000 7.195501 6.448480 2.282745 6.332682 0.000000 6.310292 7.240576 6.334044 2.282465 4.874520 0.000000 6.156549 5.210246 1.287549 6.111095 1.288129 5.095391 0.000000 5.066677 6.182726 6.110786 1.288206 5.093509 1.287859 4.983979 0.000000 1.519272 2.810392 7.545630 6.158735 8.577643 7.787727 7.470940 6.526142 0.000000 2.444122 4.109452 8.644402 6.293715 9.503006 8.150491 8.466804 6.874382 1.542040 0.000000 2.386819 2.435178 4.187440 4.184317 4.809017 4.808171 3.793203 3.791010 3.801338 4.746309 0.000000 2.751331 3.702368 5.027122 2.770748 5.027819 3.648198 4.299707 2.498100 4.267294 4.905923 1.414209 0.000000 3.686145 2.871727 2.773446 5.023946 3.648336 5.026551 2.499299 4.296774 4.971690 6.007859 1.414610 2.454138 0.000000 4.815016 4.277325 2.380793 4.780229 2.380815 4.168226 1.492889 3.766732 6.210731 7.139221 2.428694 2.806818 1.407246 0.000000 4.159356 4.861607 4.780055 2.380938 4.166314 2.381149 3.766647 1.492552 5.675651 6.262080 2.427593 1.408361 2.804223 2.399636 0.000000 1.391621 1.252268 5.090863 5.161978 6.128345 6.169587 4.995179 5.046060 2.480852 3.634340 1.500886 2.547971 2.496971 3.788920 3.821830 0.000000 5.046088 5.134182 3.643404 3.643628 2.760793 2.762331 2.492092 2.491941 6.545481 7.287225 2.846704 2.470588 2.468720 1.407626 1.407210 4.346957 0.000000 3.848096 5.122784 9.911851 7.776710 10.929089 9.683252 9.844271 8.404529 2.559597 1.543717 6.171430 6.428372 7.366114 8.568957 7.796554 4.919415 8.795966 0.000000 2.424418 3.509731 8.135257 6.604471 9.156677 8.274796 8.066738 7.025827 1.470120 2.531279 4.489700 4.885789 5.621598 6.825055 6.247014 3.266448 7.130789 3.089278 0.000000 3.500737 4.406950 8.804088 7.205353 9.802996 8.868072 8.742424 7.655176 2.701949 3.616228 5.330428 5.666258 6.393798 7.540203 6.948325 4.227279 7.819091 3.909358 1.231921 0.000000 2.124780 2.343555 7.289534 6.937100 8.578301 8.378083 7.395386 7.156142 1.107314 2.199595 3.990424 4.758424 4.934927 6.275386 6.140987 2.516130 6.825143 2.843467 2.117636 3.245055 0.000000 2.658239 4.737049 8.988299 5.675599 9.608695 7.699299 8.662809 6.421890 2.168603 1.104892 4.892171 4.742586 6.255685 7.253383 6.028510 4.018582 7.196186 2.188322 2.782049 3.686946 3.098740 0.000000 2.607116 4.091416 8.339704 6.179368 9.168637 7.921879 8.154885 6.684963 2.151792 1.105766 4.589854 4.760092 5.778986 6.862567 6.049707 3.604593 7.016922 2.188574 3.446738 4.610175 2.500665 1.782790 0.000000 2.414344 4.036977 6.098687 2.439943 6.093498 3.983891 5.391804 2.706750 3.829016 4.239700 2.186407 1.092191 3.448631 3.898922 2.175880 2.787845 3.453445 5.765994 4.405408 5.181644 4.531399 3.887962 4.186044 0.000000 4.055314 2.556765 2.452657 6.095350 3.994357 6.096156 2.717454 5.390797 5.110308 6.262019 2.182087 3.446382 1.094033 2.181156 3.898244 2.694850 3.456922 7.487685 5.747061 6.505161 4.843889 6.675123 6.039919 4.356088 0.000000 6.112124 6.205564 3.992926 3.994742 2.444235 2.447585 2.715847 2.717112 7.619099 8.315572 3.939651 3.462024 3.460007 2.186994 2.187263 5.439836 1.092947 9.836499 8.181612 8.832365 7.915765 8.172192 8.022330 4.356185 4.360676 0.000000 4.217298 5.503694 10.369883 8.106351 11.393179 10.067200 10.304377 8.779412 2.838785 2.199047 6.591962 6.826857 7.806043 9.017342 8.204298 5.318532 9.231192 1.104084 2.801228 3.300797 3.232985 2.547075 3.111837 6.125117 7.924725 10.273996 0.000000 4.627093 6.052771 10.704591 8.086216 11.614800 10.072362 10.575707 8.810143 3.513550 2.185062 6.905339 7.021286 8.133328 9.270708 8.335232 5.759617 9.398017 1.103913 4.094467 4.865839 3.842397 2.526144 2.523738 6.281035 8.319575 10.403409 1.786107 0.000000 4.189077 4.958762 9.814186 8.473818 11.027514 10.244841 9.883561 8.980032 2.828302 2.204196 6.374170 6.844059 7.431868 8.709197 8.225189 5.015256 9.096572 1.105747 3.464421 4.309513 2.664007 3.115579 2.554453 6.324437 7.398625 10.159885 1.788658 1.785025 0.000000 4.504175 5.296517 9.474068 7.850023 10.447528 9.484099 9.418623 8.313056 3.777176 4.626525 6.168391 6.460341 7.168268 8.259199 7.667118 5.157179 8.516081 4.776575 2.307146 1.075245 4.275424 4.606177 5.651468 5.983726 7.267751 9.490459 4.010222 5.678905 5.178973 0.000000 C12H10N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:20,18,19,10,12,13,17,11,15,14,9,16,8,7,2,4,6,3,5,1/E:(5,6)(9,10)(13,14)(16,17,18,19)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1O1NNCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s9;;s11;s11;s7s13;s8s12;s1s2s11;s14s15;s10;s9;s19;s9;s10;s10;s12;s13;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4780516 0.1703754 0.1354585 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= 9870 NPrTT= 51810 LenC2= 8215 LenP2D= 26466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.01942298058 -1022.09771830614 -0.078295325560 -1016.52275540235 5.574962903788 -1022.13123939548 -5.608483993133 -1022.38001544997 -0.248776054488 -1022.42359780431 -0.043582354339 -1022.40183849309 0.021759311213 -1022.63267287406 -0.230834380970 -1022.64330578026 -0.010632906198 -1022.65205025706 -0.008744476802 -1022.65265352844 -0.000603271376 -1022.65269425320 -0.000040724762 -1022.65272210039 -0.000027847191 -1022.65273404663 -0.000011946235 -1022.65262399165 0.000110054981 -1022.65262146315 0.000002528491 -1022.65262447437 -0.000003011218 -1022.65262436932 0.000000105053 -1022.65262448496 -0.000000115641 -1022.65262454409 -0.000000059126 -1022.65262454717 -0.000000003082 -1022.65262454746 -0.000000000293 -1022.65262454752 -0.000000000054 -1022.65262454756 -0.000000000044 -1022.65262455 24 1.018132447061e+03 -5.261191061259e+03 1.785515564599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906155. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.82D+02 9.99D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.40D+03 9.74D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 2.08D+00 1.30D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.81D-03 5.07D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 4.09D-07 1.00D-04. 24 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 3.60D-11 7.81D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 1.21D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.123 3.635 181.820 8.427 1.772 105.233 469.368 -15.046 426.185 18.716 11.051 182.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1854.600S 2018-04-24T06:28:02.000+02:00 -18.84012 -18.82904 -18.82903 -18.82817 -18.82802 -18.79573 -14.23999 -14.23906 -10.06739 -10.01609 -10.01591 -10.00984 -9.98710 -9.98424 -9.97990 -9.97947 -9.93882 -9.93307 -9.92692 -9.90524 -1.13964 -1.13876 -1.04123 -0.98502 -0.98420 -0.96620 -0.86852 -0.79458 -0.78334 -0.76088 -0.70102 -0.69068 -0.68024 -0.66788 -0.62778 -0.57288 -0.56191 -0.55066 -0.53332 -0.50585 -0.50208 -0.49989 -0.49792 -0.49492 -0.48841 -0.48163 -0.46623 -0.46522 -0.45175 -0.43851 -0.42858 -0.41527 -0.39820 -0.39474 -0.38898 -0.38241 -0.35386 -0.34659 -0.33390 -0.31924 -0.30426 -0.30164 -0.29528 -0.29407 -0.29145 -0.28718 -0.28122 -0.27235 -0.26695 -0.26527 -0.26387 -0.26150 -0.16927 -0.16521 -0.12913 -0.07537 -0.04831 -0.03516 -0.01667 0.01415 0.04881 0.05696 0.06243 0.07110 0.08132 0.09970 0.10292 0.10443 0.10810 0.11962 0.12100 0.12918 0.13082 0.13454 0.14435 0.15581 0.15886 0.16639 0.16949 0.18023 0.18520 0.20225 0.20371 0.21020 0.21288 0.22171 0.23082 0.24081 0.24721 0.25146 0.25971 0.26428 0.26581 0.27385 0.27747 0.28116 0.28519 0.28934 0.30187 0.30956 0.32750 0.32847 0.34041 0.34945 0.35148 0.35729 0.37457 0.38378 0.38989 0.39961 0.40144 0.42248 0.43456 0.44487 0.45191 0.46330 0.48636 0.49639 0.49845 0.50964 0.51278 0.52533 0.52989 0.53414 0.54503 0.55113 0.55774 0.56823 0.57550 0.60968 0.61739 0.63486 0.63936 0.64704 0.65853 0.66600 0.69447 0.71390 0.72810 0.73549 0.74783 0.76880 0.78777 0.79443 0.81974 0.82383 0.84040 0.84869 0.86805 0.89624 0.92045 0.93067 0.95729 0.96470 0.97208 0.99140 0.99825 1.00442 1.02915 1.06403 1.07118 1.08226 1.08677 1.10092 1.13175 1.19634 1.21553 1.24958 1.26997 1.30398 1.30986 1.32646 1.37409 1.40167 1.52306 1.53912 1.64026 1.71175 1.74249 1.75285 22.20180 22.35551 22.45920 22.50561 22.53122 22.55423 22.58685 22.62338 22.62913 22.63822 22.72014 22.73606 31.30153 31.32963 41.41910 41.42446 41.48159 41.52137 41.52650 41.54057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.294039 -0.228902 -0.180403 -0.184137 -0.181966 -0.181416 0.023425 0.021409 -0.082677 -0.394009 0.288140 -0.466824 -0.483243 0.432405 0.438030 0.209175 -0.487482 -0.684742 0.241951 -0.483643 0.261883 0.227150 0.220393 0.331530 0.330902 0.341366 0.236963 0.228021 0.214579 0.286161 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 18 19 20 O O O O O O N N C C C C C C C C C C C C -0.294039 -0.228902 -0.180403 -0.184137 -0.181966 -0.181416 0.023425 0.021409 0.179206 0.053534 0.288140 -0.135293 -0.152342 0.432405 0.438030 0.209175 -0.146117 -0.005179 0.241951 -0.197482 0.00000 2.16297867e+00 1.45243789e-01 -1.40607127e-01 2.33123258e+02 3.63548465e+00 1.81820488e+02 8.42717098e+00 1.77225627e+00 1.05232896e+02 -6.8549 -0.0006 -0.0004 0.0004 3.1132 4.3907 11.4957 33.4173 47.6261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2221 33.3982 47.6232 50.3318 51.8446 52.8064 96.4399 112.5164 133.2427 144.1198 163.7790 192.1860 198.0887 220.9331 239.7093 253.6795 286.1410 309.9332 332.7071 352.2276 397.1926 456.5620 465.7470 481.9409 503.3622 521.8009 555.6717 606.4225 636.1794 640.1779 681.1686 683.7007 686.3893 698.1372 724.6048 740.3916 745.4520 775.2997 840.8566 864.2153 868.3500 909.8120 954.4849 976.2089 979.9565 987.4748 990.8813 1052.4338 1069.1733 1086.7624 1101.7474 1117.2310 1141.4534 1205.6731 1207.6129 1233.6032 1242.5541 1252.3183 1279.4719 1327.5376 1334.4656 1380.5715 1384.0331 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