Gaussian 09 GINC-KIMIK2069 CBGUSER 000146688 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26529.inp" -scrdir="/scratch/" chk=000146688.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 13 13 13 4 12 8 12 8 19 6 7 8 9 14 10 15 11 16 11 17 18 13 20 21 22 1.4074 1.3645 1.2446 1.2238 1.388 1.014 1.395 1.395 1.4541 1.3949 1.0869 1.3949 1.0862 1.3948 1.0862 1.3949 1.0861 1.0861 1.4987 1.093 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 8 6 6 7 5 5 9 5 5 10 2 2 4 6 6 11 7 7 11 9 9 10 1 1 3 12 12 12 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 8 19 19 7 8 8 9 14 14 10 15 15 4 5 5 11 16 16 11 17 17 10 18 18 3 13 13 20 21 22 21 22 22 112.1943 116.3105 117.1555 126.4901 119.9951 119.9947 120.0102 120.0051 121.1447 118.8496 119.996 122.2412 117.7447 122.2168 120.7908 116.9866 119.9968 120.0199 119.9833 120.0002 120.0337 119.9652 120.0069 119.9984 119.9947 126.4923 109.4747 124.0329 109.8368 109.8348 109.3587 110.6589 108.5426 108.5748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 1 1 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 3 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 4 4 12 12 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 19 3 13 2 5 2 5 9 14 9 14 10 15 10 15 2 4 2 4 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 20 21 22 20 21 22 179.9958 2.2472 -0.0854 179.9955 -0.871 -179.9999 176.6372 -2.4918 0.0094 179.7363 179.9914 -0.2817 -0.0028 178.4119 -179.9849 -1.5701 -26.1129 153.0292 153.8691 -26.9888 -0.011 179.9508 -179.7442 0.2176 -0.002 179.6387 -178.4871 1.1536 0.0062 -179.9177 -179.9556 0.1205 0.0003 179.9242 -179.6406 0.2833 -60.7699 61.1571 -179.7873 119.3086 -118.7644 0.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4223 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.43D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00206 0.00422 0.01237 0.01917 0.01995 0.02136 0.02153 0.02157 0.02158 0.02160 0.02169 0.02170 0.02300 0.03650 0.04357 0.04566 0.05614 0.06557 0.09900 0.14852 0.15088 0.15931 0.15993 0.15998 0.16136 0.16398 0.16738 0.17999 0.20286 0.21865 0.22003 0.22725 0.23242 0.23962 0.25388 0.26606 0.28755 0.32902 0.33526 0.34056 0.34394 0.34801 0.35191 0.35261 0.35267 0.35328 0.36751 0.38344 0.41456 0.42272 0.42612 0.43770 0.45334 0.46345 0.46849 0.50636 0.52836 0.74266 0.80751 RFO step: Lambda=-1.02274698D-08. 1 2 0.00032072 0.00000012 0.00000027 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.73088 2.68326 2.38429 2.36384 2.63638 1.94472 2.68024 2.68353 2.85011 2.66448 2.06914 2.66850 2.07153 2.67472 2.06984 2.67240 2.06996 2.07036 2.84326 2.08597 2.07761 2.08542 1.94817 2.04111 1.96709 2.22521 2.08675 2.04219 2.15398 2.09818 2.06554 2.11942 2.09541 2.10590 2.08100 2.15745 2.15634 1.96938 2.09643 2.09174 2.09502 2.09727 2.09073 2.09513 2.09213 2.09638 2.09462 2.11999 1.91516 2.24804 1.90918 1.94106 1.90798 1.91321 1.87662 1.91463 2.89423 0.06073 -0.01923 3.11857 0.01085 -3.13373 2.79211 -0.35246 0.02023 -3.11164 3.13758 0.00571 -0.01853 3.07782 -3.13425 -0.03790 -0.40233 2.74224 2.71400 -0.42461 -0.00649 3.13814 3.12507 -0.01348 0.00312 3.13230 -3.09387 0.03530 -0.00904 -3.13886 3.12951 -0.00031 0.01071 3.14054 -3.11843 0.01140 -2.09347 0.02234 2.13912 1.04397 -3.12341 -1.00662 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00016 0.00002 0.00015 -0.00013 0.00017 0.00010 -0.00003 0.00008 0.00005 -0.00028 -0.00030 0.00006 0.00004 0.00000 -0.00002 -0.00007 -0.00009 0.00000 -0.00003 0.00022 0.00024 0.00016 0.00018 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00006 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00157 0.00136 0.00155 0.00142 0.00122 0.00141 0.00002 0.00004 -0.00003 -0.00005 -0.00002 0.00000 -0.00005 0.00002 0.00006 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00011 0.00007 -0.00012 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00007 -0.00009 0.00008 0.00012 -0.00020 -0.00016 0.00003 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00013 -0.00017 -0.00013 -0.00017 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00055 -0.00052 -0.00054 -0.00050 -0.00048 -0.00049 0.00005 0.00006 0.00000 -0.00006 -0.00003 0.00001 -0.00006 0.00004 0.00008 0.00002 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00008 0.00003 -0.00015 0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00006 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00012 0.00000 0.00015 -0.00006 0.00008 0.00019 0.00009 -0.00013 -0.00011 -0.00025 -0.00023 0.00005 0.00003 -0.00001 -0.00003 -0.00004 -0.00010 0.00002 -0.00004 0.00009 0.00007 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00008 0.00008 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00102 0.00084 0.00102 0.00092 0.00074 0.00092 2.73093 2.68332 2.38429 2.36379 2.63635 1.94472 2.68017 2.68357 2.85018 2.66450 2.06914 2.66845 2.07153 2.67468 2.06984 2.67242 2.06995 2.07036 2.84328 2.08599 2.07761 2.08539 1.94814 2.04119 1.96712 2.22506 2.08677 2.04221 2.15394 2.09817 2.06557 2.11940 2.09539 2.10585 2.08107 2.15750 2.15630 1.96938 2.09643 2.09174 2.09502 2.09726 2.09075 2.09511 2.09214 2.09639 2.09459 2.12000 1.91514 2.24803 1.90916 1.94103 1.90800 1.91309 1.87662 1.91478 2.89417 0.06081 -0.01905 3.11866 0.01072 -3.13384 2.79187 -0.35269 0.02028 -3.11162 3.13757 0.00568 -0.01857 3.07772 -3.13423 -0.03794 -0.40224 2.74231 2.71403 -0.42460 -0.00653 3.13811 3.12506 -0.01348 0.00315 3.13232 -3.09379 0.03539 -0.00902 -3.13882 3.12952 -0.00029 0.01070 3.14052 -3.11845 0.01137 -2.09245 0.02318 2.14014 1.04489 -3.12267 -1.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001681 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407045e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 13 13 13 4 12 8 12 8 19 6 7 8 9 14 10 15 11 16 11 17 18 13 20 21 22 1.4451 1.4199 1.2617 1.2509 1.3951 1.0291 1.4183 1.4201 1.5082 1.41 1.0949 1.4121 1.0962 1.4154 1.0953 1.4142 1.0954 1.0956 1.5046 1.1038 1.0994 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 8 6 6 7 5 5 9 5 5 10 2 2 4 6 6 11 7 7 11 9 9 10 1 1 3 12 12 12 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 8 19 19 7 8 8 9 14 14 10 15 15 4 5 5 11 16 16 11 17 17 10 18 18 3 13 13 20 21 22 21 22 22 111.6217 116.947 112.7058 127.4953 119.5617 117.009 123.4137 120.2171 118.3469 121.4336 120.0581 120.6591 119.2327 123.6129 123.5494 112.8374 120.1166 119.8476 120.0356 120.1645 119.7898 120.0419 119.8701 120.1137 120.0127 121.4662 109.7304 128.803 109.3877 111.2147 109.3194 109.619 107.5225 109.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 1 1 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 4 4 12 12 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 8 19 3 13 2 5 2 5 9 14 9 14 10 15 10 15 2 4 2 4 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 20 21 22 20 21 165.8273 3.4795 -1.1019 178.6807 0.6214 -179.5495 159.9763 -20.1945 1.1591 -178.284 179.7702 0.3271 -1.0618 176.346 -179.5793 -2.1715 -23.052 157.1187 155.5006 -24.3286 -0.3721 179.8019 179.0535 -0.7725 0.1789 179.4675 -177.2658 2.0228 -0.5177 -179.8432 179.3079 -0.0175 0.6137 179.9398 -178.6731 0.653 -119.947 1.2798 122.5628 59.8151 -178.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683584 0.000000 2.312071 4.781599 0.000000 1.407410 2.306054 2.643302 0.000000 3.698426 2.348747 4.900053 2.423420 0.000000 4.808487 2.838925 6.188428 3.659112 1.394955 0.000000 4.227176 3.563680 4.806177 2.839738 1.394973 2.416088 0.000000 2.374705 1.244649 4.030240 1.388041 1.454128 2.467489 2.467697 0.000000 6.062485 4.217175 7.188175 4.805756 2.416109 1.394856 2.789873 3.746569 0.000000 5.612627 4.735449 6.039338 4.215514 2.416056 2.789714 1.394904 3.746684 2.415995 0.000000 6.398653 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85901 0.97351 0.89605 0.90500 1.18938 1.29435 0.11713 0.31206 0.43893 1.13249 0.85920 0.97339 0.85240 1.32876 1.04195 1.01871 0.45115 0.21602 0.36462 1.13250 0.85920 0.97628 0.84076 1.30702 1.06533 1.02333 0.44956 0.21506 0.37399 1.15919 0.83106 0.83837 0.70116 0.81290 1.01328 1.24407 0.08964 0.17141 0.47042 1.17428 0.81391 0.76052 0.39366 0.91194 0.92553 0.81380 -0.07454 -0.20249 0.17410 1.17436 0.81401 0.75622 0.54686 0.91598 0.94906 0.76234 0.04110 0.19312 0.20881 1.17434 0.81402 0.75204 0.54184 0.93802 0.91578 0.78482 0.15401 0.07176 0.23271 1.17442 0.81400 0.79344 0.19684 0.90676 0.86516 0.76654 0.09282 0.05599 0.16482 1.17438 0.81412 0.75769 0.50715 0.93528 0.91960 0.77110 0.08134 0.02908 0.22939 1.17438 0.81412 0.75664 0.50741 0.91772 0.93622 0.77238 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AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758721 0.000000 2.331354 4.786423 0.000000 1.445118 2.342462 2.620104 0.000000 3.757357 2.443349 4.796375 2.419574 0.000000 4.883800 2.894382 6.069916 3.674250 1.418319 0.000000 4.313120 3.701939 4.757851 2.880828 1.420062 2.452664 0.000000 2.421151 1.261714 3.991618 1.395114 1.508211 2.495839 2.578783 0.000000 6.155353 4.293175 7.076552 4.843950 2.452060 1.409983 2.828694 3.804812 0.000000 5.715523 4.874348 5.993046 4.275964 2.453453 2.827215 1.412109 3.860713 2.448878 0.000000 6.506323 5.114491 7.045033 5.087371 2.833997 2.448292 2.449658 4.340619 1.415401 1.414173 0.000000 1.419921 4.141828 1.250893 2.369965 4.772988 5.984268 5.040820 3.638023 7.157665 6.393064 7.334367 0.000000 2.392159 5.005414 2.487428 3.697055 6.096482 7.233467 6.478212 4.805010 8.484484 7.853511 8.758200 1.504587 0.000000 4.948156 2.560824 6.423942 3.970113 2.164548 1.094943 3.434707 2.650531 2.190256 3.921776 3.449890 6.154470 7.256300 0.000000 3.950232 4.029483 4.073379 2.618136 2.192222 3.450952 1.096207 2.827603 3.923982 2.169710 3.436829 4.467801 5.910266 4.343660 0.000000 7.046724 4.954775 8.063676 5.799760 3.443327 2.173712 3.923995 4.669254 1.095315 3.441866 2.180608 8.095794 9.376542 2.526221 5.019141 0.000000 6.355462 5.830603 6.317942 4.944368 3.444863 3.922485 2.175049 4.749648 3.442094 1.095374 2.179620 6.867946 8.344859 5.016932 2.491887 4.347900 0.000000 7.585735 6.186197 8.014180 6.158518 3.929584 3.440928 3.441692 5.436044 2.181673 2.179482 1.095588 8.371599 9.812922 4.358741 4.338618 2.513323 2.510582 0.000000 2.072560 3.283471 2.119354 1.029100 2.695234 4.009140 2.714876 2.180187 4.984858 4.021593 4.991459 2.395387 3.883475 4.491375 2.251982 5.993888 4.532473 6.003389 0.000000 3.127993 5.791256 2.839401 4.333852 6.744709 7.970241 6.960376 5.518725 9.177722 8.319069 9.333881 2.141243 1.103848 8.075712 6.255790 10.118837 8.702199 10.369027 4.428640 0.000000 2.402230 4.630217 3.348852 3.843031 6.127095 7.156642 6.701096 4.705710 8.484002 8.105882 8.903598 2.160945 1.099422 7.038556 6.242455 9.314612 8.696621 9.985530 4.293785 1.800603 0.000000 3.144397 5.645087 2.826736 4.358361 6.700437 7.769237 7.106239 5.449356 9.003928 8.441582 9.303439 2.140151 1.103556 7.753680 6.585177 9.860559 8.936104 10.342131 4.427468 1.780405 1.801264 0.000000 2.0695274 0.3612950 0.3153096 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4212 LenP2D= 14426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.05D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.620680393547 -626.692801693499 0.927878700048 -627.499229328047 -0.806427634549 -627.920483104464 -0.421253776417 -627.934293008002 -0.013809903538 -627.950197130148 -0.015904122146 -627.953586694615 -0.003389564467 -627.953748347914 -0.000161653298 -627.953846882168 -0.000098534254 -627.953871620234 -0.000024738066 -627.953874449593 -0.000002829360 -627.953885069737 -0.000010620143 -627.953885098382 -0.000000028645 -627.953885152484 -0.000000054102 -627.953885188171 -0.000000035687 -627.953885202644 -0.000000014473 -627.953885202818 -0.000000000174 -627.953885202832 -0.000000000014 -627.953885202848 -0.000000000016 -627.953885203 19 6.258978590079e+02 -2.939212798169e+03 9.496374288314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95642375e-01 -8.21607690e-01 1.91424913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008492275 0.015352697 -0.003367483 0.009504060 0.031284210 -0.003617336 -0.022189550 -0.039531499 0.006745144 -0.026092876 -0.000300613 -0.001312474 0.001942276 -0.015594391 0.002256739 -0.006639947 0.014287699 0.004664992 -0.003265144 -0.015084435 -0.002627336 0.014519327 0.006009047 0.000831297 -0.005701414 0.006551654 0.002426989 -0.001470981 -0.010969759 -0.003098193 -0.012196583 -0.006140523 0.000634212 0.045664843 0.014742577 -0.002279375 0.003917725 -0.000313213 -0.000036283 0.005806955 0.004388688 -0.000593001 0.006297521 -0.002085551 -0.002941531 -0.004344223 0.003845727 0.001916394 -0.000998293 -0.006026290 -0.001716752 -0.006000206 -0.002622329 0.000303564 0.005021795 -0.009227327 0.003596406 0.001702268 0.007220329 -0.003720170 0.001713964 0.008047821 0.001207159 0.001300757 -0.003834522 0.000727039 0.045664843 0.011300079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.967319801592 -627.967335835517 -0.000016033925 -627.967335828028 0.000000007489 -627.967335873064 -0.000000045036 -627.967335922725 -0.000000049660 -627.967335924076 -0.000000001352 -627.967335924096 -0.000000000020 -627.967335924102 -0.000000000006 -627.967335924 8 6.250660272229e+02 -2.916527156189e+03 9.389015742010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.866098 -18.792488 -18.744088 -14.084931 -10.057957 -10.017999 -9.934033 -9.929725 -9.926450 -9.922852 -9.922253 -9.920067 -9.918760 -1.065404 -0.980738 -0.947881 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1.658877 1.449421 2.108486 1.871981 1.857864 2.060846 1.740664 2.322279 2.199523 2.157654 2.586124 1.700807 2.893956 2.215840 2.359446 2.288281 2.302581 2.817532 2.470863 2.141541 2.500451 2.488001 2.805550 2.458149 2.599713 2.458805 2.719460 2.773015 2.560100 2.981581 2.847591 2.882095 2.827944 2.758301 2.934426 2.953617 2.933225 2.653398 2.819694 2.794363 2.718836 2.634837 2.689583 2.667693 2.664720 2.649036 2.873759 3.690797 2.894436 5.043042 5.252786 5.124031 57.412362 57.407167 57.407975 57.406088 57.401312 57.386856 57.389731 57.396361 57.381066 80.072582 105.847780 105.846202 105.844607 6.250660272229D+02 PT4890.500S 2017-07-20T16:27:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.117929 -0.238693 -0.243027 -0.331515 0.309303 -0.361857 -0.379337 0.169214 -0.219127 -0.239009 -0.228230 0.280224 -0.751196 0.276743 0.232186 0.240115 0.238185 0.239866 0.357970 0.257652 0.257773 0.250689 0.00000 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13263 0.85893 0.97919 0.91126 0.88989 1.17300 1.27917 0.15543 0.33178 0.45228 1.13254 0.85916 0.97653 0.86026 1.31983 1.03014 1.02081 0.45117 0.21683 0.37409 1.13254 0.85917 0.97726 0.85710 1.27854 1.06350 1.03368 0.43658 0.24126 0.37849 1.15932 0.83095 0.84455 0.72887 0.79495 1.00289 1.23111 0.09615 0.16484 0.47240 1.17437 0.81398 0.75554 0.45706 0.88915 0.89831 0.81633 -0.05842 -0.15437 0.14186 1.17441 0.81403 0.75621 0.56390 0.90575 0.92597 0.77290 0.03426 0.18473 0.21023 1.17439 0.81406 0.75176 0.55986 0.92781 0.88735 0.79576 0.14440 0.08499 0.22017 1.17451 0.81406 0.79171 0.23848 0.88668 0.86083 0.75171 0.09419 0.04531 0.17478 1.17442 0.81416 0.75686 0.52330 0.92497 0.89607 0.78376 0.08449 0.04098 0.21885 1.17442 0.81415 0.75640 0.52069 0.90446 0.91212 0.78766 -0.02004 0.16521 0.21128 1.17444 0.81417 0.75920 0.52434 0.93135 0.89174 0.77248 0.13430 0.03491 0.18726 1.17469 0.81404 0.81993 0.21356 0.87635 0.82138 0.72685 0.02459 0.05250 0.15897 1.17415 0.81438 0.72851 0.71454 0.85976 0.94804 0.94593 0.14121 0.20598 0.21224 0.51000 0.21756 0.51582 0.24386 0.51507 0.25059 0.51527 0.25204 0.51519 0.25055 0.47453 0.16744 0.50113 0.24248 0.50398 0.22736 0.50131 0.24172 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 O O O N C C C C C C C C C H H H H H H H H H -0.163552 -0.241360 -0.258116 -0.326032 0.266193 -0.342405 -0.360558 0.167740 -0.217853 -0.226354 -0.224175 0.317143 -0.744742 0.272436 0.240322 0.234332 0.232682 0.234257 0.358029 0.256382 0.268661 0.256969 0.00000 1.03647160e-01 -9.21374646e-01 6.07559419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2634 -2.3419 0.1544 2.3617 -49.0763 -83.9612 -76.1354 4.5462 -2.1178 4.8407 20.6480 -14.2369 -6.4111 4.5462 -2.1178 4.8407 46.8818 -16.0002 -1.7592 -31.5623 14.6807 6.4251 8.0677 0.9454 -4.8794 -4.3827 -2874.5828 -655.2918 -142.9107 65.5706 -49.8632 12.9049 -7.5604 4.1981 -31.0556 -725.1500 -636.1074 -121.2849 32.9381 -6.2674 -15.4321 0 -627.9673359 7.047E-9 1.37E-5 15.3512966,-10.5848208,-4.7664758,3.3800128,-1.5745375,3.5989145 C01 [X(C9H9N1O3)] 0.1036472 -0.9213746 0.0607559 @ 0.000013930 0.000010751 -0.000017159 -0.000006957 0.000002003 0.000008635 0.000010788 0.000028993 -0.000016250 -0.000010163 0.000017072 0.000005854 -0.000041424 0.000017878 0.000023453 0.000027279 -0.000006681 -0.000012174 -0.000019792 -0.000032259 -0.000009523 0.000027844 -0.000012667 -0.000004255 -0.000011369 -0.000022320 -0.000000599 0.000023899 0.000003554 -0.000004297 -0.000002049 0.000020676 0.000009284 -0.000009014 -0.000032626 0.000010456 0.000013721 0.000003116 0.000015595 -0.000003234 -0.000002894 0.000004965 0.000003035 0.000010209 -0.000003906 0.000000222 -0.000004595 0.000004253 -0.000001431 0.000000855 -0.000000976 0.000001438 -0.000003536 -0.000002239 -0.000010500 -0.000002545 0.000004411 -0.000001506 0.000007214 -0.000003073 -0.000004849 0.000001629 -0.000007091 0.000000132 -0.000003827 -0.000005364 170.10119999999995 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000146688 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28445.inp" -scrdir="/scratch/" chk=000146688-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 000146688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000052 0.000022 0.015860 0.004594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.369042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.5922272483 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758721 0.000000 2.331354 4.786422 0.000000 1.445118 2.342462 2.620104 0.000000 3.757358 2.443349 4.796375 2.419574 0.000000 4.883800 2.894382 6.069916 3.674250 1.418319 0.000000 4.313120 3.701938 4.757850 2.880828 1.420062 2.452664 0.000000 2.421151 1.261713 3.991618 1.395115 1.508211 2.495839 2.578783 0.000000 6.155353 4.293175 7.076552 4.843950 2.452060 1.409984 2.828694 3.804812 0.000000 5.715524 4.874347 5.993045 4.275963 2.453453 2.827214 1.412109 3.860713 2.448878 0.000000 6.506323 5.114491 7.045032 5.087371 2.833996 2.448292 2.449658 4.340619 1.415401 1.414173 0.000000 1.419921 4.141828 1.250893 2.369966 4.772988 5.984268 5.040819 3.638023 7.157665 6.393064 7.334366 0.000000 2.392159 5.005413 2.487429 3.697056 6.096482 7.233467 6.478212 4.805009 8.484484 7.853511 8.758200 1.504587 0.000000 4.948156 2.560824 6.423942 3.970114 2.164548 1.094943 3.434706 2.650532 2.190256 3.921775 3.449890 6.154470 7.256301 0.000000 3.950232 4.029483 4.073379 2.618136 2.192222 3.450952 1.096207 2.827603 3.923982 2.169710 3.436829 4.467801 5.910267 4.343660 0.000000 7.046725 4.954775 8.063675 5.799759 3.443327 2.173712 3.923995 4.669254 1.095315 3.441866 2.180608 8.095794 9.376542 2.526220 5.019141 0.000000 6.355462 5.830602 6.317941 4.944367 3.444863 3.922485 2.175049 4.749648 3.442094 1.095374 2.179619 6.867945 8.344858 5.016931 2.491887 4.347900 0.000000 7.585735 6.186197 8.014179 6.158518 3.929584 3.440928 3.441693 5.436045 2.181673 2.179483 1.095588 8.371599 9.812923 4.358741 4.338618 2.513324 2.510582 0.000000 2.072560 3.283470 2.119354 1.029099 2.695233 4.009140 2.714876 2.180187 4.984857 4.021593 4.991458 2.395387 3.883476 4.491375 2.251982 5.993888 4.532473 6.003389 0.000000 3.127992 5.791255 2.839401 4.333852 6.744709 7.970241 6.960376 5.518725 9.177721 8.319068 9.333880 2.141242 1.103848 8.075712 6.255790 10.118837 8.702199 10.369027 4.428640 0.000000 2.402230 4.630217 3.348852 3.843032 6.127096 7.156643 6.701096 4.705710 8.484002 8.105882 8.903598 2.160945 1.099421 7.038556 6.242455 9.314612 8.696621 9.985530 4.293785 1.800602 0.000000 3.144396 5.645086 2.826737 4.358360 6.700436 7.769237 7.106238 5.449355 9.003928 8.441582 9.303438 2.140150 1.103556 7.753680 6.585177 9.860559 8.936104 10.342130 4.427468 1.780405 1.801263 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,10,6,7,12,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s5;s6;s7;s9s10;s1s3;s12;s6;s7;s9;s10;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0695275 0.3612950 0.3153096 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= 4656 NPrTT= 24171 LenC2= 4212 LenP2D= 14426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.05D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.651370013907 -626.689110817452 0.962259196456 -627.483236541258 -0.794125723806 -627.933755510358 -0.450518969101 -627.950188449355 -0.016432938997 -627.962151273233 -0.011962823877 -627.966867167329 -0.004715894096 -627.967117198086 -0.000250030757 -627.967224653989 -0.000107455903 -627.967249968823 -0.000025314834 -627.967253294660 -0.000003325836 -627.967314471904 -0.000061177244 -627.967314460714 0.000000011190 -627.967314568695 -0.000000107980 -627.967314591939 -0.000000023245 -627.967314612315 -0.000000020376 -627.967314612693 -0.000000000378 -627.967314612717 -0.000000000024 -627.967314612713 0.000000000005 -627.967314613 19 6.250661932816e+02 -2.916527437449e+03 9.389017023059e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452430. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.03D+02 8.24D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.28D+02 2.12D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 6.93D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.86D-04 2.23D-03. 52 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 4.55D-08 3.19D-05. 7 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 6.26D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.04D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.667 0.579 116.881 -6.496 5.744 57.732 280.087 -0.668 275.888 -18.272 9.647 93.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670S 2017-07-20T16:30:06.000+02:00 -18.86610 -18.79249 -18.74409 -14.08494 -10.05796 -10.01800 -9.93403 -9.92973 -9.92644 -9.92284 -9.92224 -9.92006 -9.91875 -1.06540 -0.98074 -0.94788 -0.82419 -0.79002 -0.71428 -0.69381 -0.68951 -0.60278 -0.57608 -0.56241 -0.54568 -0.49260 -0.46484 -0.44758 -0.44272 -0.42478 -0.41738 -0.40291 -0.39523 -0.38773 -0.38199 -0.37263 -0.36010 -0.35264 -0.33440 -0.32603 -0.31487 -0.30916 -0.26506 -0.24298 -0.24042 -0.22563 -0.21235 -0.08402 -0.06787 -0.05309 -0.02059 0.00308 0.06336 0.08817 0.09316 0.09985 0.11082 0.12098 0.12441 0.13022 0.14537 0.15300 0.15707 0.16355 0.17867 0.19702 0.20304 0.23259 0.23430 0.24440 0.25091 0.25267 0.25573 0.27396 0.27784 0.28420 0.30153 0.32460 0.33214 0.34966 0.35339 0.35940 0.36707 0.37320 0.37943 0.39240 0.39320 0.40473 0.41901 0.42617 0.43398 0.45439 0.46260 0.47602 0.49197 0.52219 0.53731 0.57076 0.58921 0.59733 0.60806 0.61750 0.64184 0.66127 0.67860 0.69285 0.71663 0.74537 0.76379 0.78721 0.80210 0.82281 0.85232 0.88622 0.89374 0.91908 0.91990 0.94422 0.96968 1.02065 1.03493 1.03972 1.05491 1.07783 1.11915 1.15256 1.16907 1.19440 1.25161 1.29805 1.31232 1.47297 1.57914 1.65530 1.68694 22.25660 22.32857 22.47989 22.54028 22.56349 22.58175 22.63814 22.66345 22.75878 31.42264 41.45265 41.47767 41.54849 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 O O O N C C C C C C C C C H H H H H H H H H -0.163540 -0.241371 -0.258117 -0.326038 0.266289 -0.342488 -0.360543 0.167721 -0.217855 -0.226408 -0.224155 0.317123 -0.744722 0.272446 0.240343 0.234321 0.232705 0.234239 0.358038 0.256382 0.268660 0.256969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.163540 -0.241371 -0.258117 0.032000 0.266289 -0.070042 -0.120201 0.167721 0.016466 0.006297 0.010085 0.317123 0.037290 0.00000 9.41889144e-02 -9.09451898e-01 1.65253604e-01 1.79667288e+02 5.79046302e-01 1.16880693e+02 -6.49638815e+00 5.74367798e+00 5.77319057e+01 -9.9030 -4.8733 0.0007 0.0009 0.0010 3.4294 27.9518 54.8390 58.4988 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 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