Gaussian 09 GINC-KIMIK2120 CBGUSER 000145785 EM64L-G09RevD.01 21-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 124.099 0 1 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10663.inp" -scrdir="/scratch/" chk=000145785.chk nprocshared=8 mem=21GB #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 000145785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 19 20 6 21 22 4 5 9 6 10 7 8 8 11 12 13 14 15 16 17 18 1.4124 1.0123 1.0092 1.4125 1.0092 1.0122 1.3949 1.395 1.4968 1.395 1.4968 1.3947 1.3949 1.3949 1.0871 1.087 1.0947 1.0945 1.0941 1.0945 1.094 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 6 6 21 4 4 5 3 3 6 1 1 3 2 2 4 5 5 8 6 6 7 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 20 21 22 22 5 9 9 6 10 10 3 7 7 4 8 8 8 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 118.9406 121.6904 118.4402 121.6725 118.9347 118.4337 120.0042 119.9473 120.0485 119.9904 119.9608 120.0489 120.8723 119.1249 120.0028 120.8788 119.1234 119.9977 119.9971 120.7758 119.2271 120.0078 120.7697 119.2225 112.2952 110.2523 112.7011 109.114 103.433 108.7786 110.2525 112.7071 112.2826 108.7871 109.1032 103.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 19 19 20 20 21 21 22 22 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 1 1 3 3 2 2 4 4 5 5 11 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 3 7 3 7 4 8 4 8 6 10 6 10 1 7 1 7 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 8 11 8 11 7 12 7 12 6 12 6 12 179.611 -0.3608 10.8149 -169.157 10.9513 -169.0722 179.5676 -0.4559 -0.0047 180.0 -179.9868 0.018 -179.9716 0.0 0.0104 179.982 -33.3369 88.5683 -149.6766 146.6811 -91.4137 30.3414 179.9811 0.0047 -0.0236 180.0 88.4823 -149.7475 -33.4005 -91.513 30.2572 146.6043 179.9769 -0.0218 0.0047 -179.9939 -179.9768 0.0171 0.0 179.9939 -0.0047 -179.9987 179.994 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 3570 NPrTT= 18012 LenC2= 3475 LenP2D= 12474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.96D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00168 0.00730 0.00808 0.01527 0.01539 0.01592 0.01632 0.01945 0.01964 0.02129 0.02156 0.02157 0.02160 0.02287 0.06955 0.07102 0.07212 0.07391 0.14905 0.15893 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16087 0.16227 0.16732 0.22479 0.24184 0.25000 0.25000 0.25000 0.25272 0.32717 0.32826 0.34016 0.34267 0.34296 0.34346 0.34369 0.34619 0.35153 0.35233 0.39933 0.42719 0.43621 0.43764 0.45347 0.45516 0.45598 0.46007 0.46105 0.46409 0.46477 0.50836 0.76980 RFO step: Lambda=-1.67727220D-08. 1 2 3 0.00163093 0.00000238 0.00000000 0.00002067 0.00002054 0.00002054 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 A35 A36 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 2.66366 1.91769 1.91484 2.66366 1.91484 1.91769 2.69312 2.70887 2.87500 2.70887 2.87500 2.67860 2.67860 2.65700 2.07387 2.07386 2.07790 2.09778 2.09714 2.09778 2.09715 2.07790 2.09389 2.12193 2.06589 2.12195 2.09390 2.06591 2.09072 2.15347 2.03899 2.09072 2.15348 2.03899 2.10465 2.09109 2.08744 2.10465 2.09109 2.08744 2.10502 2.08889 2.08927 2.10502 2.08889 2.08927 1.97881 1.94112 1.93848 1.86405 1.86456 1.87124 1.94111 1.93849 1.97882 1.87124 1.86405 1.86455 3.12908 -0.01634 0.04655 -3.09886 0.04591 -3.09944 3.12919 -0.01616 -0.00483 3.13576 3.13574 -0.00686 3.14061 0.00283 -0.00003 -3.13781 -0.01277 2.08815 -2.11244 3.12783 -1.05443 1.02816 3.14064 0.00280 -0.00001 -3.13785 2.08837 -2.11222 -0.01255 -1.05420 1.02840 3.12806 -3.13656 0.00356 0.00125 3.14137 -3.13660 0.00351 0.00127 3.14138 -0.00331 3.13976 3.13975 -0.00036 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00005 0.00008 0.00002 0.00010 0.00003 0.00008 0.00010 -0.00003 0.00016 -0.00014 -0.00003 0.00016 -0.00014 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00012 -0.00017 0.00006 -0.00007 0.00010 -0.00004 -0.00018 0.00006 0.00012 -0.00004 -0.00006 0.00010 -0.00145 -0.00152 -0.00054 -0.00060 -0.00056 -0.00062 -0.00146 -0.00153 0.00056 0.00057 0.00057 0.00057 -0.00042 -0.00035 -0.00042 -0.00036 0.00310 0.00297 0.00285 0.00311 0.00298 0.00286 -0.00042 -0.00035 -0.00042 -0.00036 0.00300 0.00288 0.00313 0.00301 0.00289 0.00314 0.00000 0.00005 -0.00007 -0.00002 0.00000 0.00005 -0.00007 -0.00002 0.00028 0.00023 0.00023 0.00018 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00043 -0.00037 -0.00042 -0.00036 0.00003 0.00009 0.00006 0.00009 0.00009 0.00012 0.00003 -0.00004 0.00000 -0.00007 0.00017 0.00015 0.00015 0.00020 0.00018 0.00018 0.00002 -0.00004 0.00000 -0.00006 0.00013 0.00013 0.00015 0.00015 0.00015 0.00017 -0.00008 -0.00006 -0.00001 0.00001 -0.00007 -0.00005 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00008 -0.00005 -0.00005 -0.00008 -0.00006 -0.00005 0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00003 -0.00006 0.00000 0.00003 -0.00002 0.00015 -0.00013 -0.00002 0.00015 -0.00013 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00010 -0.00020 0.00008 -0.00006 0.00011 -0.00004 -0.00020 0.00008 0.00010 -0.00004 -0.00006 0.00011 -0.00144 -0.00144 -0.00097 -0.00097 -0.00098 -0.00098 -0.00143 -0.00144 0.00062 0.00066 0.00066 0.00070 -0.00039 -0.00039 -0.00042 -0.00042 0.00328 0.00312 0.00300 0.00331 0.00316 0.00304 -0.00040 -0.00039 -0.00043 -0.00042 0.00313 0.00300 0.00328 0.00316 0.00304 0.00331 -0.00008 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 0.00032 0.00025 0.00025 0.00018 2.66358 1.91764 1.91479 2.66358 1.91479 1.91764 2.69319 2.70885 2.87502 2.70885 2.87502 2.67862 2.67862 2.65697 2.07386 2.07386 2.07786 2.09778 2.09718 2.09778 2.09719 2.07786 2.09389 2.12188 2.06593 2.12189 2.09390 2.06594 2.09070 2.15363 2.03885 2.09070 2.15363 2.03886 2.10466 2.09105 2.08747 2.10467 2.09105 2.08747 2.10501 2.08885 2.08932 2.10501 2.08885 2.08932 1.97892 1.94092 1.93856 1.86399 1.86467 1.87120 1.94091 1.93857 1.97892 1.87120 1.86399 1.86466 3.12764 -0.01777 0.04558 -3.09983 0.04494 -3.10042 3.12776 -0.01760 -0.00420 3.13641 3.13641 -0.00616 3.14022 0.00244 -0.00045 -3.13824 -0.00949 2.09128 -2.10944 3.13114 -1.05127 1.03120 3.14024 0.00241 -0.00044 -3.13827 2.09150 -2.10921 -0.00927 -1.05104 1.03143 3.13138 -3.13665 0.00355 0.00116 3.14136 -3.13667 0.00351 0.00119 3.14137 -0.00299 3.14001 3.14000 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.008221 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.860658e-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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 19 20 6 21 22 4 5 9 6 10 7 8 8 11 12 13 14 15 16 17 18 1.4095 1.0148 1.0133 1.4095 1.0133 1.0148 1.4251 1.4335 1.5214 1.4335 1.5214 1.4175 1.4175 1.406 1.0974 1.0974 1.0996 1.1101 1.1098 1.1101 1.1098 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 19 6 6 21 4 4 5 3 3 6 1 1 3 2 2 4 5 5 8 6 6 7 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 20 21 22 22 5 9 9 6 10 10 3 7 7 4 8 8 8 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 119.9712 121.5779 118.367 121.5787 119.9719 118.3677 119.7896 123.385 116.8254 119.7895 123.3851 116.8254 120.5875 119.8107 119.6014 120.5875 119.8107 119.6014 120.6087 119.6848 119.7065 120.6087 119.6848 119.7065 113.3777 111.218 111.0664 106.802 106.8315 107.214 111.2171 111.0673 113.3778 107.214 106.8024 106.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 19 19 20 20 21 21 22 22 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 1 1 3 3 2 2 4 4 5 5 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 3 7 3 7 4 8 4 8 6 10 6 10 1 7 1 7 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 8 11 8 11 7 12 7 12 6 12 6 179.2828 -0.9359 2.6671 -177.5516 2.6306 -177.5849 179.2895 -0.9261 -0.2766 179.6656 179.6649 -0.3929 179.9436 0.1619 -0.0016 -179.7833 -0.7317 119.6424 -121.0337 179.2114 -60.4145 58.9094 179.9454 0.1605 -0.0005 -179.7854 119.6551 -121.021 -0.719 -60.4012 58.9228 179.2248 -179.7119 0.2038 0.0715 179.9872 -179.7137 0.2012 0.0729 179.9878 -0.1899 179.8952 179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.614300 0.000000 2.441874 3.714145 0.000000 3.714079 2.442076 1.394900 0.000000 1.412364 4.202157 1.394995 2.416172 0.000000 4.202055 1.412468 2.416035 1.395032 2.789800 0.000000 2.420235 3.700062 2.416000 2.789954 1.394722 2.416108 0.000000 3.699779 2.420436 2.789667 2.416100 2.415848 1.394872 1.394900 0.000000 2.870424 4.946046 1.496799 2.504139 2.505495 3.786602 3.787319 4.286466 0.000000 4.945979 2.870641 2.504276 1.496762 3.786752 2.505499 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15902 0.83143 0.80760 0.75698 0.94309 0.97645 1.23739 0.20692 0.20675 0.59431 1.15902 0.83143 0.80763 0.75701 0.94306 0.97647 1.23734 0.20693 0.20662 0.59426 1.17424 0.81393 0.74697 0.36158 0.92093 0.89416 0.82499 -0.06059 -0.08856 0.22788 1.17424 0.81393 0.74697 0.36164 0.92094 0.89418 0.82494 -0.06074 -0.08844 0.22790 1.17433 0.81397 0.76099 0.31206 0.81939 0.95788 0.82219 -0.03282 -0.16421 0.18851 1.17433 0.81397 0.76097 0.31231 0.81935 0.95782 0.82218 -0.03277 -0.16399 0.18857 1.17427 0.81412 0.74404 0.52298 0.92421 0.91712 0.81528 0.15939 0.11204 0.27341 1.17427 0.81412 0.74405 0.52292 0.92419 0.91709 0.81525 0.15928 0.11207 0.27343 1.17414 0.81428 0.72205 0.72294 0.92395 0.90729 0.92546 0.23910 0.19048 0.24135 1.17414 0.81428 0.72206 0.72284 0.92401 0.90728 0.92547 0.23912 0.19048 0.24131 0.52076 0.26512 0.52079 0.26510 0.51540 0.23927 0.51298 0.24558 0.51744 0.26848 0.51297 0.24561 0.51751 0.26830 0.51537 0.23936 0.50007 0.20728 0.50047 0.20141 0.50051 0.20147 0.50010 0.20728 -0.0012 -0.4860 -0.0033 0.4860 -44.9332 -53.2098 -66.0697 0.0006 -2.2876 -0.0007 9.8044 1.5278 -11.3322 0.0006 -2.2876 -0.0007 -0.0175 25.3177 0.0017 -0.0001 14.6071 -0.0407 -0.0023 -1.9780 0.0008 0.6651 -875.9963 -743.5139 -84.3372 0.0044 -21.8653 -0.0014 0.0086 -1.5732 -0.0036 -265.0844 -227.1088 -147.1240 -0.0166 0.1991 0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668302 0.000000 2.469412 3.765113 0.000000 3.765115 2.469410 1.425135 0.000000 1.409550 4.258936 1.433470 2.473000 0.000000 4.258938 1.409548 2.472999 1.433470 2.849484 0.000000 2.445922 3.735273 2.464013 2.841677 1.417454 2.452676 0.000000 3.735275 2.445921 2.841676 2.464013 2.452675 1.417454 1.406025 0.000000 2.840949 5.063556 1.521385 2.594563 2.517494 3.894811 3.829125 4.361197 0.000000 5.063559 2.840948 2.594564 1.521385 3.894813 2.517494 4.361199 3.829126 3.099470 0.000000 2.675299 4.614356 3.458723 3.939115 2.180432 3.443846 1.097442 2.170393 4.697325 5.458379 0.000000 4.614358 2.675298 3.939114 3.458723 3.443845 2.180432 2.170393 1.097442 5.458377 4.697324 2.493715 0.000000 3.935586 5.121103 2.202554 2.747866 3.467114 4.173508 4.660382 4.937840 1.099576 2.660919 5.615201 6.021107 0.000000 2.813339 5.730736 2.183897 3.321864 2.829347 4.532461 4.171988 4.857538 1.110098 3.852660 4.920124 5.931872 1.773999 0.000000 2.790752 5.735192 2.181731 3.327667 2.816211 4.532510 4.159723 4.850068 1.109760 3.870123 4.904603 5.923346 1.774065 1.786911 0.000000 5.730796 2.813135 3.321925 2.183884 4.532494 2.829237 4.857505 4.171895 3.852788 1.110096 5.931836 4.919999 3.376793 4.746783 4.413400 0.000000 5.735139 2.790953 3.327610 2.181745 4.532480 2.816319 4.850103 4.159815 3.869999 1.109762 5.923384 4.904726 3.407431 4.413086 4.775552 1.786911 0.000000 5.121108 3.935587 2.747869 2.202556 4.173513 3.467116 4.937844 4.660385 2.660918 1.099576 6.021111 5.615204 1.894659 3.376701 3.407518 1.774002 1.774061 0.000000 1.014799 6.226357 3.386149 4.577562 2.108510 4.839095 2.644599 4.044110 3.855104 5.957911 2.437511 4.748044 4.950330 3.760504 3.742793 6.592804 6.591515 6.092263 0.000000 1.013292 6.269611 2.695645 4.109888 2.123548 4.873800 3.372602 4.568412 2.481765 5.204876 3.686286 5.516399 3.558052 2.266067 2.271245 5.913276 5.910706 5.044726 1.741750 0.000000 6.269621 1.013291 4.109891 2.695644 4.873807 2.123553 4.568423 3.372613 5.204875 2.481752 5.516411 3.686298 5.044719 5.913107 5.910873 2.266020 2.271260 3.558037 6.928115 6.753976 0.000000 6.226365 1.014798 4.577565 3.386152 4.839100 2.108514 4.044118 2.644607 5.957913 3.855103 4.748052 2.437519 6.092261 6.592749 6.591574 3.760321 3.742969 4.950330 6.657731 6.928112 1.741755 0.000000 2.0106289 1.1794870 0.7505075 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= 122 122 122 122 122 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 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= 3570 NPrTT= 18012 LenC2= 3465 LenP2D= 12416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.21D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.742715848077 -420.829110978257 -0.086395130180 -420.984451063838 -0.155340085582 -420.983146135985 0.001304927853 -420.986139180806 -0.002993044821 -420.986286089878 -0.000146909072 -420.986292422026 -0.000006332148 -420.986293574314 -0.000001152288 -420.986205588404 0.000087985910 -420.986205843233 -0.000000254830 -420.986205838198 0.000000005036 -420.986205845812 -0.000000007614 -420.986205846413 -0.000000000601 -420.986205846500 -0.000000000088 -420.986205846514 -0.000000000014 -420.986205847 15 4.193643113319e+02 -2.024828013329e+03 6.618709891536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106644. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82233151e-04 -1.91206306e-01 -1.29629080e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001292896 0.002958498 -0.000773063 -0.001408473 0.002932885 0.000759775 -0.002742385 -0.011905741 -0.004303643 0.002779814 -0.011775250 0.004283582 -0.029798673 0.005896510 0.001293440 0.029742836 0.006006009 -0.001230354 0.005879793 0.012692751 0.000454479 -0.005798667 0.012594620 -0.000472352 -0.004147743 -0.005519329 -0.005802986 0.004010606 -0.005579361 0.005751310 -0.004451631 0.005112722 0.000203208 0.004473769 0.005144090 -0.000202021 0.004672649 -0.004588156 0.001113891 -0.003158067 -0.006662357 0.006690114 -0.008469456 0.002799378 -0.000881582 0.003156280 -0.006659133 -0.006674588 0.008554058 0.002802237 0.000917298 -0.004643521 -0.004573128 -0.001108734 -0.002205729 0.001554418 0.000176945 -0.002154820 -0.002401475 0.000833147 0.002190938 -0.002432916 -0.000850232 0.002225525 0.001602728 -0.000177634 0.029798673 0.007102353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.994087191494 -420.994120786622 -0.000033595128 -420.994121084888 -0.000000298266 -420.994121116445 -0.000000031558 -420.994121131360 -0.000000014915 -420.994121131420 -0.000000000060 -420.994121131439 -0.000000000019 -420.994121131439 0.000000000000 -420.994121131439 0.000000000000 -420.994121131 9 4.187617074809e+02 -2.009215538943e+03 6.544143596703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105045. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 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 -13.982822 -13.982818 -9.917161 -9.917132 -9.889398 -9.889136 -9.883740 -9.883733 -9.876311 -9.875983 -0.818360 -0.810008 -0.730603 -0.684280 -0.656614 -0.610013 -0.592171 -0.518658 -0.518050 -0.475291 -0.440039 -0.434683 -0.427931 -0.386730 -0.371822 -0.358005 -0.353640 -0.342645 -0.337342 -0.323517 -0.306154 -0.305855 -0.275545 -0.273225 -0.201378 -0.188911 -0.124169 -0.007399 0.021275 0.064928 0.071213 0.102066 0.106439 0.128469 0.133242 0.138834 0.143012 0.148248 0.154578 0.161669 0.170934 0.177372 0.208986 0.221101 0.226682 0.244837 0.249189 0.263373 0.273307 0.287627 0.311314 0.329364 0.332504 0.345264 0.348271 0.369520 0.375331 0.393618 0.396087 0.403068 0.416043 0.417247 0.422200 0.435468 0.450354 0.453561 0.461390 0.471716 0.500805 0.548220 0.556970 0.558765 0.573072 0.574158 0.590999 0.653883 0.694780 0.694977 0.736144 0.772272 0.828096 0.853092 0.864160 0.926440 0.944003 0.946459 0.957834 1.014671 1.015468 1.044242 1.063866 1.089291 1.095441 1.118476 1.158390 1.159726 1.197501 1.263932 1.293720 1.295231 1.385731 1.414154 1.414465 1.509626 22.316981 22.601021 22.601022 22.650136 22.650639 22.691016 22.752269 22.836833 31.507934 31.533628 22.047231 22.047758 15.955213 15.958443 15.956404 15.955144 15.955680 15.956415 15.954871 15.955289 1.777829 1.859734 1.627473 1.472485 1.535889 1.623936 1.457548 1.595148 1.388056 1.226270 1.204144 1.486314 1.621637 1.203179 0.894296 1.349840 0.947857 1.322200 1.353032 1.131692 1.065111 1.503217 1.468682 1.290192 1.463976 1.177984 1.590684 1.412952 1.634156 1.252664 1.299028 1.159033 1.102273 1.696449 1.242148 1.179686 1.339630 1.028153 0.923942 0.816935 1.160299 1.114421 1.404849 1.250860 1.600851 1.545331 1.434984 1.745247 1.309168 0.969260 1.337793 0.935602 1.287723 1.747908 1.880129 1.340826 1.557582 1.406658 2.414118 2.288324 2.299832 2.428375 1.503421 2.482043 1.583557 2.007066 1.747930 2.687906 1.685355 1.970560 2.012180 2.007245 2.177396 2.511563 1.598547 3.037380 3.055886 2.115347 2.555740 2.446124 2.675028 2.782105 2.172373 3.203206 3.115091 3.011586 2.982563 3.081306 3.060761 2.498213 2.682900 2.516986 2.808881 2.590949 3.016524 2.944289 2.604094 2.826707 2.781148 2.830323 2.660989 2.857411 3.465431 3.578662 57.413425 57.409722 57.409342 57.394130 57.400500 57.392421 57.394764 57.384293 80.071515 80.070140 4.187617074809D+02 PT1165.600S 2017-07-21T12:34:47.000+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 N N C C C C C C C C H H H H H H H H H H H H -0.719937 -0.719766 0.184462 0.184449 0.347701 0.347260 -0.456852 -0.456671 -0.861049 -0.860976 0.214119 0.214107 0.245327 0.241449 0.214084 0.241418 0.214186 0.245273 0.292653 0.298121 0.298024 0.292618 0.00000 -9.88914 -9.88374 -9.88373 -9.87631 -9.87598 -0.81836 -0.81001 -0.73060 -0.68428 -0.65661 -0.61001 -0.59217 -0.51866 -0.51805 -0.47529 -0.44004 -0.43468 -0.42793 -0.38673 -0.37182 -0.35800 -0.35364 -0.34265 -0.33734 -0.32352 -0.30615 -0.30585 -0.27555 -0.27322 -0.20138 -0.18891 -0.12417 -0.00740 0.02127 0.06493 0.07121 0.10207 0.10644 0.12847 0.13324 0.13883 0.14301 0.14825 0.15458 0.16167 0.17093 0.17737 0.20899 0.22110 0.22668 0.24484 0.24919 0.26337 0.27331 0.28763 0.31131 0.32936 0.33250 0.34526 0.34827 0.36952 0.37533 0.39362 0.39609 0.40307 0.41604 0.41725 0.42220 0.43547 0.45035 0.45356 0.46139 0.47172 0.50080 0.54822 0.55697 0.55877 0.57307 0.57416 0.59100 0.65388 0.69478 0.69498 0.73614 0.77227 0.82810 0.85309 0.86416 0.92644 0.94400 0.94646 0.95783 1.01467 1.01547 1.04424 1.06387 1.08929 1.09544 1.11848 1.15839 1.15973 1.19750 1.26393 1.29372 1.29523 1.38573 1.41415 1.41447 1.50963 22.31698 22.60102 22.60102 22.65014 22.65064 22.69102 22.75227 22.83683 31.50793 31.53363 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 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 -13.98282 -13.98282 -9.91716 -9.91713 -9.88940 -9.88914 -9.88374 -9.88373 -9.87631 -9.87598 -0.81836 -0.81001 -0.73060 -0.68428 -0.65661 -0.61001 -0.59217 -0.51866 -0.51805 -0.47529 -0.44004 -0.43468 -0.42793 -0.38673 -0.37182 -0.35800 -0.35364 -0.34265 -0.33734 -0.32352 -0.30615 -0.30585 -0.27555 -0.27322 -0.20138 -0.18891 -0.12417 -0.00740 0.02127 0.06493 0.07121 0.10207 0.10644 0.12847 0.13324 0.13883 0.14301 0.14825 0.15458 0.16167 0.17093 0.17737 0.20899 0.22110 0.22668 0.24484 0.24919 0.26337 0.27331 0.28763 0.31131 0.32936 0.33250 0.34526 0.34827 0.36952 0.37533 0.39362 0.39609 0.40307 0.41604 0.41725 0.42220 0.43547 0.45035 0.45356 0.46139 0.47172 0.50080 0.54822 0.55697 0.55877 0.57307 0.57416 0.59100 0.65388 0.69478 0.69498 0.73614 0.77227 0.82810 0.85309 0.86416 0.92644 0.94400 0.94646 0.95783 1.01467 1.01547 1.04424 1.06387 1.08929 1.09544 1.11848 1.15839 1.15973 1.19750 1.26393 1.29372 1.29523 1.38573 1.41415 1.41447 1.50963 22.31698 22.60102 22.60102 22.65014 22.65064 22.69102 22.75227 22.83683 31.50793 31.53363 -0.40125 0.43673 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07532 0.08397 0.05007 0.01044 0.02989 -0.02737 -0.00362 -0.01673 0.00089 -0.00010 -0.00120 -0.00377 -0.00474 0.00676 0.00031 -0.00328 0.00054 -0.00732 -0.00637 -0.00529 0.00087 -0.01220 0.00006 -0.00086 0.00136 -0.00020 -0.00113 0.00024 -0.00099 -0.04352 0.05234 0.02094 0.01332 0.00018 0.01633 0.02223 0.01854 0.00714 0.00130 0.00128 -0.01001 0.01970 0.01665 -0.01459 0.00110 0.02078 -0.00187 -0.01319 0.00912 0.01315 0.00006 -0.00227 -0.00694 0.00084 -0.00219 -0.00101 -0.00045 -0.00034 0.00160 0.00468 -0.00894 -0.00555 0.00972 -0.00775 -0.00052 0.01075 0.00116 0.01039 -0.01828 -0.00130 0.00661 -0.00735 0.01016 -0.00379 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0.40870 0.90089 0.87648 0.81871 -0.05543 -0.09390 0.24294 1.17437 0.81405 0.75865 0.34698 0.81292 0.94405 0.81617 -0.04000 -0.16940 0.19276 1.17437 0.81405 0.75865 0.34698 0.81292 0.94405 0.81617 -0.03999 -0.16942 0.19276 1.17431 0.81416 0.74303 0.53525 0.91566 0.90656 0.81362 0.15325 0.10903 0.27884 1.17431 0.81416 0.74303 0.53525 0.91566 0.90656 0.81363 0.15325 0.10904 0.27884 1.17419 0.81430 0.71951 0.74100 0.91407 0.90059 0.91467 0.24902 0.20726 0.21226 1.17419 0.81430 0.71951 0.74100 0.91406 0.90060 0.91467 0.24901 0.20727 0.21226 0.51634 0.27756 0.51634 0.27756 0.51445 0.26063 0.50829 0.26849 0.50811 0.26637 0.50829 0.26848 0.50811 0.26638 0.51445 0.26063 0.49791 0.20772 0.49830 0.18779 0.49830 0.18779 0.49791 0.20772 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 N N C C C C C C C C H H H H H H H H H H H H -0.715914 -0.715929 0.169026 0.169019 0.349445 0.349471 -0.443719 -0.443731 -0.846864 -0.846865 0.206098 0.206098 0.224919 0.223222 0.225519 0.223233 0.225506 0.224920 0.294366 0.313903 0.313909 0.294369 0.00000 5.72888895e-05 -1.69827312e-01 4.46337954e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.4317 0.0011 0.4317 -43.1363 -53.5741 -66.8426 0.0003 -1.5175 -0.0007 11.3814 0.9436 -12.3249 0.0003 -1.5175 -0.0007 0.0052 24.7856 0.0129 0.0016 14.7548 0.0164 0.0009 -0.3599 0.0015 -0.6480 -905.2551 -748.4886 -87.3075 -0.0051 -0.5242 -0.0028 0.0136 21.9043 0.0179 -273.7371 -232.2503 -155.3246 0.0007 3.9536 -0.0023 0 -420.9941211 1.926E-9 9.478E-6 8.4617643,0.701517,-9.1632813,0.0001985,-1.1281991,-0.000511 C01 [X(C8H12N2)] 0.0000573 -0.1698273 0.0004463 @ -0.000000473 0.000003137 0.000001261 0.000000577 0.000003410 -0.000000950 -0.000020934 0.000008955 0.000003438 0.000020886 0.000008883 -0.000003397 -0.000019417 -0.000021369 0.000004312 0.000019603 -0.000021228 -0.000004569 0.000008783 0.000008975 0.000001386 -0.000008596 0.000009133 -0.000001421 -0.000001988 -0.000013340 0.000010338 0.000001838 -0.000013618 -0.000010380 -0.000002594 -0.000003318 0.000002245 0.000002584 -0.000003331 -0.000002241 -0.000011494 0.000008953 0.000003026 -0.000004481 0.000005836 0.000003848 -0.000002771 0.000002945 0.000000202 0.000004400 0.000005780 -0.000003983 0.000002853 0.000003050 -0.000000260 0.000011554 0.000008992 -0.000002782 0.000009972 -0.000012828 0.000010541 0.000014842 0.000011811 0.000006586 -0.000015090 0.000012111 -0.000006854 -0.000010055 -0.000012940 -0.000010345 124.099 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000145785 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13864.inp" -scrdir="/scratch/" chk=000145785-Freq.chk nprocshared=8 mem=21GB #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 000145785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000033 0.000014 0.040208 0.011746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.076795e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.0453600316 124 288 124 37 37 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 0 124.099 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668302 0.000000 2.469412 3.765113 0.000000 3.765116 2.469410 1.425135 0.000000 1.409550 4.258936 1.433471 2.473001 0.000000 4.258938 1.409548 2.472999 1.433470 2.849483 0.000000 2.445922 3.735274 2.464013 2.841678 1.417454 2.452676 0.000000 3.735275 2.445920 2.841675 2.464013 2.452675 1.417454 1.406025 0.000000 2.840949 5.063556 1.521385 2.594563 2.517494 3.894811 3.829126 4.361197 0.000000 5.063559 2.840947 2.594564 1.521385 3.894813 2.517494 4.361199 3.829125 3.099471 0.000000 2.675299 4.614356 3.458723 3.939115 2.180431 3.443845 1.097441 2.170393 4.697324 5.458378 0.000000 4.614358 2.675297 3.939114 3.458723 3.443845 2.180431 2.170393 1.097442 5.458377 4.697324 2.493715 0.000000 3.935586 5.121103 2.202554 2.747866 3.467113 4.173508 4.660382 4.937839 1.099575 2.660920 5.615201 6.021106 0.000000 2.813339 5.730736 2.183897 3.321864 2.829347 4.532462 4.171988 4.857538 1.110098 3.852661 4.920124 5.931871 1.773998 0.000000 2.790751 5.735192 2.181732 3.327667 2.816210 4.532510 4.159723 4.850068 1.109760 3.870124 4.904603 5.923346 1.774066 1.786910 0.000000 5.730796 2.813136 3.321924 2.183884 4.532494 2.829237 4.857505 4.171895 3.852787 1.110095 5.931835 4.919999 3.376793 4.746783 4.413401 0.000000 5.735139 2.790952 3.327609 2.181744 4.532480 2.816319 4.850103 4.159814 3.869999 1.109763 5.923383 4.904726 3.407431 4.413086 4.775552 1.786911 0.000000 5.121108 3.935587 2.747868 2.202555 4.173512 3.467116 4.937845 4.660385 2.660919 1.099576 6.021111 5.615204 1.894659 3.376701 3.407518 1.774002 1.774061 0.000000 1.014799 6.226357 3.386150 4.577563 2.108510 4.839094 2.644599 4.044111 3.855104 5.957911 2.437512 4.748044 4.950329 3.760503 3.742793 6.592804 6.591515 6.092263 0.000000 1.013292 6.269611 2.695645 4.109889 2.123548 4.873800 3.372602 4.568412 2.481766 5.204877 3.686286 5.516399 3.558052 2.266067 2.271245 5.913276 5.910706 5.044726 1.741749 0.000000 6.269621 1.013292 4.109891 2.695644 4.873807 2.123554 4.568423 3.372613 5.204875 2.481752 5.516411 3.686298 5.044720 5.913108 5.910873 2.266021 2.271261 3.558037 6.928116 6.753976 0.000000 6.226365 1.014799 4.577565 3.386152 4.839101 2.108515 4.044118 2.644607 5.957913 3.855102 4.748052 2.437519 6.092262 6.592750 6.591575 3.760321 3.742969 4.950331 6.657732 6.928112 1.741755 0.000000 C8H12N2 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 0 124.099 AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0106291 1.1794870 0.7505075 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= 3570 NPrTT= 18012 LenC2= 3465 LenP2D= 12416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.21D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.766464453749 -420.846186499944 -0.079722046195 -420.992221098285 -0.146034598341 -420.991340906198 0.000880192087 -420.994004464419 -0.002663558222 -420.994153103946 -0.000148639526 -420.994159069844 -0.000005965898 -420.994160505371 -0.000001435527 -420.994112174055 0.000048331316 -420.994112508719 -0.000000334665 -420.994112500536 0.000000008183 -420.994112513000 -0.000000012464 -420.994112514122 -0.000000001122 -420.994112514204 -0.000000000083 -420.994112514211 -0.000000000007 -420.994112514 15 4.187617544222e+02 -2.009215670454e+03 6.544144434859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105253. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31104628. 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= 7750 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= 4.67D-15 1.45D-09 XBig12= 3.17D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 7.34D+01 3.19D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.57D-01 5.60D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 5.89D-05 9.91D-04. 36 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.67D-09 9.94D-06. 4 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.15D-13 5.69D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 1.45D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.542 0.000 113.985 0.021 0.001 52.716 272.988 0.000 215.727 -0.182 0.002 80.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471S 2017-07-21T12:38:29.000+02:00 -13.98282 -13.98282 -9.91716 -9.91713 -9.88940 -9.88913 -9.88374 -9.88373 -9.87631 -9.87598 -0.81836 -0.81001 -0.73060 -0.68428 -0.65661 -0.61001 -0.59217 -0.51866 -0.51805 -0.47529 -0.44004 -0.43468 -0.42793 -0.38673 -0.37182 -0.35800 -0.35364 -0.34264 -0.33734 -0.32352 -0.30615 -0.30585 -0.27554 -0.27322 -0.20138 -0.18891 -0.12417 -0.00740 0.02128 0.06493 0.07121 0.10207 0.10644 0.12847 0.13324 0.13884 0.14302 0.14825 0.15458 0.16169 0.17093 0.17737 0.20899 0.22111 0.22668 0.24484 0.24920 0.26337 0.27331 0.28765 0.31133 0.32938 0.33250 0.34526 0.34827 0.36952 0.37533 0.39363 0.39609 0.40307 0.41605 0.41725 0.42220 0.43548 0.45035 0.45356 0.46141 0.47171 0.50081 0.54821 0.55698 0.55877 0.57308 0.57416 0.59101 0.65388 0.69478 0.69498 0.73613 0.77228 0.82810 0.85310 0.86415 0.92644 0.94400 0.94646 0.95783 1.01467 1.01547 1.04425 1.06387 1.08929 1.09544 1.11848 1.15840 1.15973 1.19750 1.26394 1.29373 1.29524 1.38573 1.41415 1.41448 1.50963 22.31698 22.60102 22.60102 22.65014 22.65064 22.69102 22.75227 22.83683 31.50794 31.53363 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 N N C C C C C C C C H H H H H H H H H H H H -0.715937 -0.715952 0.169009 0.169003 0.349481 0.349509 -0.443722 -0.443732 -0.846853 -0.846853 0.206102 0.206101 0.224915 0.223222 0.225516 0.223233 0.225503 0.224915 0.294364 0.313901 0.313908 0.294367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.107671 -0.107678 0.169009 0.169003 0.349481 0.349509 -0.237620 -0.237631 -0.173200 -0.173203 0.00000 -3.48263989e-05 1.69864920e-01 4.39591298e-04 1.38541558e+02 6.10034493e-05 1.13985195e+02 2.13733188e-02 8.10703702e-04 5.27160331e+01 -17.8356 -14.5304 -0.0005 0.0004 0.0007 8.8673 50.2839 90.2553 133.3275 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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