Gaussian 09 GINC-KIMIK2072 CBGUSER 000299522 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25871.inp" -scrdir="/scratch/" chk=000299522.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 5 5 6 6 7 7 8 9 9 11 11 11 12 12 12 3 22 4 8 21 10 6 7 11 9 12 8 13 10 10 14 15 16 17 18 19 20 1.401 1.0134 1.2002 1.4106 1.0318 1.4251 1.4281 1.3902 1.4918 1.3854 1.4946 1.4132 1.092 1.4232 1.4201 1.0949 1.0988 1.1014 1.1005 1.0996 1.0985 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 8 2 6 6 7 5 5 9 5 5 8 3 3 7 6 6 10 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 8 21 21 10 7 11 11 9 12 12 8 13 13 7 10 10 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 109.4211 115.569 110.2359 118.6229 119.1378 120.0087 120.3015 119.6895 119.3205 120.5417 120.1378 120.8197 120.6644 118.4664 120.3635 119.8617 119.5717 121.5832 120.5139 117.9017 126.542 114.8028 118.6189 113.0212 111.1477 111.4172 106.8378 107.1124 106.976 111.3176 112.5264 111.4682 106.799 107.5682 106.867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 1 1 21 21 2 2 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 3 3 7 7 6 6 14 14 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 8 8 8 8 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 8 21 7 10 7 10 8 9 9 12 9 12 8 13 8 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 3 10 3 10 4 9 4 9 4 8 4 8 66.9723 -70.9607 24.3077 -160.8915 158.5689 -26.6303 -3.7069 178.5299 0.6813 -179.2784 -179.4993 0.541 0.6314 178.0341 -179.1891 -1.7864 179.6056 -60.2738 58.9357 -0.5744 119.5461 -121.2444 0.0872 179.6892 -179.953 -0.3509 60.4339 -179.7169 -59.6741 -119.5255 0.3237 120.3665 172.1318 -2.684 -5.3269 179.8573 10.8459 -171.4673 -174.3119 3.3749 175.8391 -2.1137 -3.773 178.2742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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= 4278 NPrTT= 22018 LenC2= 4039 LenP2D= 14229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.46D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00750 0.00869 0.00887 0.01510 0.01546 0.01622 0.01754 0.01790 0.01914 0.01976 0.02075 0.02091 0.02113 0.07144 0.07158 0.07206 0.07301 0.09006 0.12807 0.14844 0.15981 0.15999 0.16000 0.16001 0.16007 0.16016 0.16069 0.16246 0.20310 0.22610 0.23137 0.24255 0.24827 0.25000 0.25085 0.28011 0.30896 0.33071 0.33306 0.33551 0.33640 0.33739 0.33795 0.33835 0.33952 0.34267 0.34599 0.37251 0.38771 0.40597 0.41317 0.42480 0.43373 0.45824 0.46275 0.47895 0.51799 0.73379 1.05481 RFO step: Lambda=-5.18990068D-07. 1 2 3 0.00121519 0.00000410 0.00000000 0.00000364 0.00000099 0.00000099 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 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 2.74939 1.88289 2.50454 2.59687 1.99121 2.65522 2.73826 2.65280 2.86313 2.63729 2.86732 2.69387 2.06502 2.75413 2.70551 2.07029 2.08261 2.09168 2.09164 2.09177 2.08369 2.09217 1.82354 2.04016 2.10143 2.02195 2.02201 2.10668 2.08995 2.08654 2.06450 2.10800 2.11062 2.11657 2.10138 2.06519 2.15373 2.06195 2.06749 2.13637 2.11678 2.03000 2.19095 2.01733 2.07373 1.94860 1.93991 1.94105 1.88575 1.88702 1.85795 1.95066 1.93628 1.95096 1.87983 1.86299 1.87928 2.16426 -1.50416 -0.28974 2.85717 -2.92855 0.21836 0.06920 -3.12531 -0.01889 3.13438 3.11727 -0.01264 -0.01246 3.11834 3.13456 -0.01783 -3.13982 -1.03283 1.03396 -0.00360 2.10339 -2.11300 0.01747 -3.11512 -3.13582 0.01478 1.03189 3.13025 -1.05507 -2.09772 0.00064 2.09851 -3.09212 0.04413 0.06005 -3.08688 -0.10424 3.09183 3.04240 -0.04471 -3.07811 0.01434 0.05490 -3.13584 -0.00040 -0.00006 -0.00017 0.00004 0.00011 0.00008 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00012 -0.00008 0.00008 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00009 0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00013 -0.00008 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00109 -0.00006 -0.00004 0.00016 0.00073 -0.00045 0.00036 -0.00011 -0.00019 -0.00013 -0.00006 -0.00006 0.00004 0.00022 0.00028 0.00003 0.00009 0.00004 0.00003 0.00003 0.00009 0.00005 0.00034 0.00022 0.00212 -0.00044 -0.00003 -0.00014 -0.00005 0.00019 0.00018 -0.00021 0.00004 -0.00016 0.00038 -0.00022 0.00009 -0.00060 0.00051 0.00011 -0.00004 -0.00007 0.00009 0.00045 -0.00052 0.00004 0.00013 0.00011 -0.00016 -0.00010 -0.00004 0.00012 0.00004 0.00011 -0.00011 -0.00002 -0.00016 0.00420 0.00790 0.00276 0.00191 -0.00155 -0.00239 -0.00002 0.00045 0.00018 -0.00019 0.00002 -0.00035 -0.00038 0.00017 -0.00022 0.00033 -0.00001 -0.00009 0.00002 -0.00016 -0.00025 -0.00014 -0.00007 -0.00034 0.00030 0.00003 -0.00046 -0.00050 -0.00060 -0.00084 -0.00087 -0.00097 -0.00037 0.00047 -0.00091 -0.00007 0.00096 0.00045 0.00016 -0.00035 -0.00031 0.00015 -0.00005 0.00041 -0.00051 -0.00005 0.00016 -0.00042 0.00021 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00004 0.00008 -0.00003 0.00004 -0.00011 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00029 0.00002 0.00061 -0.00043 -0.00005 0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00006 0.00010 0.00000 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00012 -0.00021 0.00007 -0.00002 -0.00007 -0.00001 0.00008 0.00004 -0.00002 0.00003 -0.00001 -0.00013 0.00006 -0.00001 0.00006 0.00080 0.00107 -0.00065 -0.00010 -0.00121 -0.00066 0.00045 0.00002 -0.00011 0.00012 0.00006 0.00028 0.00040 0.00026 0.00023 0.00009 -0.00022 -0.00018 -0.00026 -0.00006 -0.00001 -0.00009 -0.00007 0.00035 -0.00030 0.00012 -0.00040 -0.00032 -0.00033 -0.00018 -0.00009 -0.00010 0.00005 -0.00050 0.00019 -0.00036 -0.00065 -0.00021 -0.00013 0.00031 0.00036 -0.00003 -0.00004 -0.00043 -0.00160 -0.00011 0.00012 -0.00026 0.00095 -0.00043 0.00036 -0.00015 -0.00016 -0.00016 -0.00003 0.00002 0.00001 0.00026 0.00017 0.00003 0.00005 0.00003 0.00002 0.00002 0.00006 0.00004 0.00064 0.00024 0.00273 -0.00087 -0.00008 -0.00010 -0.00006 0.00016 0.00019 -0.00020 0.00001 -0.00020 0.00032 -0.00012 0.00009 -0.00057 0.00048 0.00009 -0.00006 -0.00003 0.00022 0.00024 -0.00045 0.00002 0.00007 0.00010 -0.00007 -0.00006 -0.00006 0.00015 0.00003 -0.00001 -0.00005 -0.00002 -0.00009 0.00500 0.00897 0.00211 0.00181 -0.00275 -0.00305 0.00043 0.00047 0.00007 -0.00007 0.00008 -0.00006 0.00002 0.00043 0.00001 0.00042 -0.00023 -0.00027 -0.00024 -0.00022 -0.00026 -0.00023 -0.00014 0.00001 0.00000 0.00015 -0.00087 -0.00082 -0.00093 -0.00101 -0.00096 -0.00108 -0.00032 -0.00003 -0.00073 -0.00043 0.00031 0.00024 0.00003 -0.00004 0.00006 0.00012 -0.00009 -0.00003 2.74779 1.88277 2.50466 2.59661 1.99216 2.65479 2.73862 2.65266 2.86297 2.63713 2.86729 2.69389 2.06503 2.75439 2.70568 2.07032 2.08266 2.09171 2.09166 2.09179 2.08374 2.09221 1.82418 2.04039 2.10415 2.02108 2.02193 2.10658 2.08990 2.08670 2.06469 2.10780 2.11063 2.11637 2.10170 2.06507 2.15382 2.06138 2.06797 2.13646 2.11672 2.02997 2.19117 2.01757 2.07327 1.94862 1.93997 1.94115 1.88567 1.88696 1.85789 1.95081 1.93631 1.95095 1.87978 1.86296 1.87919 2.16925 -1.49519 -0.28763 2.85898 -2.93130 0.21531 0.06963 -3.12484 -0.01882 3.13431 3.11735 -0.01271 -0.01244 3.11877 3.13457 -0.01741 -3.14005 -1.03310 1.03373 -0.00382 2.10313 -2.11323 0.01733 -3.11511 -3.13582 0.01493 1.03102 3.12943 -1.05600 -2.09873 -0.00032 2.09743 -3.09244 0.04411 0.05932 -3.08731 -0.10393 3.09207 3.04243 -0.04475 -3.07805 0.01445 0.05481 -3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000055 0.008534 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.503227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 11 11 11 12 12 12 3 22 4 8 21 10 6 7 11 9 12 8 13 10 10 14 15 16 17 18 19 20 1.4549 0.9964 1.3253 1.3742 1.0537 1.4051 1.449 1.4038 1.5151 1.3956 1.5173 1.4255 1.0928 1.4574 1.4317 1.0956 1.1021 1.1069 1.1068 1.1069 1.1026 1.1071 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 1 1 8 2 6 6 7 5 5 9 5 5 8 3 3 7 6 6 10 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 8 21 21 10 7 11 11 9 12 12 8 13 13 7 10 10 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 104.4811 116.8925 120.4029 115.8494 115.8527 120.704 119.7456 119.5497 118.2874 120.7796 120.9296 121.2705 120.4001 118.3266 123.3998 118.1409 118.4585 122.4053 121.2825 116.3104 125.5323 115.5846 118.8159 111.6465 111.1485 111.2142 108.0454 108.118 106.4529 111.7645 110.9408 111.7817 107.7063 106.7412 107.6751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 1 1 21 21 2 2 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 3 3 7 7 6 6 14 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 8 8 8 8 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 8 21 7 10 7 10 8 9 9 12 9 12 8 13 8 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 3 10 3 10 4 9 4 9 4 8 4 124.0027 -86.1822 -16.6009 163.7039 -167.7936 12.5113 3.9651 -179.067 -1.0821 179.587 178.6065 -0.7245 -0.7139 178.6675 179.597 -1.0217 -179.8984 -59.1769 59.2418 -0.2062 120.5153 -121.066 1.0009 -178.4831 -179.6692 0.8468 59.1229 179.35 -60.4511 -120.1903 0.0368 120.2357 -177.1656 2.5287 3.4406 -176.8652 -5.9726 177.1487 174.3169 -2.5617 -176.3625 0.8215 3.1456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.962217 0.000000 1.400967 2.693939 0.000000 4.315355 1.200199 2.983484 0.000000 4.167382 5.006175 3.720565 4.246594 0.000000 5.029558 4.700810 4.233125 3.693045 1.428115 0.000000 2.779596 4.259573 2.449999 3.799757 1.390155 2.440874 0.000000 2.378746 2.859297 1.410620 2.543902 2.437800 2.828582 1.413236 0.000000 4.817742 3.499941 3.733506 2.396949 2.428310 1.385427 2.801851 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0.03966 0.14212 -0.06213 -0.01637 -0.01729 0.05162 -0.00482 -0.03653 -0.05066 -0.00820 0.00958 -0.00669 0.02416 0.01203 -0.02478 -0.05137 0.01246 0.00037 0.01822 0.02988 0.00839 0.00903 -0.02986 -0.03697 0.01100 0.01749 -0.05192 -0.03318 0.08714 -0.03983 0.03272 -0.00748 -0.03315 0.05332 -0.00010 -0.05513 -0.01676 -0.02861 0.00348 -0.01824 -0.04077 -0.04714 0.16000 -0.00573 -0.00860 0.00194 0.12676 0.03983 -0.04552 0.09415 0.02561 -0.35600 -0.02625 -0.07890 0.03745 -0.11106 -0.59392 0.13752 0.57177 0.09771 0.10892 -0.52144 -0.52352 0.23251 0.04056 -0.20679 0.05830 0.13567 0.13243 -0.19254 -0.18716 0.35884 0.04608 -0.02318 -0.00142 0.02217 0.09306 -0.02656 -0.01579 0.04252 0.61793 0.13719 0.00806 -0.00081 0.00027 0.00121 -0.00021 -0.00055 -0.00595 -0.00269 0.00330 0.00677 -0.02566 0.00398 0.00068 0.00009 0.00019 0.00003 -0.00031 0.00056 0.00055 0.00018 0.00025 -0.00029 0.00023 0.00018 -0.00042 0.00188 -0.01403 -0.01618 0.00940 -0.01600 -0.01011 0.01789 0.03527 0.04399 -0.00331 -0.11000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 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 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 1.13248 0.85926 0.96244 0.92415 1.38775 0.97412 1.03472 0.54155 0.30815 0.27381 1.13252 0.85907 0.97758 0.90149 1.03686 1.37431 0.95557 0.20783 0.43804 0.35098 1.15942 0.83077 0.85275 0.78791 0.99940 0.81471 1.18638 0.12702 0.06721 0.45229 1.16009 0.82977 0.93744 0.77073 0.88718 1.17724 0.74128 -0.00529 0.26409 0.21737 1.17442 0.81385 0.76295 0.38929 0.92552 0.92169 0.73243 -0.10246 -0.23008 0.19405 1.17432 0.81394 0.75328 0.37382 0.91665 0.90818 0.78827 -0.07045 -0.25934 0.21270 1.17428 0.81401 0.74566 0.54617 0.90438 0.94540 0.80498 0.14403 0.23605 0.26560 1.17440 0.81388 0.76943 0.34995 0.86142 0.93216 0.78328 -0.04321 -0.10774 0.18535 1.17439 0.81392 0.75609 0.56717 0.92102 0.95695 0.73813 0.18932 0.19407 0.22714 1.17430 0.81382 0.76156 0.39389 0.90212 0.86906 0.84547 -0.00271 0.05789 0.24439 1.17415 0.81429 0.72385 0.73228 0.90890 0.91821 0.92668 0.18564 0.21604 0.22272 1.17415 0.81429 0.72335 0.72804 0.89559 0.92937 0.92630 0.16609 0.24045 0.22170 0.51150 0.20183 0.51130 0.22392 0.51308 0.24403 0.50832 0.25588 0.50896 0.25816 0.51094 0.26069 0.51320 0.24508 0.51125 0.26266 0.47964 0.19889 0.47802 0.17963 -4.0572 -2.2114 -2.3368 5.1780 -69.1926 -74.6638 -69.7647 -5.0077 -5.6828 5.1097 2.0145 -3.4568 1.4424 -5.0077 -5.6828 5.1097 -22.3152 1.0518 -7.8706 -26.3239 -13.7876 -15.6889 9.1733 -1.5047 -13.0422 10.6189 -1835.6364 -982.9263 -93.2410 -41.5198 -59.8175 -12.2526 7.9592 -32.6491 -15.9872 -516.4134 -299.1175 -167.1717 15.7813 -36.9075 -6.0897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.863004 0.000000 1.454917 2.540640 0.000000 4.338191 1.325346 2.925503 0.000000 4.241780 5.037033 3.738679 4.249276 0.000000 5.122686 4.786832 4.256383 3.706579 1.449024 0.000000 2.841806 4.248348 2.465226 3.801598 1.403802 2.479437 0.000000 2.411203 2.831211 1.374203 2.545295 2.465837 2.883816 1.425537 0.000000 4.888434 3.596746 3.727435 2.400299 2.442133 1.395593 2.827352 2.487024 0.000000 3.732699 2.314058 2.429345 1.405080 2.850406 2.477696 2.477154 1.457422 1.431696 0.000000 5.170550 6.528084 4.987454 5.763198 1.515104 2.563928 2.522714 3.845962 3.829449 4.365414 0.000000 6.606624 6.123587 5.773374 4.929915 2.579181 1.517320 3.867824 4.401037 2.535099 3.867972 2.977281 0.000000 2.493271 4.927540 2.707605 4.698150 2.171940 3.472818 1.092760 2.169008 3.919795 3.462695 2.730016 4.749229 0.000000 5.836637 3.860533 4.580050 2.540861 3.452806 2.176177 3.922034 3.459221 1.095552 2.154160 4.734588 2.768597 5.014247 0.000000 4.838613 6.856256 4.964434 6.274325 2.177606 3.490293 2.621365 4.045937 4.618949 4.879570 1.102070 4.070851 2.361803 5.608509 0.000000 5.853071 7.057545 5.678359 6.216224 2.175037 2.872670 3.260759 4.500893 4.176315 4.868712 1.106868 2.928883 3.499450 4.964354 1.787585 0.000000 5.934812 7.093540 5.662274 6.260065 2.175846 2.874125 3.264646 4.500786 4.190364 4.883991 1.106848 2.920583 3.513615 4.985867 1.788391 1.773203 0.000000 6.967641 6.771011 6.284960 5.610425 2.901394 2.184733 4.230318 4.923408 3.274766 4.525920 2.932096 1.106919 4.991357 3.538468 3.995956 2.473062 3.027711 0.000000 7.240964 6.151174 6.248225 4.866690 3.494602 2.171172 4.650051 4.909524 2.634041 4.065061 4.068506 1.102640 5.620802 2.403747 5.154851 3.987973 3.988613 1.784238 0.000000 7.028794 6.784476 6.257206 5.634593 2.910582 2.185108 4.233093 4.911995 3.275372 4.523746 2.960295 1.107129 5.005426 3.546115 4.021083 3.076076 2.492681 1.776799 1.784052 0.000000 2.186038 1.708814 1.053705 2.498199 4.527061 4.788618 3.373045 2.064318 3.978204 2.554768 5.874969 6.281767 3.730411 4.638636 5.941623 6.500889 6.541338 6.829783 6.600488 6.850534 0.000000 0.996381 4.249372 1.958203 4.844694 4.834761 5.735925 3.444377 3.027184 5.495038 4.315367 5.702210 7.212165 3.013510 6.428426 5.301808 6.494186 6.348882 7.655542 7.850301 7.524557 2.577889 0.000000 1.4073767 0.6998074 0.4713348 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= 137 137 137 137 137 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 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= 4278 NPrTT= 22018 LenC2= 4032 LenP2D= 14154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.66D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.734376020996 -569.808458496824 -0.074082475828 -569.902325331006 -0.093866834183 -569.597561497022 0.304763833984 -569.918427892323 -0.320866395300 -569.947008495439 -0.028580603117 -569.949436754468 -0.002428259029 -569.949786688136 -0.000349933669 -569.949793479471 -0.000006791335 -569.949796403611 -0.000002924140 -569.949888664599 -0.000092260989 -569.949888753835 -0.000000089236 -569.949888836366 -0.000000082531 -569.949888966013 -0.000000129647 -569.949888986919 -0.000000020905 -569.949888988164 -0.000000001245 -569.949888988337 -0.000000000173 -569.949888988347 -0.000000000010 -569.949888988347 0.000000000000 -569.949888988 19 5.680148563554e+02 -2.695995174841e+03 8.755356537319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59624130e+00 -8.70029346e-01 -9.19366560e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003806727 -0.038558447 -0.012368892 0.128141184 -0.046420077 0.004361719 -0.004014298 0.023214403 -0.011294829 -0.121291362 0.055207085 -0.004601477 -0.001125136 0.001772362 -0.002131310 -0.004352536 0.002184242 0.000888878 0.009632075 -0.007868513 0.000188675 0.018516559 -0.007445971 0.008004228 0.008152025 0.005111845 -0.001073376 -0.008333108 0.004962168 0.002402886 -0.008400094 -0.007717269 0.000034099 -0.008736264 0.004745074 0.000491893 -0.000442033 -0.000842108 0.000512340 0.002371083 0.000544904 -0.000818707 0.002941443 -0.001841711 -0.000096396 -0.003450912 0.001275439 0.002018850 -0.003384613 0.001588080 -0.002569316 -0.004372690 -0.002092866 0.002484410 0.002280692 0.002782044 0.000165818 -0.004123545 -0.001923774 -0.003228412 -0.002828238 0.011072329 0.009161993 -0.000986961 0.000250763 0.007466926 0.128141184 0.024676040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.975860662012 -569.975871818636 -0.000011156623 -569.975832738348 0.000039080288 -569.975885083350 -0.000052345002 -569.975887676022 -0.000002592672 -569.975887764075 -0.000000088053 -569.975887778512 -0.000000014437 -569.975887779200 -0.000000000688 -569.975887779297 -0.000000000098 -569.975887779315 -0.000000000018 -569.975887779 10 5.673237153175e+02 -2.680937007830e+03 8.685973060909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.826990 -18.778371 -14.078173 -14.070843 -9.977776 -9.945064 -9.941130 -9.925651 -9.919932 -9.917146 -9.907957 -9.902579 -1.008547 -0.993334 -0.836580 -0.787125 -0.743975 -0.702262 -0.671935 -0.631676 -0.593774 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22.529634 22.598216 22.608854 22.635659 22.660525 22.698335 22.776317 31.462061 31.468157 41.407820 41.489956 29.119023 29.118227 22.046423 22.047441 15.954785 15.952455 15.955878 15.955400 15.953598 15.953579 15.955578 15.955996 2.443388 2.524896 2.030221 1.719774 1.893608 1.595422 1.655628 1.623705 1.881922 1.445160 1.609017 1.729170 1.694823 1.442632 1.801593 1.343809 1.239066 1.410899 1.554513 1.535995 1.027682 1.286629 1.207570 1.519130 1.626699 1.482001 1.971443 1.941309 1.804805 1.437164 1.724836 2.488969 2.147815 1.669236 1.827141 2.489905 1.945941 1.138395 1.598661 1.650098 1.323932 1.431479 1.450935 1.250560 1.035081 1.173360 1.869137 1.518782 0.808744 1.539704 1.506360 1.837513 1.210647 1.376980 1.616968 1.582699 1.788238 1.323313 1.547444 1.907260 2.629140 2.016137 1.387076 2.176972 1.701344 1.558563 2.006284 2.013567 1.659848 1.701565 2.127401 2.452681 2.277425 2.011674 1.769379 2.537996 2.046648 1.776097 1.772207 2.172053 2.070800 3.021914 2.454658 2.991258 2.562408 2.433593 2.423657 2.080491 2.397588 2.387516 2.490748 2.336480 2.630841 3.147645 2.675338 2.569556 2.841906 2.756856 2.539433 2.920375 2.921910 2.959965 2.927592 2.786543 2.764964 2.829086 2.556571 2.746660 2.661882 2.761233 2.737596 3.063805 3.918286 4.077305 4.531068 4.967452 57.415771 57.417795 57.409986 57.394197 57.402180 57.384115 57.398045 57.383626 80.067330 80.066161 105.853427 105.846116 5.673237153175D+02 PT1404.200S 2018-04-19T21:13:06.000+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 N N C C C C C C C C H H H H H H H H H H -0.398447 -0.234246 -0.277862 0.020087 0.418345 0.388626 -0.580557 0.281100 -0.538196 -0.059798 -0.822740 -0.819327 0.286665 0.264777 0.242885 0.235802 0.232875 0.228376 0.241723 0.226089 0.321468 0.342354 0.00000 -9.94506 -9.94113 -9.92565 -9.91993 -9.91715 -9.90796 -9.90258 -1.00855 -0.99333 -0.83658 -0.78712 -0.74397 -0.70226 -0.67193 -0.63168 -0.59377 -0.56520 -0.54075 -0.50939 -0.46678 -0.44559 -0.43338 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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 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 -18.82699 -18.77837 -14.07817 -14.07084 -9.97778 -9.94506 -9.94113 -9.92565 -9.91993 -9.91715 -9.90796 -9.90258 -1.00855 -0.99333 -0.83658 -0.78712 -0.74397 -0.70226 -0.67193 -0.63168 -0.59377 -0.56520 -0.54075 -0.50939 -0.46678 -0.44559 -0.43338 -0.40698 -0.40030 -0.39587 -0.39464 -0.37387 -0.36639 -0.35928 -0.35420 -0.33319 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 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 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 1.13254 0.85922 0.96612 0.93502 1.32532 0.88776 1.15744 0.48631 0.24311 0.39648 1.13270 0.85900 0.98062 0.94006 0.98795 1.28930 1.01753 0.26785 0.43104 0.41356 1.15941 0.83080 0.84738 0.78333 1.02245 0.80395 1.17106 0.18459 0.11179 0.45012 1.16030 0.82965 0.94130 0.82092 0.83971 1.13313 0.75717 0.01032 0.25388 0.24670 1.17447 0.81388 0.76236 0.42271 0.91781 0.91199 0.72101 -0.09979 -0.23018 0.19950 1.17437 0.81398 0.75149 0.40405 0.90674 0.89621 0.78561 -0.07313 -0.24297 0.21494 1.17429 0.81405 0.74562 0.55024 0.89457 0.94096 0.80835 0.17212 0.21531 0.26558 1.17443 0.81391 0.77288 0.32830 0.86704 0.92434 0.77363 -0.06222 -0.15901 0.17516 1.17440 0.81395 0.75552 0.57260 0.91174 0.95254 0.74366 0.16712 0.18854 0.23160 1.17434 0.81388 0.76427 0.39370 0.89950 0.86087 0.83993 -0.00706 0.06592 0.24237 1.17418 0.81430 0.72321 0.74090 0.90068 0.91254 0.92310 0.18601 0.21262 0.22301 1.17419 0.81431 0.72242 0.73596 0.88516 0.92496 0.92211 0.16873 0.23700 0.22272 0.51102 0.21560 0.51080 0.22593 0.51168 0.24938 0.50627 0.26000 0.50641 0.26192 0.50815 0.26566 0.51128 0.24976 0.50807 0.26562 0.45036 0.19536 0.48142 0.14630 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 N N C C C C C C C C H H H H H H H H H H -0.389329 -0.319620 -0.364891 0.006914 0.406249 0.368712 -0.581088 0.391555 -0.511676 -0.047699 -0.810567 -0.807558 0.273379 0.263261 0.238934 0.233729 0.231664 0.226191 0.238962 0.226313 0.354280 0.372284 0.00000 -1.44484028e+00 -1.41790301e+00 -6.54331674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6724 -3.6039 -1.6631 5.4075 -66.4426 -70.1585 -71.6033 -11.4591 -4.7182 3.9937 2.9588 -0.7570 -2.2018 -11.4591 -4.7182 3.9937 -12.9045 -17.3965 2.3354 -7.8333 -37.3573 -13.2515 6.9470 -0.3688 -15.2316 9.7667 -1862.0664 -916.2681 -94.0347 -110.0790 -56.7481 -70.0685 4.8716 -18.3161 -31.1912 -466.9415 -316.5486 -174.6348 18.1181 -50.0127 -1.0799 0 -569.9758878 8.922E-9 1.05E-4 2.1998267,-0.5628357,-1.636991,-8.5195658,-3.5078816,2.9692476 C01 [X(C8H10N2O2)] -1.4448403 -1.417903 -0.6543317 @ -0.000089424 0.000379349 -0.000181317 -0.000145539 0.000085858 0.000018122 0.000076947 -0.000629145 0.000120521 0.000171188 -0.000005487 -0.000000936 -0.000027128 -0.000076748 -0.000007374 0.000028632 0.000072810 0.000005351 0.000035860 -0.000016592 0.000004103 -0.000118167 0.000046491 0.000019195 -0.000006476 -0.000024062 -0.000017454 0.000046654 -0.000021846 -0.000000184 0.000022644 0.000033474 0.000003857 0.000008862 -0.000015161 0.000011794 0.000009000 -0.000003681 -0.000009035 0.000000074 0.000008802 0.000004410 0.000002495 -0.000009859 -0.000001817 -0.000010070 0.000002033 0.000007564 -0.000013165 0.000003788 -0.000000950 -0.000010945 -0.000000693 0.000006865 0.000005245 0.000016218 0.000005785 -0.000004723 0.000001592 -0.000006320 0.000026735 0.000156333 -0.000041694 -0.000008702 -0.000003475 0.000059514 156.09779999999995 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000299522 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26539.inp" -scrdir="/scratch/" chk=000299522-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 000299522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000614 0.000111 0.006395 0.001831 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.373490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.0400889671 140 328 140 44 44 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.863004 0.000000 1.454917 2.540640 0.000000 4.338190 1.325345 2.925503 0.000000 4.241780 5.037033 3.738679 4.249275 0.000000 5.122686 4.786831 4.256382 3.706579 1.449024 0.000000 2.841806 4.248349 2.465226 3.801598 1.403802 2.479437 0.000000 2.411203 2.831211 1.374203 2.545295 2.465837 2.883816 1.425538 0.000000 4.888435 3.596747 3.727435 2.400299 2.442133 1.395593 2.827352 2.487024 0.000000 3.732699 2.314058 2.429345 1.405079 2.850406 2.477696 2.477155 1.457422 1.431696 0.000000 5.170550 6.528084 4.987454 5.763199 1.515104 2.563928 2.522714 3.845962 3.829449 4.365415 0.000000 6.606624 6.123587 5.773374 4.929916 2.579181 1.517320 3.867824 4.401038 2.535099 3.867973 2.977281 0.000000 2.493271 4.927540 2.707605 4.698150 2.171940 3.472818 1.092760 2.169008 3.919795 3.462696 2.730016 4.749230 0.000000 5.836637 3.860533 4.580049 2.540861 3.452806 2.176177 3.922035 3.459221 1.095552 2.154160 4.734589 2.768597 5.014248 0.000000 4.838614 6.856256 4.964434 6.274325 2.177607 3.490294 2.621365 4.045937 4.618949 4.879571 1.102070 4.070851 2.361803 5.608509 0.000000 5.853071 7.057545 5.678358 6.216225 2.175037 2.872671 3.260759 4.500893 4.176315 4.868713 1.106868 2.928884 3.499451 4.964355 1.787584 0.000000 5.934812 7.093541 5.662274 6.260065 2.175847 2.874125 3.264646 4.500787 4.190364 4.883992 1.106848 2.920584 3.513615 4.985868 1.788391 1.773204 0.000000 6.967641 6.771011 6.284960 5.610426 2.901394 2.184733 4.230318 4.923408 3.274767 4.525921 2.932096 1.106919 4.991357 3.538468 3.995956 2.473062 3.027711 0.000000 7.240964 6.151173 6.248224 4.866690 3.494602 2.171172 4.650051 4.909525 2.634040 4.065062 4.068506 1.102640 5.620803 2.403747 5.154851 3.987974 3.988613 1.784239 0.000000 7.028793 6.784475 6.257205 5.634593 2.910581 2.185107 4.233093 4.911995 3.275371 4.523746 2.960295 1.107129 5.005426 3.546115 4.021083 3.076076 2.492681 1.776799 1.784053 0.000000 2.186038 1.708815 1.053705 2.498199 4.527061 4.788618 3.373045 2.064318 3.978205 2.554768 5.874969 6.281768 3.730411 4.638636 5.941624 6.500889 6.541339 6.829783 6.600488 6.850534 0.000000 0.996381 4.249372 1.958203 4.844693 4.834761 5.735926 3.444377 3.027184 5.495039 4.315367 5.702211 7.212165 3.013510 6.428426 5.301809 6.494187 6.348883 7.655542 7.850302 7.524557 2.577889 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,9,5,6,8,10,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2;;s5;s5;s3s7;s6;s4s8s9;s5;s6;s7;s9;s11;s11;s11;s12;s12;s12;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4073765 0.6998074 0.4713347 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= 4278 NPrTT= 22018 LenC2= 4032 LenP2D= 14154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.66D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.769537971382 -569.833667055211 -0.064129083829 -569.839897871489 -0.006230816278 -569.393053394918 0.446844476571 -569.935262816498 -0.542209421581 -569.949535187225 -0.014272370726 -569.974461235247 -0.024926048022 -569.975611143051 -0.001149907804 -569.975888111797 -0.000276968746 -569.975919501225 -0.000031389428 -569.975922375631 -0.000002874406 -569.975864665631 0.000057710000 -569.975864609344 0.000000056286 -569.975864769659 -0.000000160315 -569.975864802206 -0.000000032547 -569.975864899498 -0.000000097291 -569.975864901685 -0.000000002187 -569.975864902131 -0.000000000446 -569.975864902169 -0.000000000038 -569.975864902177 -0.000000000009 -569.975864902 20 5.673237708324e+02 -2.680936986231e+03 8.685972615289e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 6.11D+02 2.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 3.60D+02 4.05D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 1.57D+00 2.07D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.05D-03 3.73D-03. 45 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.36D-07 3.05D-05. 6 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 9.82D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 2.10D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.939 -3.884 133.881 2.370 2.124 55.425 396.284 -47.890 340.981 3.625 7.474 88.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706S 2018-04-19T21:16:20.000+02:00 -18.82699 -18.77838 -14.07817 -14.07084 -9.97777 -9.94507 -9.94113 -9.92565 -9.91993 -9.91715 -9.90796 -9.90258 -1.00855 -0.99334 -0.83658 -0.78712 -0.74397 -0.70226 -0.67193 -0.63168 -0.59378 -0.56520 -0.54075 -0.50939 -0.46678 -0.44559 -0.43338 -0.40698 -0.40030 -0.39587 -0.39464 -0.37387 -0.36639 -0.35928 -0.35420 -0.33319 -0.32418 -0.32000 -0.30008 -0.28625 -0.26703 -0.23882 -0.19646 -0.16911 -0.12420 -0.04145 -0.02568 -0.00900 0.04999 0.07368 0.08849 0.09587 0.10615 0.10983 0.12845 0.13223 0.13286 0.15535 0.16016 0.16560 0.18727 0.18967 0.19489 0.21451 0.22895 0.24181 0.24562 0.26931 0.27193 0.27815 0.28483 0.33528 0.34101 0.34447 0.35804 0.36516 0.36807 0.37101 0.37482 0.39121 0.39658 0.40545 0.41125 0.43689 0.45008 0.45776 0.46351 0.46913 0.50592 0.51869 0.52568 0.56416 0.57594 0.58959 0.60459 0.61957 0.63841 0.67279 0.68537 0.70352 0.71749 0.75117 0.78828 0.80450 0.84688 0.85511 0.86974 0.90570 0.95882 0.96611 0.99386 0.99833 1.02618 1.04838 1.05613 1.08728 1.09955 1.11556 1.14303 1.17829 1.18374 1.28045 1.35569 1.36987 1.42220 1.44247 1.52057 1.65790 22.27108 22.52964 22.59822 22.60886 22.63566 22.66053 22.69834 22.77632 31.46206 31.46816 41.40782 41.48995 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 N N C C C C C C C C H H H H H H H H H H -0.389348 -0.319628 -0.364831 0.006938 0.406283 0.368707 -0.581007 0.391356 -0.511629 -0.047654 -0.810574 -0.807611 0.273371 0.263272 0.238936 0.233722 0.231645 0.226202 0.238972 0.226314 0.354276 0.372289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.017059 -0.319628 -0.010555 0.006938 0.406283 0.368707 -0.307636 0.391356 -0.248358 -0.047654 -0.106271 -0.116123 0.00000 -1.38693774e+00 1.52830185e+00 5.16866246e-01 1.71938818e+02 -3.88383473e+00 1.33880528e+02 2.36962415e+00 2.12370400e+00 5.54252014e+01 -12.1997 -3.6435 0.0000 0.0005 0.0007 5.7578 83.1368 113.5340 120.0527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.1323 113.5072 120.0497 149.4961 185.0698 188.8903 220.1787 240.8459 281.8727 295.5111 318.6513 352.4200 393.9377 410.9813 467.5656 481.7500 517.8245 611.4424 624.8842 709.2763 725.3096 759.1151 794.5616 844.3126 879.9359 901.9456 905.9653 1001.3031 1010.4518 1032.7829 1051.3463 1109.3559 1144.3445 1180.6762 1218.6926 1244.6427 1276.9671 1288.5128 1367.0013 1391.1209 1402.7829 1412.4172 1441.4440 1458.5322 1472.9342 1475.1225 1477.8293 1503.3329 1530.6611 1639.8490 2971.6609 2974.8487 3043.5715 3047.7403 3059.9203 3088.7210 3095.8464 3149.0815 3172.2990 3491.0775 3.9293 1.2757 2.5712 3.4740 2.2374 1.4688 2.1213 3.8890 2.2670 2.6054 4.4614 4.7365 5.1452 4.8790 3.7075 4.5552 6.2966 4.0613 4.0317 5.3222 3.4807 5.6411 1.5076 2.3427 1.3635 2.0019 2.1323 1.4244 1.5458 1.4658 1.6373 4.1676 2.3140 2.1001 4.1098 1.6476 1.9622 1.5662 2.8767 1.2380 1.2920 2.7843 1.8649 1.0476 1.8514 1.0724 1.1794 4.2557 3.7452 6.9315 1.0381 1.0381 1.0971 1.0961 1.0853 1.0981 1.0982 1.0917 1.0912 1.0682 0.0160 0.0097 0.0218 0.0457 0.0452 0.0309 0.0606 0.1329 0.1061 0.1341 0.2669 0.3466 0.4704 0.4855 0.4775 0.6229 0.9948 0.8946 0.9276 1.5775 1.0788 1.9153 0.5608 0.9839 0.6220 0.9595 1.0311 0.8414 0.9299 0.9212 1.0663 3.0219 1.7854 1.7248 3.5964 1.5038 1.8852 1.5320 3.1673 1.4116 1.4980 3.2726 2.2830 1.3131 2.3666 1.3749 1.5176 5.6667 5.1699 10.9821 5.4014 5.4129 5.9876 5.9989 5.9871 6.1721 6.2017 6.3783 6.4701 7.6702 2.2826 1.2642 0.8227 0.0771 1.1676 1.3204 53.5869 0.5426 79.0476 10.9169 11.7812 7.9047 3.9006 18.4103 1.3513 3.3664 2.6845 5.3310 2.0826 20.1885 0.2839 32.9373 158.0194 20.9327 14.7174 61.6385 53.0976 32.2826 2.0844 21.2801 0.0608 13.9422 204.2303 1.4377 164.2464 11.2150 11.6808 7.9484 46.5980 12.9322 22.8427 1.0456 1.6158 1.3975 15.6882 31.2372 0.7724 137.8192 39.5314 83.4094 38.0844 21.1725 27.7439 10.1856 50.5448 23.4110 13.9189 4.3859 1.8441 33.6976 8 8 7 7 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