Gaussian 09 GINC-KIMIK2033 CBGUSER 000146683 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2607.inp" -scrdir="/scratch/" chk=000146683.chk nprocshared=4 mem=7GB #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 000146683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 R23 1 1 2 3 4 4 4 5 5 6 7 7 9 9 10 10 11 12 12 13 13 14 15 8 11 6 6 7 8 16 8 14 11 9 10 12 17 13 18 14 15 19 15 20 21 22 1.7116 1.715 1.265 1.265 1.4104 1.3686 1.0173 1.3094 1.3812 1.3994 1.3949 1.395 1.3949 1.0871 1.3949 1.0847 1.3792 1.3948 1.086 1.3949 1.0862 1.0824 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 8 2 2 3 4 4 9 1 1 4 7 7 12 7 7 13 1 1 6 9 9 15 10 10 15 5 5 11 12 12 13 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 8 16 16 14 3 11 11 9 10 10 4 5 5 12 17 17 13 18 18 6 14 14 15 19 19 15 20 20 11 21 21 13 22 22 88.9147 129.9916 112.9894 116.9651 108.5195 120.3924 119.8083 119.7993 120.0189 119.9869 119.9942 118.9971 117.0546 123.9483 120.0118 120.7349 119.2533 119.9913 122.6517 117.3142 120.3399 109.5946 130.0655 119.9915 120.0134 119.9951 120.0031 120.0314 119.9633 115.9166 118.6559 125.4275 120.0082 120.004 119.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 11 11 8 8 8 8 16 16 7 7 16 16 14 14 8 8 2 2 3 3 4 4 10 10 4 4 9 9 7 7 17 17 7 7 18 18 1 1 6 6 9 9 19 19 10 10 20 20 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 11 11 7 7 7 7 8 8 8 8 8 8 14 14 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 6 14 9 10 9 10 1 5 1 5 1 4 11 21 1 14 1 14 12 17 12 17 13 18 13 18 15 19 15 19 15 20 15 20 5 21 5 21 13 22 13 22 12 22 12 22 -179.989 0.0016 -179.9891 0.0012 -156.6127 23.4151 20.5921 -159.3801 -173.0982 6.9118 9.7889 -170.2011 -0.0039 179.9863 0.0049 179.9908 179.9891 0.001 -0.0272 179.9847 -179.9633 0.0783 0.0089 -179.9494 179.9672 2.4118 -0.005 -177.5605 -0.0116 179.9833 179.9474 -0.0578 0.0038 -179.4556 177.6873 -1.7721 -0.0038 -179.9886 179.9853 0.0005 0.0103 179.8755 -179.9845 -0.1193 -0.0064 -179.8716 179.4534 -0.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 5886 NPrTT= 30225 LenC2= 5128 LenP2D= 17182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.61D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00556 0.01378 0.01701 0.01831 0.01915 0.01979 0.02135 0.02154 0.02156 0.02156 0.02157 0.02157 0.02176 0.02217 0.02241 0.02299 0.02433 0.03859 0.09918 0.15227 0.15970 0.16000 0.16000 0.16002 0.16035 0.16104 0.18932 0.21826 0.22011 0.23172 0.23348 0.24111 0.24641 0.24995 0.25047 0.25162 0.27877 0.32641 0.35079 0.35175 0.35254 0.35281 0.35355 0.35723 0.38842 0.42163 0.42687 0.44784 0.45389 0.45954 0.46466 0.46509 0.46987 0.47289 0.48329 0.49918 0.57393 0.59093 0.76892 0.78095 RFO step: Lambda=-3.24613016D-07. 1 2 3 0.00203346 0.00000291 0.00000000 0.00000103 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D45 D46 D47 D48 3.51661 3.42796 2.45412 2.45893 2.70131 2.58650 1.93316 2.53755 2.60833 2.70037 2.68561 2.68114 2.66175 2.07490 2.66708 2.06192 2.62972 2.67350 2.06947 2.67147 2.07002 2.05999 2.06880 1.48913 2.25474 2.00197 2.02647 1.94781 2.17823 2.05386 2.05110 2.03403 2.15156 2.09759 2.06874 2.00590 2.20855 2.09454 2.09766 2.09098 2.07677 2.08746 2.11896 2.11012 1.95263 2.22044 2.09859 2.08559 2.09901 2.11561 2.07516 2.09241 2.02931 2.09773 2.15615 2.08326 2.09836 2.10156 3.14149 -0.00115 -3.14063 0.00089 -3.13867 0.00357 0.00308 -3.13787 3.13587 -0.00454 -0.00588 3.13690 0.00110 3.14155 -0.00037 3.14108 3.14044 -0.00106 -0.00131 3.14037 -3.14140 0.00003 -0.00043 3.14100 3.14137 0.00049 0.00044 -3.14044 0.00017 3.14143 -3.14126 0.00000 -0.00020 3.14137 3.14067 -0.00094 -0.00053 3.14121 3.14099 -0.00046 0.00007 -3.14129 -3.14119 0.00064 -0.00006 3.14131 3.14156 -0.00027 0.00001 0.00021 0.00003 0.00012 0.00002 -0.00006 0.00000 0.00023 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00029 0.00013 0.00019 0.00001 0.00001 -0.00003 0.00038 0.00004 0.00029 0.00013 0.00002 -0.00003 -0.00001 -0.00007 0.00000 -0.00006 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00017 0.00009 0.00008 -0.00011 0.00012 0.00000 -0.00013 -0.00018 0.00017 0.00001 0.00016 0.00004 -0.00019 0.00000 -0.00005 0.00005 -0.00009 -0.00023 0.00032 0.00024 -0.00002 -0.00022 -0.00002 -0.00005 0.00007 0.00013 -0.00012 0.00000 0.00010 0.00008 -0.00018 -0.00003 0.00005 -0.00002 0.00028 0.00004 -0.00037 -0.00036 -0.00172 -0.00149 -0.00128 -0.00105 0.00104 0.00130 0.00059 0.00086 0.00029 0.00003 -0.00059 0.00006 -0.00008 -0.00009 0.00014 0.00013 0.00012 0.00043 -0.00009 0.00021 -0.00048 -0.00081 -0.00025 -0.00057 0.00049 0.00013 0.00018 -0.00017 0.00020 0.00049 0.00053 0.00082 0.00063 -0.00005 0.00064 -0.00004 -0.00053 -0.00043 -0.00018 -0.00008 0.00019 0.00008 -0.00010 -0.00021 -0.00019 0.00030 -0.00006 0.00005 0.00006 -0.00007 0.00002 0.00025 -0.00009 -0.00010 0.00007 0.00003 -0.00001 0.00002 0.00005 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00007 0.00014 -0.00014 0.00001 -0.00024 0.00003 -0.00002 -0.00001 -0.00010 0.00011 -0.00002 0.00007 0.00020 -0.00027 0.00002 -0.00006 0.00003 -0.00003 -0.00012 0.00015 0.00001 -0.00009 0.00008 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00019 -0.00003 -0.00017 0.00000 0.00004 -0.00004 -0.00047 0.00073 -0.00013 0.00002 -0.00099 -0.00155 -0.00055 -0.00111 0.00243 0.00107 0.00198 0.00063 -0.00129 0.00002 0.00133 0.00012 -0.00001 -0.00018 -0.00011 -0.00028 0.00004 -0.00027 0.00058 0.00027 0.00035 0.00004 -0.00023 -0.00054 -0.00071 0.00001 -0.00040 0.00031 0.00001 -0.00029 0.00033 0.00004 -0.00076 0.00049 -0.00060 0.00065 0.00049 0.00041 -0.00024 -0.00031 -0.00013 -0.00006 0.00016 0.00024 -0.00026 0.00059 0.00007 0.00024 0.00007 -0.00006 -0.00002 0.00064 -0.00005 0.00020 0.00019 0.00005 -0.00004 0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00007 -0.00004 -0.00005 0.00009 -0.00035 0.00016 -0.00002 -0.00014 -0.00028 0.00028 0.00000 0.00022 0.00024 -0.00046 0.00003 -0.00011 0.00008 -0.00012 -0.00035 0.00047 0.00025 -0.00011 -0.00014 -0.00004 -0.00005 0.00008 0.00016 -0.00012 -0.00004 0.00029 0.00005 -0.00035 -0.00003 0.00009 -0.00006 -0.00019 0.00077 -0.00049 -0.00033 -0.00271 -0.00304 -0.00183 -0.00217 0.00346 0.00238 0.00257 0.00149 -0.00100 0.00005 0.00074 0.00018 -0.00009 -0.00027 0.00003 -0.00016 0.00016 0.00016 0.00049 0.00049 -0.00013 -0.00077 -0.00048 -0.00112 -0.00022 0.00014 -0.00022 0.00015 0.00021 0.00020 0.00086 0.00086 -0.00014 0.00044 0.00004 0.00061 -0.00005 -0.00002 -0.00042 -0.00039 0.00006 0.00003 0.00006 0.00003 3.51635 3.42855 2.45419 2.45917 2.70138 2.58643 1.93314 2.53818 2.60828 2.70056 2.68580 2.68119 2.66171 2.07491 2.66706 2.06194 2.62965 2.67355 2.06948 2.67142 2.07006 2.06003 2.06879 1.48906 2.25471 2.00191 2.02656 1.94746 2.17839 2.05384 2.05096 2.03375 2.15184 2.09759 2.06896 2.00614 2.20809 2.09457 2.09755 2.09106 2.07665 2.08711 2.11943 2.11037 1.95252 2.22030 2.09855 2.08554 2.09909 2.11577 2.07504 2.09237 2.02960 2.09778 2.15580 2.08323 2.09845 2.10151 3.14130 -0.00038 -3.14113 0.00055 -3.14138 0.00052 0.00125 -3.14003 3.13933 -0.00216 -0.00331 3.13838 0.00010 -3.14159 0.00037 3.14126 3.14035 -0.00134 -0.00128 3.14021 -3.14124 0.00019 0.00006 3.14149 3.14124 -0.00028 -0.00004 -3.14156 -0.00005 3.14157 -3.14148 0.00014 0.00001 3.14158 3.14153 -0.00008 -0.00066 -3.14153 3.14102 0.00015 0.00002 -3.14131 3.14158 0.00025 0.00000 3.14133 -3.14157 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000039 0.009041 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.102960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 5 6 7 7 9 9 10 10 11 12 12 13 13 14 15 8 11 6 6 7 8 16 8 14 11 9 10 12 17 13 18 14 15 19 15 20 21 22 1.8609 1.814 1.2987 1.3012 1.4295 1.3687 1.023 1.3428 1.3803 1.429 1.4212 1.4188 1.4085 1.098 1.4114 1.0911 1.3916 1.4148 1.0951 1.4137 1.0954 1.0901 1.0948 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 8 7 7 8 8 2 2 3 4 4 9 1 1 4 7 7 12 7 7 13 1 1 6 9 9 15 10 10 15 5 5 11 12 12 13 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 8 16 16 14 3 11 11 9 10 10 4 5 5 12 17 17 13 18 18 6 14 14 15 19 19 15 20 20 11 21 21 13 22 22 85.3211 129.1873 114.7042 116.1085 111.6014 124.8035 117.6772 117.5193 116.5414 123.2754 120.1832 118.53 114.9296 126.5404 120.0085 120.1869 119.8046 118.99 119.6026 121.4073 120.901 111.8773 127.2218 120.2404 119.4952 120.2644 121.2158 118.898 119.8862 116.2706 120.191 123.5384 119.3621 120.2272 120.4107 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 8 8 8 8 16 16 7 7 16 16 14 14 8 8 2 2 3 3 4 4 10 10 4 4 9 9 7 7 17 17 7 7 18 18 1 1 6 6 9 9 19 19 10 10 20 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 11 11 7 7 7 7 8 8 8 8 8 8 14 14 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 6 14 9 10 9 10 1 5 1 5 1 4 11 21 1 14 1 14 12 17 12 17 13 18 13 18 15 19 15 19 15 20 15 20 5 21 5 21 13 22 13 22 12 22 12 179.9941 -0.066 -179.9451 0.0508 -179.8324 0.2045 0.1767 -179.7865 179.6723 -0.2599 -0.3368 179.731 0.063 -180.0027 -0.0213 179.9707 179.9342 -0.061 -0.0749 179.9299 -179.989 0.0017 -0.0246 179.9661 179.9871 0.0279 0.0252 -179.934 0.0098 179.9907 -179.981 -0.0001 -0.0113 179.9875 179.9471 -0.054 -0.0303 -180.022 179.9653 -0.0264 0.0041 -179.9828 180.0233 0.0364 -0.0033 179.9836 -180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875894 0.000000 2.919458 2.195303 0.000000 2.659624 6.026871 5.547541 0.000000 2.585103 4.272142 4.626215 2.364073 0.000000 2.706282 1.264956 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22734 0.97775 1.00610 1.10348 0.79890 1.79136 1.79989 1.80724 0.21080 0.20922 0.20848 0.62396 0.73792 0.82565 0.22980 0.47906 0.79089 1.13270 0.85887 0.98643 0.92775 1.21895 1.02728 1.06472 0.37197 0.25893 0.36666 1.13270 0.85887 0.98566 0.92787 1.26383 0.99387 1.05515 0.39554 0.23972 0.36805 1.15903 0.83123 0.81883 0.72443 0.96634 0.99771 1.18661 0.05902 0.17246 0.45743 1.15972 0.83033 0.88795 0.73165 1.03625 1.00335 0.91063 0.11509 0.05331 0.28697 1.15950 0.83059 0.89455 0.57288 1.00544 0.96963 0.99956 0.14145 0.04291 0.28410 1.17433 0.81409 0.76773 0.26621 0.82503 0.93966 0.83820 -0.10897 -0.15537 0.14790 1.17428 0.81417 0.78387 0.40862 0.88491 0.90001 0.84885 0.04907 0.12476 0.22855 1.17430 0.81410 0.74876 0.53196 0.92105 0.92735 0.80376 0.08376 0.20408 0.24133 1.17431 0.81405 0.75509 0.51473 0.95439 0.90911 0.78327 0.09609 0.09660 0.22852 1.17414 0.81416 0.75972 0.44461 0.83174 0.89441 0.95421 -0.02667 0.00381 0.27780 1.17438 0.81414 0.75771 0.50116 0.92891 0.92134 0.77379 0.06907 0.03679 0.22434 1.17439 0.81409 0.75705 0.52131 0.91889 0.93632 0.76766 -0.03050 0.15528 0.22336 1.17440 0.81411 0.77392 0.44147 0.84927 0.97200 0.77574 0.15771 0.11973 0.17076 1.17437 0.81415 0.75581 0.51585 0.94249 0.90924 0.77611 0.13490 0.00649 0.21758 0.49720 0.18200 0.51918 0.24383 0.51337 0.20162 0.51929 0.24253 0.51933 0.24219 0.50947 0.18937 0.51953 0.24169 -6.9698 1.5593 0.1988 7.1449 -117.3058 -85.4785 -95.2759 -3.3910 -0.3330 -2.9986 -17.9524 13.8749 4.0775 -3.3910 -0.3330 -2.9986 -285.2300 -22.4690 -4.6756 -38.9793 -14.6929 -13.1307 7.3734 -9.0736 -0.8924 5.1085 -6202.6567 -604.1583 -140.8665 -23.1374 23.4026 -65.7054 -9.4977 -10.6053 0.0046 -1036.5338 -973.6764 -136.7026 -52.5658 -10.3675 -18.4582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.013675 0.000000 2.989013 2.304057 0.000000 2.787365 6.125617 5.707210 0.000000 2.715266 4.240021 4.676320 2.421794 0.000000 2.827542 1.298665 1.301211 5.216602 3.723247 0.000000 4.184938 7.189650 7.036380 1.429472 3.071575 6.418905 0.000000 1.860908 4.762642 4.526670 1.368715 1.342811 3.902911 2.527703 0.000000 5.156792 8.494238 8.117091 2.424590 4.467037 7.634505 1.421164 3.744393 0.000000 4.923984 7.214293 7.505556 2.506374 2.983304 6.673638 1.418800 3.075306 2.461748 0.000000 1.813999 2.335051 2.335246 3.829357 2.354137 1.428974 4.994844 2.490553 6.233358 5.262556 0.000000 6.503436 9.635144 9.430797 3.726185 5.464767 8.864145 2.450707 4.963756 1.408538 2.838948 7.442821 0.000000 6.319452 8.536529 8.913279 3.773398 4.342525 8.056949 2.438424 4.480205 2.817345 1.411356 6.655580 2.441590 0.000000 2.666149 2.874272 3.655863 3.575693 1.380267 2.526704 4.421836 2.252322 5.792207 4.340578 1.391589 6.836789 5.667173 0.000000 7.006799 9.661725 9.792590 4.259385 5.422131 9.057662 2.831828 5.268558 2.448003 2.461403 7.631922 1.414757 1.413682 6.791900 0.000000 2.800868 6.569568 5.787432 1.022984 3.293303 5.521896 2.076583 2.037702 2.515415 3.379512 4.234526 3.921353 4.514991 4.279415 4.742761 0.000000 5.071091 8.729893 8.058584 2.632738 4.970018 7.748434 2.189637 3.997376 1.097987 3.456972 6.408040 2.174159 3.915330 6.199510 3.441277 2.271258 0.000000 4.633758 6.367079 6.922643 2.753141 2.253626 5.967635 2.175542 2.799020 3.446933 1.091119 4.607439 3.930005 2.188029 3.512221 3.455289 3.754822 4.353797 0.000000 7.314281 10.621482 10.282859 4.592285 6.498496 9.794896 3.440454 5.895981 2.168451 3.934048 8.386413 1.095118 3.437768 7.859724 2.182318 4.600379 2.493468 5.025079 0.000000 7.026219 8.795992 9.430717 4.664232 4.762652 8.468478 3.427592 5.165329 3.912749 2.164735 7.116714 3.435674 1.095409 5.983332 2.177533 5.488018 5.010735 2.509471 4.346128 0.000000 3.721043 2.701608 4.140863 4.527339 2.146336 2.867434 5.191846 3.266395 6.601021 4.847868 2.191136 7.526407 6.058303 1.090099 7.301524 5.304066 7.111917 3.872649 8.585541 6.186121 0.000000 8.099401 10.664323 10.868014 5.353998 6.434518 10.105012 3.926587 6.349151 3.440160 3.451627 8.683550 2.181626 2.182619 7.790075 1.094763 5.816148 4.344976 4.360097 2.517823 2.513671 8.232612 0.000000 1.9885378 0.2200101 0.1980935 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= 164 164 164 164 164 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 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= 5886 NPrTT= 30225 LenC2= 5094 LenP2D= 16976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.48552866051 -1058.57359660020 -0.088067939688 -1058.56664496562 0.006951634580 -1057.63418327031 0.932461695311 -1057.63415996434 0.000023305969 -1057.68259337983 -0.048433415491 -1051.35398865593 6.328604723900 -1057.56933939668 -6.215350740748 -1058.79131387592 -1.221974479245 -1058.55922959887 0.232084277050 -1058.82213469483 -0.262905095959 -1058.87482863955 -0.052693944719 -1058.88785389800 -0.013025258453 -1058.88851672234 -0.000662824341 -1058.88858111054 -0.000064388200 -1058.88859126354 -0.000010153000 -1058.88859339641 -0.000002132864 -1058.88859364671 -0.000000250297 -1058.88859381287 -0.000000166161 -1058.88859383120 -0.000000018337 -1058.88859383265 -0.000000001443 -1058.88859383282 -0.000000000178 -1058.88859383284 -0.000000000014 -1058.88859383284 -0.000000000006 -1058.88859383 24 1.056116819192e+03 -4.507614103763e+03 1.382851308205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74214566e+00 6.13471285e-01 7.82106609e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021995371 0.077674302 0.017893589 0.009497257 -0.045003628 -0.009344431 0.006481194 0.048551495 0.010780331 -0.001417632 0.019788999 0.000652093 0.014475709 -0.039952834 -0.006584331 0.006992035 -0.008985946 -0.002338435 0.013843028 -0.011928750 -0.000722632 -0.055105289 0.010610295 0.000798803 -0.002888004 0.014971519 -0.003553879 0.000288228 -0.020430761 0.009382711 0.004146140 -0.022776283 -0.005248603 -0.005844414 0.005963071 -0.001132259 -0.000886722 -0.004507734 0.001332812 -0.003767549 -0.023758028 -0.004931819 -0.014829715 -0.006462176 -0.001219296 0.003624690 0.005805180 -0.000009679 0.002229066 0.006616155 -0.002249461 0.007179199 0.001398993 -0.002287019 -0.004199780 0.004152780 -0.001625267 0.000020680 -0.005647593 0.001773637 0.004207217 -0.003878159 -0.000962759 -0.006040707 -0.002200895 -0.000404106 0.077674302 0.017407492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.91467431592 -1058.91468947968 -0.000015163759 -1058.91468808910 0.000001390581 -1058.91468954410 -0.000001455003 -1058.91468964873 -0.000000104632 -1058.91468966157 -0.000000012844 -1058.91468966425 -0.000000002671 -1058.91468966425 -0.000000000006 -1058.91468966427 -0.000000000019 -1058.91468966427 -0.000000000002 -1058.91468966 10 1.054911700874e+03 -4.460459845049e+03 1.360131037361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.157931 -18.795023 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74111 1.22723 0.97930 1.00552 1.10742 0.83509 1.78962 1.79603 1.80824 0.21164 0.21054 0.20908 0.59245 0.67732 0.82726 0.30253 0.49775 0.86027 1.13278 0.85882 0.99146 0.93476 1.25261 0.96082 1.06736 0.40112 0.24202 0.38034 1.13278 0.85881 0.99146 0.93567 1.26927 0.95412 1.05532 0.40754 0.23909 0.38223 1.15908 0.83120 0.82148 0.73890 0.96459 0.99833 1.16933 0.04635 0.17673 0.44666 1.15972 0.83038 0.88427 0.74077 1.02797 0.99420 0.91791 0.12741 0.06589 0.31119 1.15962 0.83055 0.89175 0.62784 0.98868 0.95110 0.98488 0.14717 0.02720 0.30288 1.17440 0.81410 0.76629 0.30878 0.80949 0.93775 0.82154 -0.09988 -0.19526 0.19936 1.17449 0.81417 0.77564 0.46779 0.85153 0.86063 0.81802 0.04859 0.11368 0.23285 1.17434 0.81412 0.74815 0.55305 0.91300 0.92072 0.79308 0.09147 0.17401 0.26236 1.17435 0.81408 0.75343 0.54960 0.95895 0.90342 0.76431 0.08064 0.09336 0.23217 1.17434 0.81415 0.75753 0.48673 0.80642 0.85777 0.92727 -0.03136 0.00726 0.28232 1.17442 0.81416 0.75761 0.51653 0.92500 0.92518 0.75280 0.06563 0.02810 0.23556 1.17442 0.81411 0.75646 0.53887 0.91214 0.94347 0.74562 -0.04373 0.13641 0.24166 1.17442 0.81415 0.77524 0.44351 0.84815 0.97188 0.76423 0.15306 0.08770 0.18062 1.17441 0.81418 0.75542 0.53134 0.93836 0.90800 0.75867 0.12907 -0.00454 0.24152 0.49292 0.17913 0.51503 0.26088 0.50597 0.17829 0.51512 0.25115 0.51485 0.25243 0.50478 0.19550 0.51487 0.24949 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 S O O N N N C C C C C C C C C H H H H H H H 0.321588 -0.222092 -0.226280 -0.352658 -0.059703 0.088337 0.463442 -0.157391 -0.444303 -0.324309 -0.082431 -0.194983 -0.219437 -0.212954 -0.246435 0.327958 0.224096 0.315742 0.233730 0.232720 0.299724 0.235640 0.00000 -2.98068772e+00 5.98467216e-01 -4.88841747e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5762 1.5212 -0.1243 7.7284 -116.8035 -84.8474 -97.0582 -3.9485 0.5642 -1.1498 -17.2338 14.7223 2.5115 -3.9485 0.5642 -1.1498 -305.6200 -26.6387 7.7161 -44.8789 -15.5098 3.8768 8.2563 -10.2582 2.0958 5.1702 -6428.8568 -666.1318 -110.0321 -51.0421 16.3327 -79.3569 20.9820 10.1686 33.8303 -1082.3078 -1026.3933 -151.0357 6.0345 5.4965 -22.3783 0 -1058.9146897 5.966E-9 7.432E-5 -12.8128984,10.9456647,1.8672337,-2.9356169,0.4194707,-0.8548717 C01 [X(C9H7N3O2S1)] -2.9806877 0.5984672 -0.0488842 @ -0.000092923 0.000195499 0.000019556 0.000003705 -0.000035055 0.000001192 0.000038538 0.000110967 -0.000019011 0.000059121 -0.000018409 -0.000000728 0.000004409 -0.000297965 0.000054596 -0.000038610 -0.000089440 0.000006475 0.000042930 -0.000070634 0.000057074 -0.000024513 0.000279947 -0.000059550 -0.000061491 0.000039598 -0.000012242 -0.000031215 -0.000065834 0.000027785 0.000121556 -0.000208014 0.000034367 0.000010832 0.000020504 0.000030336 -0.000027447 0.000062009 -0.000005384 -0.000081550 0.000102361 -0.000047479 0.000005861 -0.000030246 -0.000013662 -0.000012696 -0.000004876 -0.000037994 0.000010227 -0.000000433 -0.000014004 0.000035136 0.000024163 -0.000039810 0.000003167 0.000002679 -0.000010938 0.000001734 -0.000007200 0.000010453 0.000028457 -0.000003203 0.000009980 0.000004771 -0.000006416 0.000008985 214.1801999999999 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146683 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19941.inp" -scrdir="/scratch/" chk=000146683-Freq.chk nprocshared=4 mem=7GB #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 000146683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000322 0.000082 0.013650 0.003694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.5024014897 172 400 172 57 57 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 0 214.1801999999999 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.013676 0.000000 2.989013 2.304057 0.000000 2.787365 6.125618 5.707210 0.000000 2.715265 4.240021 4.676320 2.421794 0.000000 2.827542 1.298666 1.301211 5.216602 3.723247 0.000000 4.184938 7.189650 7.036380 1.429471 3.071575 6.418905 0.000000 1.860908 4.762643 4.526671 1.368715 1.342811 3.902911 2.527702 0.000000 5.156792 8.494239 8.117092 2.424590 4.467038 7.634505 1.421164 3.744393 0.000000 4.923984 7.214293 7.505556 2.506374 2.983305 6.673638 1.418800 3.075305 2.461749 0.000000 1.814000 2.335051 2.335246 3.829357 2.354137 1.428973 4.994844 2.490553 6.233358 5.262557 0.000000 6.503435 9.635145 9.430797 3.726185 5.464767 8.864145 2.450707 4.963756 1.408537 2.838948 7.442821 0.000000 6.319452 8.536529 8.913279 3.773397 4.342525 8.056948 2.438423 4.480205 2.817345 1.411356 6.655580 2.441590 0.000000 2.666149 2.874272 3.655864 3.575692 1.380267 2.526704 4.421835 2.252322 5.792208 4.340578 1.391589 6.836789 5.667173 0.000000 7.006799 9.661725 9.792590 4.259385 5.422132 9.057662 2.831828 5.268558 2.448003 2.461404 7.631923 1.414757 1.413682 6.791901 0.000000 2.800867 6.569569 5.787432 1.022984 3.293304 5.521895 2.076583 2.037702 2.515416 3.379512 4.234526 3.921353 4.514991 4.279414 4.742762 0.000000 5.071090 8.729893 8.058584 2.632738 4.970018 7.748434 2.189637 3.997375 1.097987 3.456972 6.408040 2.174158 3.915330 6.199509 3.441276 2.271258 0.000000 4.633757 6.367080 6.922644 2.753140 2.253626 5.967635 2.175541 2.799020 3.446933 1.091119 4.607440 3.930005 2.188028 3.512221 3.455289 3.754822 4.353796 0.000000 7.314281 10.621483 10.282859 4.592285 6.498496 9.794897 3.440455 5.895980 2.168451 3.934049 8.386414 1.095118 3.437768 7.859724 2.182318 4.600379 2.493468 5.025080 0.000000 7.026219 8.795993 9.430717 4.664232 4.762653 8.468479 3.427592 5.165330 3.912749 2.164735 7.116715 3.435675 1.095410 5.983332 2.177533 5.488018 5.010735 2.509472 4.346129 0.000000 3.721042 2.701607 4.140863 4.527338 2.146336 2.867434 5.191846 3.266395 6.601022 4.847868 2.191135 7.526407 6.058303 1.090099 7.301525 5.304065 7.111917 3.872649 8.585542 6.186122 0.000000 8.099401 10.664324 10.868015 5.353998 6.434519 10.105012 3.926588 6.349151 3.440160 3.451627 8.683551 2.181626 2.182619 7.790076 1.094763 5.816148 4.344976 4.360097 2.517823 2.513672 8.232613 0.000000 C9H7N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:15,12,13,9,10,14,7,11,8,5,4,6,2,3,1/E:(2,3)(4,5)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:22SO1O1NN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s1s4s5;s7;s7;s1s6;s9;s10;s5s11;s12s13;s4;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9885379 0.2200101 0.1980935 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= 5886 NPrTT= 30225 LenC2= 5094 LenP2D= 16976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.51619198949 -1058.55207190258 -0.035879913094 -1058.41824585633 0.133826046254 -1057.49549836181 0.922747494519 -1057.49561001341 -0.000111651606 -1057.81131351315 -0.315703499741 -1052.49051016084 5.320803352311 -1057.64127887022 -5.150768709373 -1058.36513666582 -0.723857795602 -1058.77967956775 -0.414542901929 -1058.84864451106 -0.068964943313 -1058.90940736651 -0.060762855451 -1058.91120140281 -0.001794036298 -1058.91370794923 -0.002506546425 -1058.91422128488 -0.000513335651 -1058.91442255951 -0.000201274630 -1058.91459692676 -0.000174367242 -1058.91467643829 -0.000079511528 -1058.91469064153 -0.000014203244 -1058.91469242397 -0.000001782442 -1058.91469279842 -0.000000374444 -1058.91469281381 -0.000000015389 -1058.91469282089 -0.000000007083 -1058.91469282159 -0.000000000707 -1058.91469282173 -0.000000000135 -1058.91469282177 -0.000000000038 -1058.91469282 26 1.054911599446e+03 -4.460459576822e+03 1.360130883065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280436. 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= 14878 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= 9.50D-15 1.45D-09 XBig12= 1.74D+03 3.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 8.07D+02 9.00D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 2.61D+00 2.03D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 5.76D-03 9.88D-03. 60 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 1.45D-06 1.50D-04. 18 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 1.59D-10 2.27D-06. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 2.76D-14 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.774 0.052 147.248 0.007 0.020 51.776 726.167 19.537 402.720 0.234 0.229 75.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.600S 2017-07-20T16:16:47.000+02:00 -88.15794 -18.79502 -18.79462 -14.21323 -14.09223 -14.03984 -10.04166 -9.99779 -9.98372 -9.98059 -9.93539 -9.93068 -9.92681 -9.92453 -9.92239 -7.75873 -5.78086 -5.77691 -5.76907 -1.10344 -0.95274 -0.94755 -0.90039 -0.79776 -0.78943 -0.73589 -0.70259 -0.69725 -0.66612 -0.60351 -0.58749 -0.55354 -0.53104 -0.51287 -0.49422 -0.47370 -0.46982 -0.45666 -0.43603 -0.43125 -0.42457 -0.41721 -0.40580 -0.39637 -0.36750 -0.36465 -0.34224 -0.32684 -0.32389 -0.28462 -0.27079 -0.26196 -0.25790 -0.24920 -0.24880 -0.23377 -0.21179 -0.13895 -0.07425 -0.06477 -0.06001 -0.03739 -0.00552 -0.00373 0.03200 0.07546 0.07682 0.08218 0.11100 0.11704 0.11818 0.12279 0.13856 0.15624 0.16538 0.18081 0.20109 0.20492 0.22792 0.23252 0.23305 0.25346 0.26030 0.26083 0.26641 0.27964 0.28590 0.28883 0.31106 0.31181 0.33170 0.33741 0.33865 0.34374 0.34456 0.36169 0.37149 0.37330 0.38265 0.39123 0.39956 0.41024 0.41544 0.42802 0.44111 0.45034 0.46414 0.48248 0.50247 0.51352 0.51930 0.54139 0.55218 0.56547 0.57339 0.57842 0.59140 0.59450 0.60499 0.60889 0.63341 0.65618 0.68029 0.68779 0.71030 0.73261 0.74938 0.77333 0.79446 0.81974 0.84377 0.85135 0.87508 0.88789 0.90483 0.93353 0.94469 0.97753 0.99526 1.01308 1.02202 1.08211 1.11811 1.17764 1.21022 1.26348 1.31599 1.35441 1.38574 1.42964 1.48078 1.53963 1.73470 5.05335 5.07768 5.16004 7.43913 22.26372 22.35139 22.39734 22.52635 22.53712 22.59227 22.60990 22.65276 22.74909 31.32961 31.45175 31.48213 41.45183 41.55364 191.70815 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 S O O N N N C C C C C C C C C H H H H H H H 0.321676 -0.222091 -0.226282 -0.352729 -0.059642 0.088332 0.463546 -0.157535 -0.444310 -0.324392 -0.082414 -0.195010 -0.219467 -0.212969 -0.246416 0.327975 0.224115 0.315777 0.233744 0.232736 0.299729 0.235627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N C C C C C C C C C 0.321676 -0.222091 -0.226282 -0.024754 -0.059642 0.088332 0.463546 -0.157535 -0.220195 -0.008615 -0.082414 0.038733 0.013268 0.086760 -0.010790 0.00000 2.96824443e+00 -6.58772517e-01 3.59975789e-03 3.27773686e+02 5.16745390e-02 1.47247844e+02 7.41616576e-03 2.02005130e-02 5.17763957e+01 -6.1152 -5.9759 -0.0009 0.0003 0.0014 5.5121 42.2476 47.5111 86.5928 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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