Gaussian 09 GINC-KIMIK2065 CBGUSER 000033166 EM64L-G09RevD.01 2-May-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 140.09839999999997 0 1 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8630.inp" -scrdir="/scratch/" chk=000033166.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 4 5 6 6 6 7 7 7 9 9 10 11 11 11 8 11 5 9 8 10 5 6 7 12 8 13 14 15 16 17 18 10 19 20 21 22 23 1.3669 1.4243 1.3357 1.3478 1.3479 1.3478 1.5174 1.5307 1.5307 1.0968 1.3636 1.0958 1.0953 1.0956 1.0956 1.0954 1.0958 1.3776 1.083 1.083 1.0951 1.0951 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 5 8 5 5 5 6 6 7 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 2 2 10 3 3 9 1 1 1 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 10 6 7 12 7 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 19 9 20 20 21 22 23 22 23 23 116.8646 115.0316 116.0638 111.5749 111.5811 109.8888 110.8669 106.3298 106.3275 115.7573 123.9773 120.2654 111.6789 110.7262 110.8774 107.8067 107.706 107.8885 110.8843 110.7324 111.6775 107.8803 107.7026 107.8059 117.0672 121.9358 120.997 121.9648 116.108 121.9273 121.9656 116.1109 121.9236 110.9777 110.9761 107.8841 110.9067 107.9767 107.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 5 5 10 10 8 8 6 6 7 7 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 4 4 2 2 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 8 8 11 11 11 5 5 9 9 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 3 5 21 22 23 4 8 10 19 1 5 9 20 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 3 20 3 20 0.0527 179.996 61.8744 -61.9258 179.9765 -179.922 0.0084 0.0012 179.9993 179.9336 -0.0102 0.0196 -179.9954 62.234 -117.6991 -62.3988 117.668 179.9171 -0.0161 -63.4409 176.4086 56.6848 61.5906 -58.5599 -178.2837 176.7536 56.6031 -63.1208 -56.7101 -176.4322 63.4151 178.2619 58.5398 -61.6129 63.0975 -56.6246 -176.7773 -179.945 -0.004 -0.0176 179.9235 -0.0158 -179.9999 179.9862 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3944 LenP2D= 13934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.30D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00363 0.00536 0.01371 0.01584 0.02130 0.02383 0.02384 0.02385 0.02409 0.02436 0.02541 0.04059 0.04741 0.05538 0.05540 0.05659 0.05663 0.05783 0.10140 0.10798 0.13014 0.15768 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16206 0.16224 0.16586 0.17796 0.21840 0.22541 0.23792 0.25008 0.25345 0.29357 0.29546 0.29768 0.31107 0.33479 0.34070 0.34153 0.34170 0.34179 0.34201 0.34229 0.34232 0.34361 0.34491 0.34995 0.35648 0.35836 0.46197 0.48241 0.50024 0.52035 0.54298 0.57808 0.61888 RFO step: Lambda=-1.44049926D-06. 1 2 0.00078880 0.00000051 0.00000046 0.00000010 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 A36 A37 A38 A39 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 2.61971 2.79551 2.57180 2.58900 2.56002 2.58540 2.87545 2.93313 2.93317 2.08655 2.71858 2.08661 2.08875 2.08882 2.08882 2.08875 2.08662 2.66155 2.06728 2.06879 2.08484 2.08484 2.07751 2.03642 2.06948 2.03911 1.92241 1.92235 1.87943 1.93491 1.90184 1.90181 2.06450 2.07449 2.14419 1.91965 1.92401 1.94478 1.89747 1.89017 1.88664 1.94478 1.92401 1.91964 1.88664 1.89019 1.89745 2.08210 2.05439 2.14670 2.11966 2.04027 2.12325 2.11693 2.03935 2.12691 1.93000 1.92998 1.81962 1.89806 1.94289 1.94288 -0.00004 -3.14155 1.05153 -1.05186 3.14144 3.14152 0.00001 0.00002 3.14156 -3.14146 0.00004 -0.00001 -3.14153 1.06943 -2.07225 -1.07014 2.07137 3.14128 -0.00040 -1.03564 -3.12775 1.06067 1.09653 -0.99558 -3.09035 -3.09370 1.09737 -0.99740 -1.06062 3.12779 1.03570 3.09036 0.99558 -1.09651 0.99739 -1.09739 3.09371 3.14146 -0.00005 -0.00004 -3.14155 -0.00003 3.14150 -3.14157 -0.00004 0.00011 0.00028 -0.00048 0.00032 -0.00007 0.00011 0.00001 -0.00006 -0.00006 0.00004 -0.00015 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00018 0.00000 -0.00002 -0.00007 -0.00007 0.00012 0.00006 -0.00007 0.00005 -0.00001 -0.00001 0.00003 0.00005 -0.00003 -0.00003 -0.00009 0.00024 -0.00016 0.00011 -0.00002 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 -0.00002 0.00011 0.00001 -0.00004 -0.00005 0.00007 0.00006 -0.00013 -0.00006 -0.00003 0.00008 -0.00004 -0.00008 0.00012 -0.00004 -0.00004 0.00001 0.00014 -0.00004 -0.00004 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00074 -0.00042 0.00012 -0.00050 0.00020 0.00016 0.00011 0.00012 -0.00012 0.00004 -0.00002 -0.00013 -0.00007 -0.00007 -0.00013 -0.00002 -0.00043 -0.00002 -0.00009 -0.00010 -0.00010 -0.00014 -0.00080 0.00001 0.00023 0.00007 0.00007 0.00017 -0.00001 -0.00015 -0.00015 0.00001 0.00008 -0.00009 0.00016 -0.00002 -0.00002 -0.00012 0.00005 -0.00005 -0.00002 -0.00002 0.00016 -0.00005 0.00005 -0.00012 -0.00007 0.00023 -0.00016 0.00002 0.00009 -0.00012 -0.00018 -0.00002 0.00020 -0.00022 -0.00022 -0.00032 0.00054 0.00009 0.00009 -0.00002 0.00002 0.00021 -0.00018 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00006 0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00080 0.00086 0.00096 0.00093 0.00099 0.00109 0.00065 0.00071 0.00080 -0.00096 -0.00087 -0.00081 -0.00109 -0.00099 -0.00093 -0.00080 -0.00071 -0.00065 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00020 0.00049 -0.00074 0.00055 0.00002 0.00015 -0.00012 -0.00031 -0.00033 0.00019 -0.00034 0.00006 0.00016 0.00011 0.00011 0.00016 0.00006 -0.00016 0.00000 -0.00002 -0.00020 -0.00020 0.00045 0.00069 -0.00038 0.00010 0.00004 0.00003 0.00017 0.00033 -0.00029 -0.00029 -0.00028 0.00088 -0.00060 0.00062 -0.00015 -0.00012 -0.00025 -0.00014 0.00003 -0.00012 -0.00017 0.00062 0.00003 -0.00014 -0.00025 0.00050 0.00005 -0.00055 -0.00016 -0.00040 0.00056 0.00010 -0.00069 0.00059 -0.00018 -0.00016 0.00004 0.00095 -0.00035 -0.00035 0.00008 -0.00012 0.00052 -0.00044 0.00003 0.00014 0.00004 -0.00001 0.00008 -0.00020 0.00001 0.00003 -0.00011 0.00021 0.00031 -0.00025 -0.00015 -0.00002 0.00008 -0.00193 -0.00192 -0.00177 -0.00164 -0.00163 -0.00149 -0.00199 -0.00197 -0.00183 0.00175 0.00190 0.00192 0.00146 0.00161 0.00162 0.00181 0.00195 0.00197 0.00016 -0.00004 0.00006 -0.00014 -0.00003 0.00012 -0.00012 0.00002 0.00033 0.00123 -0.00116 0.00067 -0.00048 0.00035 0.00004 -0.00019 -0.00021 0.00007 -0.00029 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 -0.00060 -0.00002 -0.00011 -0.00030 -0.00030 0.00031 -0.00011 -0.00037 0.00034 0.00011 0.00011 0.00034 0.00031 -0.00044 -0.00044 -0.00027 0.00096 -0.00069 0.00078 -0.00017 -0.00014 -0.00037 -0.00009 -0.00002 -0.00014 -0.00018 0.00078 -0.00002 -0.00009 -0.00037 0.00043 0.00028 -0.00071 -0.00013 -0.00031 0.00044 -0.00008 -0.00070 0.00078 -0.00040 -0.00038 -0.00028 0.00149 -0.00027 -0.00027 0.00006 -0.00010 0.00072 -0.00062 0.00005 0.00012 0.00003 -0.00001 0.00007 -0.00017 0.00000 0.00002 -0.00009 0.00027 0.00036 -0.00027 -0.00018 0.00000 0.00009 -0.00113 -0.00105 -0.00082 -0.00071 -0.00063 -0.00040 -0.00134 -0.00126 -0.00103 0.00079 0.00103 0.00111 0.00038 0.00061 0.00069 0.00100 0.00124 0.00132 0.00014 -0.00003 0.00005 -0.00012 -0.00002 0.00010 -0.00010 0.00002 2.62004 2.79674 2.57064 2.58966 2.55954 2.58575 2.87549 2.93294 2.93296 2.08663 2.71828 2.08665 2.08878 2.08887 2.08887 2.08878 2.08665 2.66096 2.06726 2.06868 2.08454 2.08454 2.07783 2.03631 2.06911 2.03945 1.92252 1.92246 1.87976 1.93522 1.90140 1.90137 2.06424 2.07545 2.14350 1.92043 1.92383 1.94463 1.89709 1.89008 1.88662 1.94464 1.92383 1.92042 1.88662 1.89010 1.89708 2.08253 2.05467 2.14599 2.11953 2.03997 2.12369 2.11684 2.03864 2.12770 1.92960 1.92960 1.81935 1.89955 1.94263 1.94262 0.00002 3.14154 1.05225 -1.05249 3.14148 -3.14155 0.00004 0.00001 -3.14155 3.14155 0.00004 0.00002 3.14156 1.06971 -2.07189 -1.07040 2.07119 3.14128 -0.00031 -1.03677 -3.12880 1.05985 1.09582 -0.99622 -3.09075 -3.09504 1.09611 -0.99842 -1.05983 3.12882 1.03680 3.09074 0.99620 -1.09582 0.99839 -1.09615 3.09502 -3.14159 -0.00007 0.00001 3.14152 -0.00005 -3.14158 3.14152 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000477 0.000085 0.002393 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489769e-06 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 2 3 3 4 4 4 4 5 6 6 6 7 7 7 9 9 10 11 11 11 8 11 5 9 8 10 5 6 7 12 8 13 14 15 16 17 18 10 19 20 21 22 23 1.3863 1.4793 1.3609 1.37 1.3547 1.3681 1.5216 1.5521 1.5522 1.1042 1.4386 1.1042 1.1053 1.1054 1.1054 1.1053 1.1042 1.4084 1.094 1.0948 1.1032 1.1032 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 5 8 5 5 5 6 6 7 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 2 2 10 3 3 9 1 1 1 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 10 6 7 12 7 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 19 9 20 20 21 22 23 22 23 23 116.6783 118.5724 116.8325 110.1461 110.1428 107.6832 110.862 108.9674 108.9655 118.2873 118.8595 122.8532 109.988 110.2374 111.4274 108.7169 108.2989 108.0966 111.4279 110.2379 109.9873 108.0966 108.2997 108.7159 119.2954 117.7077 122.9969 121.4477 116.8991 121.6532 121.291 116.8459 121.8631 110.581 110.5798 104.2568 108.7511 111.3197 111.3191 -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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 11 11 8 8 8 9 9 5 5 10 10 8 8 6 6 7 7 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 4 4 2 2 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 8 8 11 11 11 5 5 9 9 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 3 5 21 22 23 4 8 10 19 1 5 9 20 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 3 20 3 -0.0021 180.0026 60.248 -60.2674 179.991 -180.0041 0.0007 0.0012 -180.0016 180.0074 0.0024 -0.0004 180.0033 61.2741 -118.7309 -61.3144 118.6806 179.9819 -0.0231 -59.3376 -179.207 60.7718 62.8266 -57.0427 -177.064 -177.256 62.8747 -57.1466 -60.7692 179.2089 59.341 177.0646 57.0428 -62.8252 57.1461 -62.8758 177.2563 -180.0076 -0.0027 -0.0025 180.0024 -0.0015 -180.0054 180.0015 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628915 0.000000 2.315539 2.804657 0.000000 2.855403 2.418310 3.748004 0.000000 2.387407 1.335735 2.359924 1.517390 0.000000 3.926880 2.992906 4.686932 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1.12951 0.98065 0.84484 0.21439 -0.04346 0.30617 1.17425 0.81408 0.72590 0.57940 0.86082 0.92352 0.86617 0.05048 0.15491 0.01569 1.17428 0.81392 0.76659 0.33921 0.94223 0.89449 0.78071 0.01689 -0.07188 0.23492 1.17423 0.81431 0.72770 0.68110 0.90248 0.93439 0.88273 0.20750 0.23388 0.15741 1.17423 0.81431 0.72770 0.68108 0.90244 0.93437 0.88276 0.20746 0.23403 0.15738 1.17428 0.81390 0.77861 0.25015 0.94765 0.80586 0.83090 0.12019 0.01309 0.19136 1.17431 0.81419 0.77025 0.44434 0.89213 0.96013 0.78275 0.11025 0.16246 0.22399 1.17436 0.81421 0.77333 0.43623 0.97065 0.88221 0.76868 0.17293 0.07140 0.21637 1.17428 0.81430 0.75198 0.65603 0.73393 0.94507 0.98532 0.06719 0.18938 0.20450 0.51898 0.23050 0.51218 0.25124 0.51548 0.26492 0.51544 0.26759 0.51545 0.26752 0.51545 0.26494 0.51217 0.25130 0.52007 0.23196 0.52003 0.23416 0.51421 0.24990 0.51423 0.24986 0.51692 0.25120 1.3686 -0.5390 -0.0011 1.4709 -64.4823 -60.4334 -66.6029 0.7650 -0.0003 -0.0012 -0.6427 3.4061 -2.7634 0.7650 -0.0003 -0.0012 16.5487 16.3422 0.0118 26.7411 -9.6922 -0.0062 6.8689 0.7108 -0.0034 -0.0015 -1316.6829 -754.0524 -244.1092 1.6243 -0.0018 -5.5265 0.0378 -0.0097 0.0183 -312.2874 -267.2285 -189.0234 0.0237 -0.0086 -4.2856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655226 0.000000 2.365354 2.833796 0.000000 2.909090 2.475925 3.852346 0.000000 2.417847 1.360940 2.455101 1.521623 0.000000 3.998658 3.029379 4.780934 1.552146 2.520190 0.000000 3.997935 3.029680 4.780576 1.552165 2.520155 2.556225 0.000000 1.386293 2.410753 1.354703 2.599994 1.438610 3.650130 3.649725 0.000000 4.096667 1.370037 2.420144 3.736311 2.347906 4.296789 4.296927 2.711146 0.000000 3.595782 2.423657 1.368133 4.277368 2.755749 5.026760 5.026626 2.319527 1.408433 0.000000 1.479319 4.850362 2.716982 4.388409 3.759192 5.420976 5.420154 2.439612 4.970415 4.085080 0.000000 2.384595 3.365130 3.995344 1.104156 2.134286 2.177705 2.177697 2.642085 4.481880 4.732831 3.801438 0.000000 4.713727 2.735746 5.008780 2.190905 2.761511 1.104188 2.822726 4.067036 3.968662 4.950342 6.129270 3.093353 0.000000 4.695247 4.042601 5.777684 2.194947 3.481877 1.105321 2.780107 4.566527 5.353136 6.093575 6.107297 2.537316 1.795620 0.000000 3.855461 3.385642 4.651347 2.210095 2.795444 1.105357 3.526607 3.606353 4.454631 4.990615 5.141175 2.518304 1.790941 1.789570 0.000000 3.854173 3.386093 4.650710 2.210117 2.795383 3.526606 1.105356 3.605644 4.454848 4.990374 5.139687 2.518295 3.845821 3.790955 4.387384 0.000000 4.694641 4.042829 5.777394 2.194970 3.481858 2.780121 1.105321 4.566210 5.353249 6.093469 6.106577 2.537319 3.153564 2.545668 3.790966 1.789570 0.000000 4.713099 2.736093 5.008437 2.190914 2.761481 2.822709 1.104190 4.066668 3.968823 4.950211 6.128528 3.093344 2.640026 3.153532 3.845810 1.790951 1.795610 0.000000 5.190413 2.104730 3.415298 4.580464 3.322936 4.963564 4.963863 3.805078 1.093958 2.190330 6.037938 5.430874 4.419242 5.990625 5.168506 5.168988 5.990874 4.419596 0.000000 4.464624 3.420547 2.103103 5.372117 3.850495 6.083254 6.083137 3.301151 2.193189 1.094756 4.677529 5.804529 5.953619 7.161654 5.992747 5.992534 7.161558 5.953506 2.560430 0.000000 2.133771 5.044949 2.687119 4.886482 4.098561 6.085630 5.695746 2.743958 4.987239 3.977192 1.103248 4.407445 6.700356 6.808588 5.937789 5.231966 6.463942 6.336476 6.005493 4.427672 0.000000 2.133758 5.045155 2.687401 4.886486 4.098661 5.696615 6.085024 2.744078 4.987548 3.977538 1.103250 4.407202 6.337445 6.464670 5.233419 5.936569 6.808027 6.699958 6.005825 4.428039 1.793557 0.000000 2.048910 5.679360 3.788210 4.779733 4.466750 5.773897 5.772889 3.307282 5.954452 5.153995 1.099374 3.977919 6.615227 6.296851 5.478705 5.476883 6.295937 6.614325 7.037602 5.775577 1.818713 1.818708 0.000000 1.4033514 0.9601345 0.6547403 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3940 LenP2D= 13832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.50D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.900676347199 -495.957237668224 -0.056561321025 -496.082746366500 -0.125508698276 -496.083210560245 -0.000464193745 -496.090345895438 -0.007135335193 -496.091102280637 -0.000756385199 -496.091129558141 -0.000027277504 -496.091132383375 -0.000002825234 -496.091133500980 -0.000001117605 -496.091257843369 -0.000124342389 -496.091257983752 -0.000000140383 -496.091257967170 0.000000016582 -496.091258016839 -0.000000049669 -496.091258020075 -0.000000003237 -496.091258020267 -0.000000000192 -496.091258020310 -0.000000000043 -496.091258020306 0.000000000004 -496.091258020 17 4.945253768364e+02 -2.402424707265e+03 7.886691596291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38434712e-01 -2.12077272e-01 -4.47925381e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030334932 -0.008895023 0.000051539 -0.003940042 0.011353916 0.000015696 0.013267947 -0.003278398 -0.000005929 -0.004527275 -0.008365417 0.000020324 -0.071353086 -0.022472247 -0.000068965 -0.001183861 0.004159018 -0.005798208 -0.001257501 0.004142677 0.005825082 0.051876881 -0.007220860 -0.000074502 -0.012031799 0.027314581 0.000022572 0.023941919 0.001558352 0.000045482 0.021817566 -0.013401713 0.000007584 0.007243708 -0.003661401 -0.000001558 -0.000860746 0.006078840 0.000850568 -0.004737275 -0.004614086 0.000460956 0.002830806 -0.001413081 -0.006300475 0.002850129 -0.001434359 0.006308214 -0.004703268 -0.004574507 -0.000485359 -0.000861095 0.006061479 -0.000837634 0.001057791 0.008210872 -0.000007833 0.006045946 0.006022676 -0.000012542 0.005804227 0.004911188 0.001901741 0.005816728 0.004926377 -0.001918283 -0.006762769 -0.005408885 0.000001531 0.071353086 0.013543654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.104873493129 -496.104905887841 -0.000032394712 -496.104897047665 0.000008840176 -496.104908350504 -0.000011302839 -496.104908679758 -0.000000329254 -496.104908695153 -0.000000015395 -496.104908697691 -0.000000002538 -496.104908698082 -0.000000000391 -496.104908698105 -0.000000000023 -496.104908698114 -0.000000000009 -496.104908698 10 4.937246471291e+02 -2.379599655565e+03 7.778329089004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.804980 -14.016280 -14.012291 -10.001778 -9.953287 -9.948570 -9.948299 -9.939775 -9.904970 -9.877454 -9.877440 -0.988946 -0.899112 -0.834508 -0.734964 -0.689812 -0.652081 -0.607438 -0.602000 -0.572878 -0.516581 -0.485779 -0.479707 -0.434696 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-0.00030 -0.86263 -0.77120 -0.33745 -0.00042 -0.47755 0.28825 0.41022 -0.00064 0.94174 -0.78588 -1.14830 0.00031 0.13994 -0.00402 1.64205 0.26102 -1.22310 -0.00046 0.10995 0.01781 -0.18079 -0.45470 -0.19114 -0.00220 0.03021 -0.10444 0.00240 -0.02324 0.00000 -0.01010 0.01686 0.02361 -0.04113 0.01003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85935 0.94753 0.89209 1.09631 1.04265 1.28967 0.29107 0.24365 0.47022 1.15977 0.83027 0.88842 0.76743 1.13986 0.96857 0.80765 0.24027 -0.06167 0.27830 1.15971 0.83038 0.88337 0.73942 1.12093 0.96706 0.85222 0.21778 -0.04512 0.31160 1.17430 0.81410 0.72490 0.59960 0.85290 0.91692 0.85886 0.04617 0.15802 0.02299 1.17443 0.81396 0.76873 0.38085 0.91564 0.87331 0.76179 -0.01661 -0.06493 0.23456 1.17427 0.81434 0.72657 0.69306 0.89490 0.93083 0.87372 0.20588 0.22830 0.15977 1.17427 0.81434 0.72657 0.69305 0.89492 0.93085 0.87367 0.20590 0.22836 0.15970 1.17440 0.81395 0.77709 0.32703 0.92686 0.79184 0.81025 0.13252 0.00852 0.20272 1.17439 0.81426 0.76907 0.46298 0.87580 0.94487 0.77839 0.10797 0.15184 0.23348 1.17443 0.81426 0.77271 0.45892 0.95679 0.86781 0.76114 0.16555 0.06156 0.22538 1.17438 0.81429 0.75256 0.67346 0.71910 0.92795 0.97852 0.07302 0.18510 0.20579 0.51468 0.23492 0.50823 0.25387 0.51127 0.27373 0.51121 0.27195 0.51121 0.27194 0.51127 0.27372 0.50823 0.25388 0.51443 0.24571 0.51438 0.24723 0.51005 0.25091 0.51005 0.25091 0.51359 0.25681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C H H H H H H H H H H H H -0.264874 -0.018873 -0.037343 -0.168766 0.158263 -0.701647 -0.701639 0.034826 -0.313045 -0.258560 -0.504169 0.250396 0.237904 0.214991 0.216840 0.216850 0.215001 0.237888 0.239867 0.238399 0.239047 0.239039 0.229607 0.00000 5.24427210e-01 -2.79156648e-01 3.47211177e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3330 -0.7095 0.0001 1.5100 -63.8121 -60.0173 -67.0335 0.5646 0.0004 0.0031 -0.1912 3.6037 -3.4125 0.5646 0.0004 0.0031 17.1623 16.1562 0.0362 28.0152 -10.8832 0.0095 5.9377 0.2415 0.0226 0.0069 -1361.9425 -772.7548 -247.9393 -0.7791 -0.0811 -6.6963 -0.0575 -0.0859 -0.1195 -323.8890 -277.1897 -196.2520 -0.0067 -0.0228 -4.1736 0 -496.1049087 5.913E-9 1.685E-4 -0.1421205,2.6792258,-2.5371053,0.4197692,0.000314,0.0023395 C01 [X(C8H12N2O1)] 0.5244272 -0.2791566 0.0000347 @ -0.000226515 0.000015273 -0.000002115 -0.000361671 -0.000667878 0.000000570 -0.000098500 -0.000076341 0.000000027 -0.000034436 0.000035138 0.000000783 0.000309885 0.000658851 0.000002638 0.000112207 0.000004000 0.000112265 0.000113441 0.000004340 -0.000114969 -0.000133533 -0.000079885 0.000007670 0.000496297 0.000105729 -0.000003455 -0.000220741 0.000270426 -0.000006158 0.000455217 0.000166955 -0.000002035 -0.000061032 -0.000058561 0.000000195 -0.000057314 0.000004853 -0.000052870 -0.000028475 -0.000000607 0.000002985 0.000019677 0.000011136 -0.000021665 0.000019897 0.000010848 0.000021915 -0.000027955 -0.000000942 -0.000003830 -0.000056937 0.000004993 0.000052865 -0.000048376 -0.000008024 0.000001875 0.000044818 -0.000094596 0.000002672 -0.000109922 -0.000089458 0.000009256 -0.000108951 -0.000089622 -0.000008385 0.000002919 -0.000126630 -0.000000231 140.09839999999997 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033166 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15813.inp" -scrdir="/scratch/" chk=000033166-Freq.chk nprocshared=8 mem=31GB #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 000033166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000628 0.000170 0.007698 0.003073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.613322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.9371925521 134 312 134 41 41 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655226 0.000000 2.365354 2.833796 0.000000 2.909090 2.475925 3.852346 0.000000 2.417847 1.360939 2.455101 1.521623 0.000000 3.998658 3.029379 4.780933 1.552146 2.520189 0.000000 3.997935 3.029680 4.780576 1.552165 2.520155 2.556225 0.000000 1.386294 2.410753 1.354703 2.599994 1.438609 3.650129 3.649725 0.000000 4.096667 1.370037 2.420144 3.736311 2.347906 4.296789 4.296928 2.711146 0.000000 3.595783 2.423657 1.368133 4.277368 2.755749 5.026759 5.026626 2.319527 1.408433 0.000000 1.479319 4.850361 2.716981 4.388409 3.759192 5.420975 5.420154 2.439613 4.970414 4.085080 0.000000 2.384594 3.365130 3.995343 1.104157 2.134286 2.177706 2.177697 2.642084 4.481880 4.732831 3.801437 0.000000 4.713727 2.735746 5.008780 2.190905 2.761510 1.104188 2.822726 4.067036 3.968662 4.950342 6.129270 3.093353 0.000000 4.695247 4.042601 5.777683 2.194947 3.481877 1.105321 2.780107 4.566526 5.353136 6.093575 6.107296 2.537316 1.795621 0.000000 3.855461 3.385642 4.651347 2.210096 2.795444 1.105357 3.526607 3.606353 4.454632 4.990615 5.141175 2.518304 1.790942 1.789570 0.000000 3.854173 3.386094 4.650710 2.210116 2.795383 3.526606 1.105356 3.605644 4.454849 4.990375 5.139687 2.518296 3.845821 3.790954 4.387384 0.000000 4.694641 4.042830 5.777395 2.194971 3.481858 2.780121 1.105321 4.566210 5.353249 6.093469 6.106577 2.537320 3.153564 2.545668 3.790967 1.789569 0.000000 4.713099 2.736093 5.008436 2.190913 2.761480 2.822708 1.104190 4.066667 3.968823 4.950211 6.128527 3.093344 2.640026 3.153532 3.845810 1.790950 1.795610 0.000000 5.190413 2.104730 3.415298 4.580464 3.322935 4.963563 4.963863 3.805077 1.093958 2.190330 6.037938 5.430874 4.419242 5.990624 5.168507 5.168988 5.990874 4.419595 0.000000 4.464625 3.420546 2.103103 5.372116 3.850494 6.083253 6.083137 3.301150 2.193188 1.094755 4.677529 5.804528 5.953619 7.161653 5.992747 5.992534 7.161558 5.953505 2.560430 0.000000 2.133771 5.044949 2.687118 4.886482 4.098561 6.085629 5.695745 2.743958 4.987238 3.977192 1.103248 4.407444 6.700356 6.808588 5.937789 5.231967 6.463943 6.336476 6.005492 4.427672 0.000000 2.133758 5.045155 2.687401 4.886486 4.098662 5.696615 6.085025 2.744078 4.987549 3.977539 1.103250 4.407201 6.337445 6.464670 5.233418 5.936569 6.808027 6.699958 6.005826 4.428040 1.793557 0.000000 2.048911 5.679361 3.788211 4.779733 4.466751 5.773897 5.772889 3.307283 5.954452 5.153996 1.099374 3.977919 6.615228 6.296851 5.478705 5.476884 6.295938 6.614325 7.037603 5.775578 1.818713 1.818708 0.000000 C8H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23ON2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4033512 0.9601347 0.6547403 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= 4095 NPrTT= 20770 LenC2= 3940 LenP2D= 13832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.50D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.923843918089 -495.969568148755 -0.045724230665 -496.091193006513 -0.121624857758 -496.093182691927 -0.001989685415 -496.103839598041 -0.010656906114 -496.104800952411 -0.000961354371 -496.104834850500 -0.000033898088 -496.104837034006 -0.000002183506 -496.104838463356 -0.000001429350 -496.104885741985 -0.000047278630 -496.104885761459 -0.000000019474 -496.104885822465 -0.000000061006 -496.104885877567 -0.000000055102 -496.104885884862 -0.000000007296 -496.104885885125 -0.000000000263 -496.104885885159 -0.000000000033 -496.104885885168 -0.000000000010 -496.104885885 17 4.937246851055e+02 -2.379599681592e+03 7.778329180492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.50D+02 9.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 9.86D+01 2.24D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 3.59D-01 6.87D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.71D-04 2.06D-03. 39 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 2.21D-08 1.81D-05. 5 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 2.07D-12 1.61D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 6.45D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.008 2.435 122.634 0.000 0.003 66.886 210.506 5.696 247.280 0.000 0.016 99.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.600S Tue May 2 21:39:00 2017 -18.80498 -14.01628 -14.01229 -10.00178 -9.95329 -9.94857 -9.94830 -9.93977 -9.90497 -9.87746 -9.87745 -0.98894 -0.89910 -0.83451 -0.73497 -0.68981 -0.65208 -0.60744 -0.60200 -0.57288 -0.51658 -0.48578 -0.47970 -0.43469 -0.42233 -0.41063 -0.38834 -0.38234 -0.38038 -0.37179 -0.34901 -0.33037 -0.30917 -0.30666 -0.30328 -0.29727 -0.27847 -0.27412 -0.24823 -0.21330 -0.20165 -0.07999 -0.04972 0.04187 0.06943 0.09110 0.10562 0.12666 0.12787 0.13223 0.13393 0.14062 0.16021 0.16224 0.16781 0.17333 0.17340 0.19209 0.19214 0.19880 0.20364 0.22481 0.23007 0.23199 0.24441 0.25574 0.26519 0.27086 0.28817 0.29859 0.30534 0.31959 0.32936 0.33826 0.34154 0.35499 0.35545 0.36620 0.38703 0.40031 0.41121 0.41390 0.42617 0.45132 0.47776 0.47838 0.50176 0.52525 0.54214 0.57999 0.59586 0.61140 0.66357 0.68965 0.69168 0.70768 0.76028 0.77977 0.80435 0.82495 0.86910 0.89218 0.90208 0.95814 0.98411 0.99752 1.04542 1.05195 1.06946 1.07873 1.09060 1.11635 1.12714 1.14729 1.15342 1.17810 1.21633 1.23913 1.30347 1.40266 1.42457 1.53105 1.75889 22.35268 22.40037 22.51362 22.57268 22.61014 22.62967 22.67541 22.69104 31.49153 31.55650 41.53705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C H H H H H H H H H H H H -0.264853 -0.018761 -0.037357 -0.168641 0.158142 -0.701689 -0.701681 0.034813 -0.313040 -0.258592 -0.504162 0.250370 0.237914 0.214994 0.216851 0.216861 0.215005 0.237898 0.239863 0.238391 0.239041 0.239034 0.229600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.264853 -0.018761 -0.037357 0.081729 0.158142 -0.031930 -0.031917 0.034813 -0.073177 -0.020200 0.203513 0.00000 5.38732649e-01 -2.50123586e-01 6.07349741e-05 1.19008010e+02 2.43530383e+00 1.22634246e+02 3.04632759e-04 3.30442546e-03 6.68858681e+01 -15.5886 -14.1114 -11.2622 -2.6655 0.0008 0.0009 0.0011 88.6004 117.2635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4396 88.5287 117.2569 155.2167 157.3166 198.0603 213.2476 224.3990 249.7073 291.1272 356.5277 405.9249 482.7074 516.1714 578.0457 579.6077 599.9155 704.0204 802.1575 834.5124 851.8094 888.2773 923.1835 937.8905 952.6896 956.3897 1039.4659 1066.6343 1092.8334 1106.6976 1112.1072 1143.5307 1171.0296 1242.9068 1261.6674 1273.3123 1315.7794 1338.2029 1367.4702 1377.8873 1390.1379 1418.4364 1439.6170 1448.6803 1461.2332 1464.9273 1470.9466 1475.6548 1488.4930 1509.0228 1519.5964 2979.0288 2980.8923 3000.0651 3037.8033 3073.8479 3077.9902 3086.9690 3095.1445 3100.0803 3138.0034 3143.5420 3166.0892 2.8774 3.8404 3.2628 3.0761 1.1572 1.2804 1.9122 1.5939 1.6367 2.8171 4.5544 2.9257 5.1657 8.8131 3.4081 7.1659 3.4410 4.2509 8.1911 5.2691 1.2432 2.9327 1.1627 1.4426 8.8893 1.4734 2.1927 3.2257 1.8235 2.7008 1.2655 1.4138 2.0278 2.8216 2.4825 3.6111 1.2901 1.9221 1.1902 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