Gaussian 09 GINC-KIMIK2031 CBGUSER 000239816 EM64L-G09RevD.01 4-Feb-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 118.0697 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21099.inp" -scrdir="/scratch/" chk=000239816.chk nprocshared=4 mem=7GB #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 000239816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 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 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 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 23 7 24 5 8 9 5 6 10 11 12 7 13 14 15 16 17 18 19 20 21 22 1.4383 0.9738 1.4345 0.9749 1.4972 1.4934 1.4936 1.5473 1.5301 1.1151 1.1119 1.1094 1.5296 1.1144 1.1042 1.1053 1.1067 1.0995 1.1026 1.1017 1.1022 1.0997 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 4 7 5 5 8 1 1 1 5 5 6 3 3 3 4 4 11 4 4 4 7 7 13 2 2 2 6 6 15 3 3 3 17 17 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 8 9 9 5 6 10 6 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 111.6463 110.8121 110.7078 110.9181 110.2117 107.9287 110.9581 101.7025 112.5764 111.3473 111.7442 108.3871 113.9239 109.9079 108.7428 109.8533 105.9737 111.3278 108.8798 111.1442 109.9166 110.5253 104.8348 110.7642 109.3558 102.5289 111.8901 112.3291 109.558 115.057 108.8377 109.0569 108.1675 108.5829 106.8303 108.7047 115.0018 109.3547 108.3324 106.9766 108.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 23 23 23 24 24 24 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 13 13 13 14 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 6 10 6 15 16 4 11 12 4 11 12 17 18 19 17 18 19 20 21 22 20 21 22 3 11 12 3 11 12 3 11 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 -69.5734 54.2077 173.1853 60.9875 -62.7785 -178.9804 -154.3554 84.453 -34.2885 82.9677 -38.2239 -156.9654 -60.2724 178.1826 61.9821 62.8145 -58.7305 -174.931 -174.1241 64.2552 -57.6587 62.912 -58.7087 179.3774 -166.6958 -42.3587 73.2033 70.5073 -165.1556 -49.5936 -55.8816 68.4555 -175.9825 61.5195 -177.1473 -62.1619 -177.3994 -56.0662 58.9192 -51.2239 70.1093 -174.9053 -178.8133 -56.5142 67.1996 60.4604 -177.2405 -53.5268 -54.7808 67.5183 -168.768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3422 LenP2D= 11976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.39D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00317 0.00376 0.00399 0.00458 0.00514 0.01041 0.01235 0.01588 0.03542 0.04126 0.04411 0.04758 0.04847 0.05055 0.05421 0.05943 0.06834 0.06850 0.07273 0.07320 0.07712 0.08377 0.09246 0.11926 0.12340 0.12935 0.14023 0.15063 0.15967 0.16000 0.16041 0.16049 0.16090 0.16196 0.16797 0.17162 0.17798 0.18983 0.20150 0.21705 0.22559 0.23088 0.26865 0.28546 0.29666 0.29840 0.32167 0.32194 0.32406 0.32691 0.32971 0.33107 0.33279 0.33345 0.33394 0.33438 0.33483 0.33591 0.33729 0.34184 0.34298 0.40138 0.41914 0.52514 0.53230 RFO step: Lambda=-2.52023771D-07. 1 2 3 0.00217278 0.00000293 0.00000000 0.00000222 0.00000076 0.00000076 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 A40 A41 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 D49 D50 D51 2.80226 1.87513 2.78696 1.87179 2.79690 2.79238 2.79302 2.92712 2.90935 2.08818 2.11552 2.09753 2.90808 2.08960 2.10439 2.09671 2.08558 2.11577 2.08796 2.08757 2.08713 2.11573 2.08530 1.88861 1.89674 1.96381 1.97291 1.95052 1.90472 1.95293 1.78793 1.96998 1.92392 1.91595 1.98173 1.96476 1.87975 1.87855 1.88614 1.86830 1.96628 1.89296 1.89898 1.91876 1.91893 1.86494 1.96307 1.93936 1.81462 1.92609 1.92669 1.88994 1.98133 1.91194 1.91656 1.88171 1.88589 1.88365 1.90933 1.97214 1.93015 1.88761 1.87745 1.88431 -1.11659 1.07636 3.12748 1.06440 -1.10483 -3.13420 -2.79304 1.35012 -0.70533 1.26031 -0.87971 -2.93517 -1.11943 3.05941 0.99360 1.12217 -0.98217 -3.04798 -3.08920 1.09007 -1.02442 0.95722 -1.14669 3.02200 -3.03878 -0.85188 1.16035 1.06135 -3.03494 -1.02271 -1.08802 1.09888 3.11110 1.14406 -3.01103 -0.98849 -2.98249 -0.85439 1.16814 -0.82870 1.29940 -2.96125 3.13890 -0.96775 1.12082 1.02545 -3.08120 -0.99262 -1.02303 1.15351 -3.04110 -0.00004 0.00011 -0.00003 0.00010 0.00011 0.00008 0.00009 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00010 -0.00007 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00030 0.00002 -0.00025 0.00004 0.00042 0.00037 0.00035 -0.00004 -0.00007 -0.00001 0.00000 -0.00002 0.00012 -0.00002 0.00010 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00057 -0.00041 -0.00041 0.00012 0.00013 0.00027 -0.00012 -0.00022 -0.00016 -0.00013 -0.00025 -0.00015 0.00012 0.00018 0.00026 0.00008 -0.00009 0.00014 0.00000 0.00008 -0.00023 -0.00003 0.00015 0.00029 -0.00014 -0.00012 -0.00014 -0.00025 -0.00009 -0.00015 0.00023 0.00022 0.00007 -0.00010 -0.00026 -0.00012 0.00022 0.00008 0.00019 -0.00037 -0.00034 -0.00031 -0.00004 0.00006 -0.00002 -0.00093 -0.00080 -0.00089 0.00048 0.00061 0.00053 0.00107 0.00102 0.00108 -0.00032 -0.00038 -0.00032 -0.00095 -0.00100 -0.00098 0.00053 0.00049 0.00051 0.00088 0.00056 0.00102 0.00070 0.00038 0.00084 0.00115 0.00083 0.00130 -0.00146 -0.00148 -0.00172 -0.00129 -0.00131 -0.00155 -0.00178 -0.00179 -0.00203 -0.00019 -0.00013 -0.00046 -0.00013 -0.00006 -0.00040 0.00010 0.00016 -0.00017 0.00007 0.00016 0.00003 0.00012 0.00015 0.00017 0.00019 -0.00006 0.00017 -0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00011 -0.00008 -0.00006 -0.00008 0.00014 -0.00007 -0.00043 -0.00032 -0.00042 0.00007 -0.00021 -0.00004 0.00004 -0.00053 0.00020 0.00026 0.00001 0.00019 -0.00038 -0.00013 0.00018 0.00001 0.00014 0.00010 -0.00008 -0.00011 0.00007 -0.00018 0.00021 0.00001 0.00002 -0.00021 0.00021 0.00001 -0.00007 -0.00014 -0.00008 0.00001 -0.00002 0.00000 0.00025 -0.00012 -0.00008 0.00012 -0.00002 0.00014 -0.00003 0.00036 0.00061 0.00034 0.00002 -0.00027 -0.00009 -0.00254 -0.00263 -0.00250 -0.00194 -0.00203 -0.00190 -0.00022 -0.00004 -0.00031 -0.00065 -0.00048 -0.00075 -0.00202 -0.00186 -0.00185 -0.00131 -0.00115 -0.00114 -0.00047 -0.00069 -0.00043 -0.00064 -0.00086 -0.00060 -0.00098 -0.00121 -0.00095 0.00087 0.00096 0.00111 0.00100 0.00110 0.00124 0.00149 0.00158 0.00173 -0.00117 -0.00098 -0.00092 -0.00118 -0.00099 -0.00093 -0.00137 -0.00118 -0.00112 -0.00023 0.00019 -0.00023 0.00016 0.00057 0.00053 0.00054 -0.00010 0.00009 -0.00002 0.00001 -0.00006 0.00017 -0.00003 0.00011 0.00006 0.00001 0.00008 -0.00010 -0.00008 -0.00010 0.00012 -0.00007 -0.00043 -0.00031 -0.00100 -0.00034 -0.00063 0.00009 0.00017 -0.00026 0.00008 0.00005 -0.00015 0.00006 -0.00063 -0.00027 0.00030 0.00019 0.00040 0.00018 -0.00018 0.00003 0.00007 -0.00010 -0.00002 -0.00002 0.00017 0.00008 0.00007 -0.00011 -0.00020 -0.00040 -0.00017 -0.00015 0.00021 0.00022 0.00033 -0.00021 -0.00034 0.00001 0.00020 0.00022 0.00016 -0.00001 0.00028 0.00003 -0.00002 -0.00022 -0.00011 -0.00347 -0.00343 -0.00338 -0.00146 -0.00141 -0.00137 0.00086 0.00097 0.00077 -0.00097 -0.00086 -0.00107 -0.00297 -0.00286 -0.00283 -0.00078 -0.00067 -0.00064 0.00041 -0.00014 0.00058 0.00007 -0.00048 0.00024 0.00017 -0.00037 0.00035 -0.00060 -0.00051 -0.00061 -0.00029 -0.00021 -0.00031 -0.00029 -0.00021 -0.00030 -0.00136 -0.00110 -0.00138 -0.00131 -0.00105 -0.00133 -0.00127 -0.00101 -0.00129 2.80203 1.87531 2.78674 1.87195 2.79747 2.79291 2.79356 2.92702 2.90945 2.08816 2.11553 2.09746 2.90825 2.08956 2.10450 2.09678 2.08558 2.11586 2.08786 2.08749 2.08702 2.11586 2.08523 1.88817 1.89643 1.96282 1.97257 1.94990 1.90481 1.95310 1.78767 1.97006 1.92396 1.91580 1.98179 1.96413 1.87947 1.87885 1.88633 1.86870 1.96646 1.89278 1.89901 1.91883 1.91883 1.86493 1.96305 1.93953 1.81470 1.92616 1.92658 1.88974 1.98094 1.91177 1.91641 1.88192 1.88612 1.88398 1.90912 1.97180 1.93015 1.88781 1.87767 1.88447 -1.11660 1.07664 3.12751 1.06438 -1.10504 -3.13431 -2.79651 1.34670 -0.70872 1.25885 -0.88113 -2.93654 -1.11857 3.06038 0.99437 1.12120 -0.98303 -3.04904 -3.09217 1.08721 -1.02725 0.95644 -1.14736 3.02136 -3.03837 -0.85202 1.16093 1.06142 -3.03542 -1.02247 -1.08785 1.09850 3.11145 1.14346 -3.01154 -0.98910 -2.98278 -0.85460 1.16784 -0.82899 1.29919 -2.96155 3.13754 -0.96886 1.11944 1.02415 -3.08225 -0.99395 -1.02430 1.15249 -3.04240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000030 0.008215 0.002173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.776292e-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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 23 7 24 5 8 9 5 6 10 11 12 7 13 14 15 16 17 18 19 20 21 22 1.4829 0.9923 1.4748 0.9905 1.4801 1.4777 1.478 1.549 1.5396 1.105 1.1195 1.11 1.5389 1.1058 1.1136 1.1095 1.1036 1.1196 1.1049 1.1047 1.1045 1.1196 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A40 A41 4 7 5 5 8 1 1 1 5 5 6 3 3 3 4 4 11 4 4 4 7 7 13 2 2 2 6 6 15 3 3 3 17 17 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 8 9 9 5 6 10 6 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.2092 108.6751 112.5183 113.0393 111.7567 109.1325 111.8944 102.4409 112.8715 110.2323 109.7757 113.5449 112.5724 107.7016 107.6332 108.0676 107.0457 112.6595 108.4588 108.8033 109.9366 109.9467 106.8533 112.4758 111.117 103.9701 110.3568 110.3911 108.2858 113.5221 109.5463 109.8108 107.8142 108.0536 107.9254 109.3967 112.9954 110.5892 108.1521 107.5699 107.9628 -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 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 D49 D50 23 23 23 24 24 24 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 13 13 13 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 10 6 15 16 4 11 12 4 11 12 17 18 19 17 18 19 20 21 22 20 21 22 3 11 12 3 11 12 3 11 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 -63.9761 61.6709 179.1915 60.9854 -63.3019 -179.5765 -160.0293 77.3563 -40.4126 72.2105 -50.4038 -168.1728 -64.1386 175.2912 56.9294 64.2958 -56.2744 -174.6363 -176.9981 62.4567 -58.6949 54.8446 -65.7006 173.1478 -174.1091 -48.8092 66.4829 60.8109 -173.8891 -58.5971 -62.3389 62.961 178.2531 65.5497 -172.5194 -56.6365 -170.8841 -48.9532 66.9297 -47.481 74.4499 -169.6672 179.8457 -55.4482 64.2185 58.7542 -176.5397 -56.8731 -58.6151 66.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266595 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-0.01829 -0.02393 -0.00765 0.01058 0.00309 -0.02231 0.03531 -0.00059 -0.02231 0.00078 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85954 0.94173 0.89537 1.30794 1.06208 1.09763 0.50971 0.32018 0.30700 1.13229 0.85955 0.94441 0.88641 1.25811 1.18974 1.01499 0.48218 0.43930 0.22024 1.15953 0.83079 0.84179 0.76058 1.02805 1.05342 0.88882 0.23744 0.26017 0.04264 1.17446 0.81404 0.74745 0.52512 0.86537 0.72960 0.94565 0.01118 0.02961 0.22858 1.17438 0.81410 0.73351 0.65063 0.86745 0.82932 0.92445 0.09641 0.13774 0.17062 1.17428 0.81419 0.72871 0.60004 0.87767 0.92333 0.87776 0.07488 0.22440 0.14369 1.17439 0.81423 0.74480 0.59412 0.84048 0.88505 0.86885 0.09971 0.16255 0.14179 1.17430 0.81432 0.73619 0.67948 0.86057 0.93801 0.87862 0.15310 0.22116 0.17012 1.17429 0.81431 0.73543 0.68585 0.92803 0.94468 0.80630 0.20622 0.22906 0.10163 0.51545 0.26305 0.51152 0.26537 0.51512 0.29219 0.50283 0.23782 0.51490 0.30990 0.51673 0.28241 0.51575 0.26795 0.51626 0.28324 0.51410 0.26124 0.51525 0.25707 0.51409 0.25619 0.51539 0.28246 0.51576 0.25716 0.49763 0.17943 0.49865 0.17489 2.4763 1.2116 2.0179 3.4164 -60.0535 -63.7160 -51.0475 -5.8956 -4.6848 5.4116 -1.7812 -5.4437 7.2249 -5.8956 -4.6848 5.4116 28.8116 5.0850 8.1308 11.4091 20.9450 11.4687 -14.4789 -2.2905 9.6736 -5.7428 -1769.4795 -409.6649 -270.4773 -86.6318 24.9963 -15.2294 56.5423 44.7853 20.9646 -376.5565 -277.8578 -112.6517 15.9074 14.4335 12.1388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427263 0.000000 3.805590 5.359779 0.000000 1.482891 3.874957 2.534059 0.000000 2.470611 5.073972 1.480055 1.548965 0.000000 2.504371 2.505689 3.078257 1.539564 2.573572 0.000000 3.082810 1.474798 4.432936 2.562019 3.941205 1.538890 0.000000 4.919317 6.503185 1.477664 3.824129 2.459516 4.265305 5.721545 0.000000 4.397434 5.931950 1.478004 3.139086 2.467243 3.869491 4.912857 2.446846 0.000000 2.031270 4.115658 2.823483 1.105019 2.191853 2.177733 2.717262 4.253989 2.870709 0.000000 2.601664 5.985331 2.171591 2.168662 1.119483 3.513191 4.726380 2.905704 2.705067 2.522196 0.000000 2.749036 5.219933 2.102760 2.167429 1.109963 2.788155 4.258595 2.542498 3.394715 3.090788 1.792693 0.000000 3.438260 2.759928 2.643336 2.161252 2.716538 1.105767 2.179762 3.764723 3.406897 2.592352 3.767326 2.993772 0.000000 2.723744 2.762309 3.526538 2.171535 2.867344 1.113597 2.185755 4.432182 4.602985 3.084317 3.820913 2.630387 1.782366 0.000000 2.730516 2.141297 5.063021 2.786468 4.276553 2.187960 1.109534 6.349718 5.551773 2.963320 4.889095 4.537069 3.101631 2.570434 0.000000 3.538286 2.044243 4.516795 2.853623 4.225889 2.183969 1.103640 5.909990 4.659169 2.567641 4.921838 4.781666 2.503506 3.102593 1.793737 0.000000 5.207020 7.410041 2.181193 4.316904 2.811662 5.047659 6.497618 1.119618 2.797918 4.685968 2.821872 2.912479 4.695708 5.206875 7.010080 6.664266 0.000000 5.845757 6.886871 2.120560 4.617696 3.408683 4.871950 6.244355 1.104900 2.668000 4.917748 3.893106 3.570670 4.159238 5.115212 6.998969 6.327274 1.797572 0.000000 4.970577 6.379162 2.123749 4.001463 2.692530 4.214248 5.734170 1.104694 3.400732 4.670323 3.289189 2.303748 3.779128 4.101565 6.329011 6.114468 1.800139 1.786753 0.000000 5.426486 6.377999 2.118629 4.085591 3.413240 4.548074 5.542292 2.654522 1.104461 3.816116 3.742340 4.208287 3.858495 5.271785 6.311194 5.217763 3.096087 2.395850 3.648112 0.000000 4.641062 6.849240 2.175060 3.638395 2.800385 4.667719 5.707432 2.801512 1.119596 3.314438 2.571089 3.731162 4.374255 5.350825 6.201181 5.451340 2.691309 3.127897 3.821175 1.801055 0.000000 4.065488 5.336085 2.132910 2.811389 2.727556 3.505801 4.256009 3.404721 1.103494 2.211731 3.005725 3.768560 3.143048 4.429200 4.878791 3.820661 3.828688 3.652844 4.233936 1.781389 1.798119 0.000000 0.992276 4.577766 4.067172 2.025632 2.666942 2.693362 3.426647 4.970940 4.926101 2.865648 2.887763 2.523264 3.648702 2.489618 3.048824 4.114284 5.263710 5.953448 4.807780 5.920618 5.193413 4.753856 0.000000 4.515955 0.990508 5.612239 4.121775 5.213834 2.697010 2.022780 6.621449 6.391829 4.587833 6.150767 5.149828 3.056426 2.534257 2.425408 2.876533 7.526004 7.066553 6.333980 6.872280 7.289953 5.919659 4.449690 0.000000 2.2478809 0.7432063 0.6512960 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3418 LenP2D= 11958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.994764296660 -442.050090875630 -0.055326578970 -442.207447038790 -0.157356163160 -442.213748175731 -0.006301136941 -442.216549970989 -0.002801795259 -442.216558559050 -0.000008588061 -442.216565047169 -0.000006488119 -442.216506712490 0.000058334680 -442.216506796108 -0.000000083618 -442.216506822585 -0.000000026478 -442.216506839377 -0.000000016791 -442.216506840712 -0.000000001335 -442.216506840723 -0.000000000011 -442.216506840729 -0.000000000006 -442.216506841 14 4.403233880760e+02 -2.013172835255e+03 6.406894089334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27416128. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74246754e-01 4.76669762e-01 7.93920498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012748162 0.024167763 -0.017254819 -0.016885179 -0.023202910 0.003046064 0.016959693 0.012489282 0.003702089 0.010179953 -0.001258518 0.004654837 -0.003511806 -0.013718470 -0.007188488 0.006877846 -0.012865744 -0.011336421 0.000716010 0.001198829 -0.004743882 -0.010829432 -0.012490293 -0.001365818 -0.011942915 -0.011404351 0.003434282 0.002238969 -0.004148196 0.008151550 0.002194425 0.000185188 -0.003423011 -0.001568445 -0.003533212 0.000044266 -0.002765919 0.004173832 -0.002428351 -0.000820345 0.006656435 0.004054009 0.003648620 0.004666652 -0.004393418 0.004452076 0.005540055 -0.000437337 0.006380730 0.008405696 -0.001858703 0.001653262 -0.001318757 -0.000926463 -0.000736522 0.001071197 0.002035083 0.001282488 -0.001509552 -0.000200925 0.006952601 0.008202393 0.001063931 -0.000363488 0.000764976 -0.001095082 -0.000631814 0.002925507 0.014552977 -0.000732648 0.005002198 0.011913630 0.024167763 0.007987359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.223956062698 -442.224006347426 -0.000050284728 -442.224004492056 0.000001855370 -442.224007302580 -0.000002810524 -442.224007328561 -0.000000025981 -442.224007334683 -0.000000006121 -442.224007334811 -0.000000000128 -442.224007334826 -0.000000000015 -442.224007334816 0.000000000010 -442.224007335 9 4.400513074973e+02 -2.005727273148e+03 6.370853864606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27415753. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 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 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 -18.760493 -18.750112 -13.995861 -9.951933 -9.934081 -9.923503 -9.915098 -9.913911 -9.892523 -0.927355 -0.914651 -0.840169 -0.708049 -0.653726 -0.640454 -0.584960 -0.548924 -0.524118 -0.448526 -0.437789 -0.428110 -0.422376 -0.404688 -0.394391 -0.369530 -0.350089 -0.347598 -0.340152 -0.336754 -0.327466 -0.320415 -0.304387 -0.273157 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 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0.51295 0.26210 0.50829 0.29800 0.51515 0.25848 0.49088 0.18881 0.49206 0.18154 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 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.436904 -0.437617 -0.097980 -0.089134 -0.377651 -0.412676 -0.319628 -0.608220 -0.616849 0.218258 0.216854 0.186411 0.257396 0.169359 0.205245 0.211831 0.191576 0.223584 0.224387 0.224957 0.193708 0.226373 0.320313 0.326407 0.00000 1.01810624e+00 3.33824976e-01 7.57632613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5878 0.8485 1.9257 3.3354 -60.4967 -65.1994 -50.6016 -5.4682 -5.1301 4.7180 -1.7308 -6.4335 8.1643 -5.4682 -5.1301 4.7180 25.9206 -0.3134 6.7034 15.2244 17.6341 16.0428 -15.0514 -0.4923 10.4224 -1.1939 -1761.2148 -474.6318 -250.5595 -90.1063 -19.0918 -20.3993 36.3789 25.0541 2.5810 -389.8102 -275.8315 -108.2146 -6.8285 -1.9133 11.3060 0 -442.2240073 4.498E-9 5.829E-5 -1.2868129,-4.7831511,6.069964,-4.0654887,-3.8141391,3.5076848 C01 [X(C6H15N1O2)] 1.0181062 0.333825 0.7576326 @ 0.000006417 -0.000003027 -0.000179997 0.000017338 -0.000042955 -0.000112846 -0.000079128 -0.000092133 -0.000001403 0.000067553 0.000007228 0.000071404 -0.000091899 0.000182664 0.000075963 0.000006135 -0.000083630 -0.000000541 -0.000040057 -0.000017070 0.000053457 0.000092138 -0.000070669 0.000120106 -0.000012916 -0.000114474 -0.000134319 -0.000032294 0.000029376 0.000003602 0.000041814 -0.000038856 -0.000017018 0.000007994 -0.000046187 -0.000017826 0.000013206 0.000027122 -0.000014026 -0.000022736 0.000037255 0.000028221 -0.000018502 0.000018823 0.000000216 -0.000003661 0.000022617 -0.000004677 0.000019724 0.000031896 -0.000038967 -0.000019255 0.000016547 -0.000035444 -0.000008903 0.000007863 -0.000040400 -0.000007425 0.000027818 0.000014763 0.000024976 0.000054564 -0.000005942 0.000011527 0.000013287 0.000015982 0.000018393 -0.000027149 0.000126345 0.000009559 0.000059090 0.000093346 118.0697 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239816 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26550.inp" -scrdir="/scratch/" chk=000239816-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 000239816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 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 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| 0.000203 0.000069 0.083659 0.035194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.816196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.3665779323 120 276 120 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 118.0697 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427263 0.000000 3.805590 5.359779 0.000000 1.482891 3.874957 2.534059 0.000000 2.470612 5.073972 1.480054 1.548964 0.000000 2.504371 2.505688 3.078258 1.539564 2.573573 0.000000 3.082810 1.474798 4.432936 2.562019 3.941205 1.538889 0.000000 4.919318 6.503185 1.477664 3.824129 2.459516 4.265305 5.721545 0.000000 4.397434 5.931949 1.478004 3.139085 2.467242 3.869491 4.912856 2.446846 0.000000 2.031270 4.115658 2.823483 1.105020 2.191853 2.177733 2.717262 4.253989 2.870709 0.000000 2.601664 5.985331 2.171590 2.168661 1.119482 3.513191 4.726379 2.905704 2.705067 2.522195 0.000000 2.749037 5.219933 2.102760 2.167429 1.109963 2.788156 4.258595 2.542498 3.394715 3.090788 1.792692 0.000000 3.438261 2.759927 2.643337 2.161252 2.716538 1.105768 2.179762 3.764724 3.406897 2.592352 3.767325 2.993773 0.000000 2.723744 2.762309 3.526537 2.171534 2.867344 1.113597 2.185754 4.432182 4.602985 3.084317 3.820912 2.630388 1.782366 0.000000 2.730516 2.141297 5.063021 2.786469 4.276553 2.187959 1.109534 6.349719 5.551773 2.963320 4.889094 4.537070 3.101631 2.570433 0.000000 3.538286 2.044243 4.516796 2.853622 4.225889 2.183969 1.103640 5.909990 4.659168 2.567641 4.921837 4.781666 2.503506 3.102593 1.793737 0.000000 5.207021 7.410041 2.181193 4.316904 2.811663 5.047660 6.497618 1.119618 2.797919 4.685969 2.821873 2.912479 4.695709 5.206876 7.010080 6.664267 0.000000 5.845757 6.886871 2.120560 4.617696 3.408683 4.871950 6.244355 1.104899 2.668000 4.917748 3.893106 3.570670 4.159238 5.115211 6.998969 6.327274 1.797571 0.000000 4.970578 6.379162 2.123749 4.001462 2.692530 4.214249 5.734169 1.104695 3.400732 4.670324 3.289189 2.303748 3.779128 4.101565 6.329011 6.114468 1.800140 1.786753 0.000000 5.426487 6.377998 2.118630 4.085591 3.413240 4.548075 5.542291 2.654522 1.104461 3.816116 3.742340 4.208287 3.858495 5.271785 6.311195 5.217763 3.096087 2.395851 3.648113 0.000000 4.641062 6.849240 2.175059 3.638395 2.800384 4.667719 5.707432 2.801512 1.119597 3.314438 2.571089 3.731162 4.374255 5.350825 6.201181 5.451340 2.691309 3.127897 3.821176 1.801055 0.000000 4.065488 5.336086 2.132910 2.811389 2.727555 3.505802 4.256009 3.404721 1.103494 2.211731 3.005725 3.768560 3.143048 4.429200 4.878791 3.820661 3.828689 3.652845 4.233936 1.781390 1.798118 0.000000 0.992276 4.577766 4.067172 2.025632 2.666942 2.693362 3.426647 4.970941 4.926101 2.865648 2.887762 2.523265 3.648703 2.489618 3.048825 4.114284 5.263711 5.953448 4.807780 5.920618 5.193413 4.753856 0.000000 4.515955 0.990509 5.612240 4.121776 5.213834 2.697010 2.022780 6.621450 6.391829 4.587833 6.150767 5.149828 3.056426 2.534258 2.425409 2.876534 7.526005 7.066554 6.333980 6.872280 7.289953 5.919660 4.449692 0.000000 C6H15NO2 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 0 118.0697 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2478809 0.7432063 0.6512960 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3418 LenP2D= 11958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.011937184979 -442.062068106217 -0.050130921238 -442.213149680470 -0.151081574253 -442.220782033339 -0.007632352869 -442.224013627669 -0.003231594330 -442.224044573064 -0.000030945395 -442.224050654607 -0.000006081543 -442.223980376162 0.000070278445 -442.223980441900 -0.000000065738 -442.223980491179 -0.000000049279 -442.223980510565 -0.000000019386 -442.223980511437 -0.000000000872 -442.223980511488 -0.000000000051 -442.223980511481 0.000000000006 -442.223980511 14 4.400514900138e+02 -2.005727651834e+03 6.370856033763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27415957. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27416330. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.09D-15 1.33D-09 XBig12= 6.54D+01 1.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 7.67D+00 5.14D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 1.42D-02 1.34D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 2.11D-06 1.44D-04. 30 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 4.83D-11 9.83D-07. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 1.50D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.669 2.064 75.232 -1.060 -1.415 75.641 117.009 2.507 121.639 -2.796 -2.131 123.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.400S Sun Feb 4 07:32:33 2018 -18.76049 -18.75011 -13.99584 -9.95193 -9.93408 -9.92350 -9.91509 -9.91391 -9.89252 -0.92735 -0.91465 -0.84016 -0.70805 -0.65372 -0.64045 -0.58496 -0.54892 -0.52412 -0.44852 -0.43779 -0.42811 -0.42237 -0.40469 -0.39439 -0.36953 -0.35009 -0.34760 -0.34015 -0.33675 -0.32747 -0.32041 -0.30439 -0.27316 -0.26350 -0.22808 -0.20528 -0.16608 0.03463 0.04615 0.06486 0.09492 0.09734 0.10690 0.11324 0.11966 0.12401 0.14202 0.14503 0.15916 0.16095 0.16997 0.17479 0.18113 0.19177 0.20043 0.20814 0.21846 0.23354 0.24202 0.24968 0.25690 0.28797 0.29287 0.30483 0.30953 0.32672 0.34949 0.35647 0.36883 0.37105 0.38410 0.39558 0.42450 0.43465 0.46209 0.48400 0.48633 0.55083 0.63440 0.65050 0.67511 0.69710 0.74689 0.77294 0.81755 0.83410 0.84870 0.85805 0.86431 0.89773 0.92795 0.95772 0.96913 1.01026 1.02549 1.03717 1.05155 1.05717 1.08692 1.10531 1.12515 1.12777 1.14706 1.21113 1.23604 1.25791 1.29496 1.39666 1.48621 1.64552 1.67958 22.45656 22.52982 22.57459 22.59069 22.63444 22.66056 31.51569 41.49305 41.50651 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 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.436904 -0.437616 -0.097956 -0.089134 -0.377741 -0.412618 -0.319615 -0.608136 -0.616885 0.218245 0.216862 0.186427 0.257358 0.169365 0.205237 0.211835 0.191580 0.223569 0.224366 0.224954 0.193706 0.226380 0.320314 0.326405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.116590 -0.111211 -0.097956 0.129111 0.025548 0.014105 0.097457 0.031379 0.028156 0.00000 -9.68613538e-01 2.97376182e-01 -8.33886029e-01 8.86687966e+01 2.06376101e+00 7.52323310e+01 -1.05999016e+00 -1.41461345e+00 7.56412830e+01 -13.4497 -6.3380 -0.0006 -0.0004 0.0005 10.4738 25.5213 66.7668 74.0310 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 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|A|A|A 24.1728 66.7592 73.9785 107.2755 160.2515 185.5207 210.9372 230.0614 291.6450 297.3775 302.2789 333.8123 368.9707 380.7029 464.3362 480.0955 516.5456 786.8924 821.9425 852.7201 919.3006 953.1031 1017.9967 1032.1695 1034.3038 1049.5718 1068.9879 1088.0009 1101.0245 1120.8628 1141.3524 1156.3584 1250.2445 1252.9573 1263.0114 1277.5034 1294.0457 1320.0221 1359.7074 1365.4842 1371.9701 1381.2004 1420.2758 1442.4345 1457.9974 1462.3945 1462.9321 1474.3896 1475.9146 1482.4772 1485.2609 2854.9072 2860.9754 2875.7171 2941.5062 2977.7653 2990.0313 3019.4547 3028.7183 3040.1218 3048.7740 3074.8682 3077.4946 3084.6132 3537.0676 3561.1836 2.7783 3.8392 1.8550 3.0748 2.4580 3.1067 1.1689 1.2189 1.2276 1.3134 2.5491 2.2638 2.2005 2.6893 2.7558 2.3921 3.4229 1.3398 4.3905 2.1639 1.8549 5.4061 1.7183 1.9330 1.8755 2.4662 2.2811 1.2745 1.4419 1.5542 1.5928 1.6698 1.5668 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