Gaussian 09 GINC-KIMIK2154 CBGUSER 000121808 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14498.inp" -scrdir="/scratch/" chk=000121808.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 5 19 8 20 4 5 9 10 6 7 11 12 8 13 14 15 16 17 18 1.4212 0.9725 1.4226 0.9729 1.5142 1.5258 1.0963 1.0973 1.3474 1.5074 1.0951 1.0941 1.4958 1.0896 1.0956 1.0947 1.091 1.0935 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 4 5 5 9 3 3 6 1 1 1 3 3 11 4 4 8 4 4 4 14 14 15 2 2 2 6 6 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 20 5 9 10 9 10 10 6 7 7 3 11 12 11 12 12 8 13 13 14 15 16 15 16 16 6 17 18 17 18 18 107.0581 107.6742 112.8624 109.1757 109.322 109.6229 108.7491 106.9339 124.7472 115.1769 120.0575 109.8104 108.072 109.0343 109.5654 112.2284 108.0266 127.7849 116.987 115.2196 109.8641 110.3642 114.8969 108.2372 106.7021 106.5039 108.4903 107.5924 107.1097 110.0699 114.0119 109.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 3 3 7 7 3 3 3 6 6 6 4 4 4 13 13 13 1 1 1 2 2 2 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 6 6 6 6 6 6 5 5 5 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 11 12 6 17 18 6 7 6 7 6 7 1 11 12 1 11 12 1 11 12 8 13 8 13 14 15 16 14 15 16 2 17 18 2 17 18 -179.0839 -59.6142 57.5744 64.1252 -176.821 -59.3712 118.8741 -62.6955 -118.9513 59.4791 -2.2897 176.1406 -61.5867 179.8613 59.8593 176.4903 57.9383 -62.0638 59.9019 -58.65 -178.6521 178.3704 -2.7418 0.0116 178.8994 -51.6594 67.6179 -171.9618 126.8505 -113.8721 6.5481 -151.8371 90.6805 -32.59 29.2584 -88.224 148.5055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2534 LenP2D= 9175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00228 0.00446 0.00610 0.01248 0.01356 0.01398 0.01765 0.02874 0.04061 0.05419 0.05514 0.05883 0.06282 0.07029 0.07243 0.07406 0.09480 0.11316 0.11907 0.12997 0.13592 0.14546 0.15272 0.15992 0.16033 0.16119 0.16762 0.16859 0.21264 0.22026 0.22675 0.23300 0.24510 0.29710 0.30162 0.31479 0.31710 0.33795 0.33989 0.34044 0.34245 0.34292 0.34354 0.34404 0.34703 0.34790 0.34987 0.36177 0.41908 0.46161 0.52795 0.53629 0.60832 RFO step: Lambda=-5.04346680D-08. 1 2 0.00128827 0.00000097 0.00000086 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77976 1.87109 2.80580 1.87353 2.88301 2.90644 2.10109 2.08839 2.57965 2.86952 2.10046 2.10020 2.84988 2.07864 2.09274 2.09273 2.08318 2.08651 2.09467 1.91235 1.88221 2.00268 1.90689 1.91996 1.86348 1.89238 1.87361 2.09129 2.01781 2.17408 1.87375 1.93757 1.93449 1.90145 1.92917 1.88753 2.22844 2.06545 1.98930 1.93587 1.92753 1.96838 1.86869 1.88780 1.87159 1.94779 1.80355 1.92526 1.93641 1.95837 1.88552 -3.07818 -1.00163 1.09650 0.87059 2.95238 -1.31889 2.20568 -0.93474 -1.98596 1.15681 0.06661 -3.07381 -1.07919 3.10437 1.03268 3.08850 0.98887 -1.08282 1.07469 -1.02494 -3.09663 3.11209 -0.02793 -0.03079 3.11237 -0.76638 1.30253 -2.88690 2.37645 -1.83782 0.25593 -2.19752 2.08450 -0.02649 0.94257 -1.05861 3.11359 0.00011 0.00000 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00010 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00004 -0.00008 0.00002 0.00005 -0.00002 -0.00012 0.00005 0.00003 -0.00013 0.00007 0.00006 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00009 0.00006 0.00003 -0.00001 0.00002 0.00002 -0.00008 0.00002 0.00002 -0.00001 0.00004 -0.00006 0.00005 0.00002 -0.00005 0.00049 0.00050 0.00050 0.00013 0.00021 0.00015 0.00046 0.00017 0.00035 0.00007 0.00040 0.00011 0.00018 0.00017 0.00016 0.00019 0.00018 0.00017 0.00020 0.00019 0.00018 -0.00004 -0.00013 0.00027 0.00018 -0.00138 -0.00147 -0.00141 -0.00168 -0.00177 -0.00171 -0.00081 -0.00089 -0.00088 -0.00073 -0.00081 -0.00080 0.00021 0.00000 0.00018 -0.00001 0.00005 -0.00008 -0.00002 0.00000 0.00001 -0.00010 -0.00005 -0.00005 -0.00010 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00005 0.00001 0.00006 -0.00007 -0.00004 0.00008 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00010 0.00004 0.00003 0.00009 -0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00003 0.00001 -0.00004 0.00001 -0.00015 0.00008 0.00001 0.00003 0.00000 0.00004 0.00083 0.00085 0.00086 -0.00008 -0.00006 0.00003 0.00110 0.00126 0.00120 0.00136 0.00112 0.00128 0.00023 0.00027 0.00012 0.00022 0.00027 0.00012 0.00020 0.00024 0.00010 -0.00004 -0.00006 -0.00022 -0.00024 -0.00091 -0.00091 -0.00084 -0.00074 -0.00074 -0.00068 0.00047 0.00043 0.00036 0.00049 0.00045 0.00038 0.00021 0.00002 0.00013 0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00011 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00009 -0.00006 0.00008 -0.00002 -0.00006 -0.00004 0.00002 0.00002 -0.00009 0.00007 0.00002 0.00002 -0.00005 -0.00013 0.00003 0.00002 0.00011 -0.00011 0.00005 0.00006 -0.00007 0.00007 0.00006 -0.00007 -0.00002 0.00003 -0.00015 0.00013 -0.00005 0.00008 0.00002 -0.00001 0.00132 0.00135 0.00136 0.00005 0.00015 0.00018 0.00156 0.00144 0.00155 0.00142 0.00152 0.00140 0.00041 0.00044 0.00028 0.00042 0.00045 0.00028 0.00041 0.00044 0.00027 -0.00009 -0.00020 0.00005 -0.00006 -0.00229 -0.00238 -0.00225 -0.00242 -0.00251 -0.00238 -0.00035 -0.00046 -0.00052 -0.00024 -0.00036 -0.00042 2.77997 1.87111 2.80593 1.87353 2.88306 2.90642 2.10111 2.08837 2.57963 2.86940 2.10043 2.10017 2.84987 2.07862 2.09278 2.09273 2.08317 2.08652 2.09464 1.91226 1.88214 2.00276 1.90687 1.91989 1.86344 1.89240 1.87363 2.09120 2.01788 2.17411 1.87376 1.93752 1.93435 1.90148 1.92919 1.88764 2.22832 2.06550 1.98936 1.93580 1.92760 1.96844 1.86863 1.88777 1.87163 1.94763 1.80368 1.92521 1.93650 1.95839 1.88551 -3.07685 -1.00028 1.09786 0.87064 2.95253 -1.31871 2.20724 -0.93331 -1.98441 1.15823 0.06814 -3.07241 -1.07878 3.10481 1.03296 3.08892 0.98932 -1.08254 1.07509 -1.02451 -3.09636 3.11200 -0.02813 -0.03074 3.11231 -0.76867 1.30016 -2.88915 2.37402 -1.84033 0.25355 -2.19786 2.08404 -0.02701 0.94232 -1.05896 3.11318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.005355 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036790e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 5 19 8 20 4 5 9 10 6 7 11 12 8 13 14 15 16 17 18 1.471 0.9901 1.4848 0.9914 1.5256 1.538 1.1119 1.1051 1.3651 1.5185 1.1115 1.1114 1.5081 1.1 1.1074 1.1074 1.1024 1.1041 1.1084 -DE/DX = 0.0001|-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|-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 5 8 4 4 4 5 5 9 3 3 6 1 1 1 3 3 11 4 4 8 4 4 4 14 14 15 2 2 2 6 6 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 20 5 9 10 9 10 10 6 7 7 3 11 12 11 12 12 8 13 13 14 15 16 15 16 16 6 17 18 17 18 18 109.5699 107.8424 114.7449 109.2569 110.0054 106.7693 108.4253 107.3499 119.8221 115.6122 124.5657 107.3578 111.0148 110.8379 108.9449 110.5332 108.1476 127.6801 118.3414 113.9784 110.9171 110.4396 112.7799 107.0683 108.1627 107.2344 111.6 103.3359 110.3093 110.9484 112.2063 108.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 3 3 7 7 3 3 3 6 6 6 4 4 4 13 13 1 1 1 2 2 2 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 6 6 6 6 6 5 5 5 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 11 12 6 17 18 6 7 6 7 6 7 1 11 12 1 11 12 1 11 12 8 13 8 13 14 15 16 14 15 16 2 17 18 2 17 -176.3665 -57.3893 62.8247 49.8812 169.1588 -75.5668 126.376 -53.5568 -113.7871 66.2801 3.8167 -176.1161 -61.8329 177.8671 59.1681 176.958 56.658 -62.041 61.575 -58.725 -177.424 178.3097 -1.6004 -1.7639 178.3259 -43.9104 74.6296 -165.407 136.1604 -105.2995 14.6639 -125.9083 119.4329 -1.5176 54.0051 -60.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 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0.04534 -0.03460 0.04059 0.02370 0.07545 -0.01202 -0.00148 0.13401 -0.03057 0.01371 0.00290 -0.00838 0.00090 0.13370 -0.00593 0.02177 0.01639 -0.05357 0.00236 -0.04164 0.04666 -0.07702 -0.02919 -0.01082 -0.01593 -0.03804 -0.02564 -0.01892 0.01935 -0.02251 -0.00676 -0.04381 0.03709 0.03704 0.00669 -0.02713 -0.00152 0.03462 0.04776 0.01482 0.00446 0.01042 0.02190 0.07759 0.09238 -0.02961 0.05544 -0.10280 -0.12213 0.28611 -0.17579 -0.03937 0.08461 0.01713 -0.06499 -0.05257 0.44366 0.04749 0.36185 -0.30745 0.89342 0.51713 -0.00238 0.31154 -0.08880 -0.16230 -0.13303 0.16740 -0.35364 0.05058 0.05916 0.05202 0.02051 -0.07254 0.05586 -0.63989 -0.00772 -0.00474 0.00163 0.00133 -0.00473 0.00054 -0.02481 0.00700 0.00078 0.00003 0.00073 0.00019 0.00064 0.00118 0.00042 -0.00001 0.00583 -0.00132 -0.01833 -0.02921 0.01471 -0.03214 0.04613 0.10531 -0.06564 0.01186 0.00951 -0.01864 0.04091 -0.03412 0.03036 0.04265 0.05009 -0.00185 0.00374 0.08110 -0.01727 0.01601 0.00195 -0.00516 -0.04068 1.08923 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-0.01809 0.00913 -0.00223 0.01019 -0.00961 -0.00505 -0.02263 0.02464 -0.07144 0.04814 0.10786 0.00295 -0.00804 -0.05379 0.02948 0.03864 0.00601 0.00724 -0.05157 -0.03993 -0.00335 0.19473 0.14013 0.27529 -0.16950 -0.04896 -0.09510 0.29393 -0.31061 0.12172 0.03401 -0.36403 0.01112 0.25897 -0.26001 0.93956 0.42765 -0.22894 0.31343 0.22022 -0.14423 0.09668 0.29809 0.08819 -0.06637 0.02046 0.02408 0.55463 0.08197 0.00540 0.00069 -0.00930 -0.00137 -0.00211 0.00032 -0.00429 -0.01933 0.00000 0.00068 0.00006 0.00081 0.00042 0.00025 0.00015 -0.00029 -0.00108 0.00895 -0.00702 0.01715 0.03097 -0.03330 -0.04192 0.03749 0.02245 -0.10479 -0.06238 0.00332 0.05062 0.06407 0.02772 -0.00007 0.00815 -0.02483 -0.00864 -0.03719 -0.09884 0.03515 0.01149 -0.03284 -0.22422 0.02608 1.02734 -0.32253 0.31095 -0.53210 0.58072 -0.21652 0.07785 0.65594 -0.49584 0.08258 -0.12630 0.13373 0.43360 0.04750 0.22195 -0.16775 -0.09781 0.03866 0.06776 -0.05334 0.17995 0.02870 0.35002 0.28832 0.23473 -0.19211 -0.47276 -0.28822 0.19044 0.16044 -0.01210 -0.37769 -0.24451 0.09317 0.03116 -0.02068 0.04636 -0.06222 -0.02642 0.05115 -0.07203 1.81724 0.21119 0.33324 0.35459 0.04219 -0.25471 0.40720 -0.70388 -0.51439 0.54497 -0.05694 0.23401 0.29023 -0.05515 0.25106 -0.08462 -0.06205 0.38707 -0.33271 -0.37255 -0.04928 -0.01963 0.00339 -0.02136 -0.01050 -0.00971 0.02705 -0.00597 -0.02712 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13230 0.85952 0.94408 0.90178 1.14531 1.16976 1.14734 0.38769 0.40062 0.34338 1.13229 0.85956 0.94448 0.88816 1.18540 1.23921 1.04226 0.42090 0.47427 0.24181 1.17423 0.81415 0.72747 0.65510 0.86706 0.93646 0.89351 0.09335 0.22581 0.15075 1.17444 0.81408 0.75611 0.34506 0.89760 0.86239 0.80021 -0.06264 -0.10316 0.01847 1.17435 0.81429 0.74707 0.59110 0.92700 0.82657 0.85942 0.16719 0.11244 0.12287 1.17440 0.81403 0.75087 0.51712 0.89425 0.89741 0.82216 0.07261 0.19982 0.27747 1.17416 0.81428 0.72392 0.73125 0.93513 0.89646 0.91829 0.26557 0.17841 0.20958 1.17431 0.81421 0.74724 0.60079 0.80686 0.91923 0.90721 0.08384 0.16593 0.15448 0.51423 0.28539 0.51474 0.24995 0.52464 0.27680 0.52517 0.27657 0.51650 0.22730 0.51418 0.26941 0.51325 0.24717 0.51727 0.25357 0.51799 0.24773 0.52433 0.28172 0.50098 0.15253 0.49891 0.16551 3.2473 -2.6362 -0.6484 4.2326 -46.9711 -52.1847 -45.8356 4.9650 4.5159 -0.4256 1.3594 -3.8543 2.4949 4.9650 4.5159 -0.4256 66.7142 3.8376 0.9781 1.7352 -10.7933 -0.2021 -2.8391 5.9815 -0.7584 3.2898 -1296.9053 -305.2360 -174.5907 108.5906 104.9401 3.6475 11.6011 18.4536 12.6425 -277.3864 -192.3579 -74.0044 18.7917 3.0942 3.5178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.138104 0.000000 2.424716 4.832418 0.000000 2.982461 3.628948 1.525624 0.000000 1.470988 6.113101 1.538023 2.580191 0.000000 3.699673 2.475367 2.502479 1.365090 3.664501 0.000000 3.585343 4.284104 2.576077 1.518483 3.088513 2.553692 0.000000 4.896401 1.484765 3.951008 2.579642 5.012066 1.508091 3.149164 0.000000 3.371777 5.226687 1.111851 2.163935 2.142077 3.180905 2.883808 4.546282 0.000000 2.660856 4.806253 1.105128 2.168509 2.158998 2.587739 3.513506 4.092774 1.786156 0.000000 2.138211 6.953959 2.170489 3.517815 1.111518 4.534754 4.099203 5.961117 2.436233 2.472730 0.000000 2.135897 6.470728 2.190836 2.848044 1.111377 4.118453 2.768245 5.303596 2.496781 3.089997 1.800042 0.000000 3.820618 2.746539 2.669937 2.121098 3.877529 1.099969 3.532248 2.198309 3.376693 2.276882 4.563961 4.574797 0.000000 4.080984 4.981474 2.744869 2.175528 3.205911 3.352368 1.107430 4.044891 2.625834 3.790932 4.039771 2.680942 4.233333 0.000000 3.153394 5.060246 2.964856 2.169488 2.926495 3.183845 1.107425 3.746643 3.455347 3.907176 3.988717 2.424971 4.100733 1.781211 0.000000 4.513137 3.817821 3.523769 2.194831 4.164328 2.735569 1.102372 2.764828 3.797996 4.346056 5.187829 3.850841 3.823685 1.789613 1.779048 0.000000 5.028378 2.044483 4.563532 3.289071 5.446137 2.164279 3.887356 1.104132 5.321718 4.580178 6.403295 5.806549 2.565045 4.891325 4.242229 3.537822 0.000000 5.168243 2.139077 4.275058 2.762107 5.199701 2.183247 2.745909 1.108449 4.777323 4.672170 6.223370 5.257896 3.124314 3.627319 3.311597 2.031681 1.790385 0.000000 0.990138 7.084932 3.297464 3.904378 2.029752 4.664906 4.299713 5.798552 4.131864 3.551953 2.397718 2.428010 4.795862 4.719119 3.683242 5.231994 5.866111 6.002220 0.000000 6.255060 0.991427 4.601612 3.508240 5.995344 2.577657 4.140557 2.022256 4.790759 4.626508 6.768614 6.316860 2.868863 4.640312 5.066734 3.727392 2.865532 2.491048 7.223780 0.000000 3.9504244 0.8644065 0.8244566 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2532 LenP2D= 9150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.00D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.510786336469 -385.561776357531 -0.050990021062 -385.722212970299 -0.160436612768 -385.729348439659 -0.007135469360 -385.731359798745 -0.002011359086 -385.731373696847 -0.000013898102 -385.731393550572 -0.000019853725 -385.731437568837 -0.000044018265 -385.731437680266 -0.000000111428 -385.731437713424 -0.000000033159 -385.731437736051 -0.000000022627 -385.731437742100 -0.000000006049 -385.731437742257 -0.000000000157 -385.731437742277 -0.000000000020 -385.731437742274 0.000000000003 -385.731437742 15 3.843938389569e+02 -1.662268182790e+03 5.119399883294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911974. IVT= 52910 IEndB= 52910 NGot= 2818572288 MDV= 2803610849 LenX= 2803610849 LenY= 2803599592 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27759841e+00 -1.03714277e+00 -2.55100882e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018754271 0.021566509 0.011992618 -0.030514669 0.022658613 0.000761020 -0.009213934 0.007741819 0.005444811 -0.001749911 -0.015706969 0.004865209 0.007245581 -0.010741852 -0.014397682 0.012496258 0.004523894 -0.006851020 0.004561548 -0.003464283 -0.000705671 0.012738306 -0.001794863 0.002277736 0.004394034 -0.006521955 -0.004129640 0.000641424 0.005633274 -0.002724963 0.008471454 -0.003606841 -0.011269960 0.000537105 -0.014044586 0.000537657 -0.004228370 0.008108811 -0.000923997 0.005515691 -0.007164623 -0.003180574 0.006159950 -0.001863352 0.005541775 -0.007398886 0.001413190 0.002324273 -0.003956492 0.003055519 0.006568074 0.005896204 -0.013516438 0.006942809 0.009957901 0.006920870 0.011823750 -0.002798923 -0.003196735 -0.014896226 0.030514669 0.009447881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.743712571452 -385.743728630302 -0.000016058850 -385.743728357899 0.000000272403 -385.743728802649 -0.000000444750 -385.743728809959 -0.000000007309 -385.743728816997 -0.000000007039 -385.743728817266 -0.000000000269 -385.743728817273 -0.000000000007 -385.743728817 8 3.838232838856e+02 -1.650852014215e+03 5.065894962957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911070. IVT= 52910 IEndB= 52910 NGot= 2818572288 MDV= 2803610849 LenX= 2803610849 LenY= 2803599592 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= 5460 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 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 -18.759032 -18.746154 -9.948951 -9.934477 -9.912473 -9.900743 -9.891535 -9.888373 -0.924862 -0.909076 -0.740300 -0.674713 -0.639677 -0.594349 -0.543695 -0.470347 -0.461081 -0.441384 -0.422294 -0.386387 -0.378776 -0.373613 -0.356004 -0.343244 -0.328689 -0.322825 -0.294808 -0.279035 -0.264584 -0.219813 -0.216241 -0.199136 -0.020585 0.036417 0.069839 0.086610 0.098226 0.110557 0.119662 0.126008 0.140110 0.140318 0.151250 0.168009 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102 103 104 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 -18.75903 -18.74615 -9.94895 -9.93448 -9.91247 -9.90074 -9.89153 -9.88837 -0.92486 -0.90908 -0.74030 -0.67471 -0.63968 -0.59435 -0.54369 -0.47035 -0.46108 -0.44138 -0.42229 -0.38639 -0.37878 -0.37361 -0.35600 -0.34324 -0.32869 -0.32283 -0.29481 -0.27903 -0.26458 -0.21981 -0.21624 -0.19914 -0.02058 0.03642 0.06984 0.08661 0.09823 0.11056 0.11966 0.12601 0.14011 0.14032 0.15125 0.16801 0.17230 0.17601 0.17988 0.19551 0.21040 0.22387 0.26215 0.26319 0.28384 0.29653 0.31666 0.32740 0.33089 0.34893 0.36924 0.37707 0.38812 0.41692 0.43083 0.45899 0.46550 0.47022 0.49700 0.53635 0.59871 0.65048 0.65616 0.67640 0.71825 0.75536 0.76175 0.85758 0.86514 0.88164 0.90685 0.93449 0.95852 0.99827 1.00828 1.02562 1.05151 1.07473 1.08967 1.10707 1.13319 1.18290 1.20832 1.27448 1.33498 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0.03422 -0.25822 -0.58514 -0.26761 -0.41323 0.29920 0.23275 -0.44465 -0.10900 0.17361 0.10901 0.07787 -0.07700 0.09977 -0.12975 -0.12195 0.05848 -0.02391 0.00640 -0.01927 -0.00766 -0.00117 0.00121 0.01096 -0.04336 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13238 0.85948 0.94643 0.91791 1.11999 1.20417 1.10556 0.37876 0.44781 0.33726 1.13240 0.85946 0.95044 0.90575 1.13143 1.25901 1.03173 0.43238 0.47759 0.26534 1.17428 0.81416 0.72706 0.66246 0.85896 0.92922 0.88720 0.08231 0.23583 0.16052 1.17450 0.81409 0.76041 0.35580 0.88901 0.86008 0.78500 -0.04860 -0.13777 0.05206 1.17444 0.81429 0.74418 0.61711 0.92019 0.84570 0.80529 0.15973 0.13982 0.09893 1.17443 0.81410 0.74951 0.52939 0.88462 0.89399 0.81911 0.06874 0.18586 0.26131 1.17419 0.81431 0.72149 0.74364 0.93097 0.88577 0.91410 0.26017 0.17602 0.21623 1.17440 0.81420 0.74416 0.63085 0.78853 0.96388 0.83822 0.08708 0.22059 0.10858 0.50860 0.29493 0.51196 0.25356 0.51595 0.28815 0.51691 0.28544 0.51400 0.24537 0.50950 0.27408 0.50642 0.24779 0.51196 0.26365 0.51387 0.26159 0.51705 0.29567 0.49133 0.16418 0.49018 0.17787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.449752 -0.445527 -0.531994 0.495420 -0.319683 -0.381061 -0.836902 -0.370501 0.196472 0.234475 0.195904 0.197645 0.240628 0.216423 0.245794 0.224392 0.224545 0.187279 0.344496 0.331948 0.00000 1.57996486e+00 -8.70975345e-01 -2.15777721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0159 -2.2138 -0.5485 4.6183 -51.1331 -50.0800 -46.4678 2.8715 1.7456 0.2222 -1.9062 -0.8530 2.7592 2.8715 1.7456 0.2222 94.8265 10.2313 -0.4414 -1.9719 -5.9374 8.5306 -1.6520 4.8508 -0.6365 -1.8205 -1442.1570 -280.0949 -185.7935 81.1268 55.1363 -8.5017 9.3791 9.1094 14.1954 -271.3833 -202.3985 -73.5827 31.7928 -5.1332 6.7899 0 -385.7437288 9.135E-9 3.307E-5 -1.4171764,-0.6341961,2.0513724,2.1349072,1.2978323,0.1652 C01 [X(C6H12O2)] 1.5799649 -0.8709753 -0.2157777 @ -0.000015324 0.000058067 0.000095676 -0.000040329 0.000006219 -0.000071495 0.000040321 -0.000008483 -0.000000213 0.000001828 0.000006406 -0.000007908 0.000013729 -0.000100367 -0.000121698 -0.000025201 0.000013476 -0.000024468 -0.000012779 0.000047067 0.000020904 0.000063289 -0.000023324 0.000082705 -0.000018567 0.000008378 0.000001197 -0.000000333 0.000002649 0.000008644 -0.000010846 0.000005254 0.000013620 -0.000014714 0.000019030 0.000006555 0.000009696 -0.000008212 0.000001790 -0.000008484 -0.000010307 -0.000005419 0.000006062 -0.000014365 -0.000003185 0.000003686 -0.000010819 0.000001380 0.000009142 -0.000009932 0.000010905 -0.000004392 0.000011519 -0.000013754 0.000008242 0.000005449 -0.000014649 -0.000005023 0.000002295 0.000019411 104.063 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000121808 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15902.inp" -scrdir="/scratch/" chk=000121808-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000157 0.000050 0.017107 0.005967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.532003e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.6955039634 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.138104 0.000000 2.424716 4.832419 0.000000 2.982461 3.628948 1.525624 0.000000 1.470988 6.113102 1.538024 2.580191 0.000000 3.699673 2.475368 2.502479 1.365090 3.664502 0.000000 3.585342 4.284104 2.576077 1.518483 3.088513 2.553692 0.000000 4.896402 1.484765 3.951008 2.579643 5.012067 1.508091 3.149164 0.000000 3.371777 5.226687 1.111851 2.163935 2.142077 3.180905 2.883807 4.546282 0.000000 2.660856 4.806253 1.105127 2.168508 2.158998 2.587739 3.513505 4.092775 1.786156 0.000000 2.138211 6.953959 2.170488 3.517815 1.111517 4.534754 4.099202 5.961117 2.436232 2.472729 0.000000 2.135897 6.470729 2.190837 2.848044 1.111377 4.118453 2.768245 5.303596 2.496781 3.089996 1.800041 0.000000 3.820618 2.746539 2.669937 2.121097 3.877529 1.099969 3.532247 2.198310 3.376693 2.276882 4.563960 4.574797 0.000000 4.080984 4.981474 2.744869 2.175528 3.205911 3.352367 1.107431 4.044891 2.625834 3.790931 4.039770 2.680942 4.233332 0.000000 3.153395 5.060246 2.964857 2.169488 2.926495 3.183845 1.107424 3.746643 3.455347 3.907175 3.988717 2.424971 4.100733 1.781211 0.000000 4.513136 3.817822 3.523769 2.194831 4.164328 2.735569 1.102372 2.764829 3.797996 4.346056 5.187828 3.850840 3.823684 1.789613 1.779047 0.000000 5.028378 2.044484 4.563533 3.289071 5.446137 2.164279 3.887356 1.104132 5.321718 4.580178 6.403295 5.806549 2.565045 4.891325 4.242228 3.537822 0.000000 5.168243 2.139077 4.275059 2.762107 5.199702 2.183247 2.745910 1.108449 4.777323 4.672171 6.223370 5.257897 3.124314 3.627319 3.311597 2.031682 1.790385 0.000000 0.990138 7.084932 3.297464 3.904378 2.029751 4.664906 4.299712 5.798552 4.131863 3.551953 2.397718 2.428011 4.795861 4.719119 3.683243 5.231994 5.866111 6.002221 0.000000 6.255060 0.991427 4.601612 3.508240 5.995344 2.577657 4.140556 2.022256 4.790758 4.626508 6.768613 6.316860 2.868863 4.640311 5.066734 3.727391 2.865532 2.491048 7.223780 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:7,6,3,8,5,4,2,1/CRV:2.3,6.3/rA:20OOCC3CC3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s2s6;s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 3.9504249 0.8644063 0.8244565 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= 2628 NPrTT= 13084 LenC2= 2532 LenP2D= 9150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.00D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.537799546647 -385.578138668940 -0.040339122294 -385.731241263547 -0.153102594607 -385.740848382984 -0.009607119437 -385.743461308281 -0.002612925297 -385.743612432390 -0.000151124109 -385.743627353510 -0.000014921120 -385.743628516571 -0.000001163061 -385.743731695331 -0.000103178760 -385.743731810552 -0.000000115221 -385.743731821519 -0.000000010966 -385.743731841904 -0.000000020385 -385.743731843390 -0.000000001487 -385.743731843391 0.000000000000 -385.743731843414 -0.000000000023 -385.743731843 15 3.838232705760e+02 -1.650851912917e+03 5.065894065342e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15911246. IVT= 53086 IEndB= 53086 NGot= 2818572288 MDV= 2803610673 LenX= 2803610673 LenY= 2803599416 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15907951. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 1.24D+02 7.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 3.02D+01 1.15D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 5.81D-02 3.62D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 9.60D-06 2.95D-04. 26 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 2.22D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 5.94D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.298 9.378 66.131 3.160 0.659 62.388 148.029 29.322 111.488 7.455 5.051 98.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT320.800S 2017-08-27T22:22:17.000+02:00 -18.75903 -18.74616 -9.94895 -9.93448 -9.91248 -9.90074 -9.89154 -9.88838 -0.92486 -0.90908 -0.74030 -0.67471 -0.63968 -0.59435 -0.54370 -0.47035 -0.46108 -0.44138 -0.42230 -0.38639 -0.37878 -0.37361 -0.35600 -0.34325 -0.32869 -0.32283 -0.29481 -0.27904 -0.26459 -0.21982 -0.21625 -0.19914 -0.02059 0.03642 0.06983 0.08661 0.09824 0.11055 0.11967 0.12601 0.14011 0.14031 0.15125 0.16801 0.17228 0.17601 0.17989 0.19550 0.21040 0.22387 0.26214 0.26319 0.28384 0.29652 0.31665 0.32738 0.33089 0.34892 0.36921 0.37707 0.38812 0.41690 0.43082 0.45898 0.46550 0.47022 0.49700 0.53636 0.59870 0.65048 0.65616 0.67641 0.71824 0.75535 0.76175 0.85758 0.86515 0.88164 0.90685 0.93449 0.95853 0.99827 1.00828 1.02562 1.05150 1.07473 1.08966 1.10707 1.13318 1.18289 1.20832 1.27447 1.33498 1.38040 1.61741 1.64354 22.37781 22.52173 22.58015 22.62090 22.65914 22.73628 41.47390 41.48192 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 O O C C C C C C H H H H H H H H H H H H -0.449744 -0.445524 -0.532154 0.495467 -0.319581 -0.381017 -0.836961 -0.370504 0.196501 0.234493 0.195895 0.197618 0.240615 0.216427 0.245801 0.224404 0.224546 0.187285 0.344487 0.331947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.105257 -0.113577 -0.101160 0.495467 0.073932 -0.140401 -0.150330 0.041326 0.00000 1.55232370e+00 8.59254014e-01 3.91645164e-01 9.52979016e+01 9.37819925e+00 6.61308236e+01 3.16041936e+00 6.59461982e-01 6.23878595e+01 -9.1134 0.0002 0.0010 0.0011 5.3118 7.2211 32.7523 72.5284 81.4722 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 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 31.8524 72.4931 81.4626 129.7314 174.3629 231.3060 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