Gaussian 09 GINC-KIMIK2159 CBGUSER 000151366 EM64L-G09RevD.01 30-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 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6869.inp" -scrdir="/scratch/" chk=000151366.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 000151366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 12 13 13 11 13 20 9 10 14 8 12 15 10 13 16 10 11 9 12 9 11 17 18 19 1.2254 1.42 0.9721 1.3438 1.3938 1.0145 1.3655 1.3736 1.0115 1.3743 1.4278 1.0152 1.3172 1.3926 1.3623 1.3186 1.3715 1.4374 1.0807 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 8 8 12 10 10 13 10 9 4 4 9 3 3 7 3 3 5 1 1 6 4 4 7 2 2 2 5 5 18 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 10 14 14 12 15 15 13 16 16 11 12 9 11 11 7 8 8 5 6 6 6 8 8 7 17 17 5 18 19 18 19 19 106.7929 115.4581 123.7473 120.7946 106.9355 126.7536 126.311 122.2234 119.9049 117.8702 120.7776 103.7698 104.5118 130.9259 124.5623 127.5004 120.0002 112.4994 112.4456 126.4511 121.1033 123.5814 123.6679 112.7506 112.2836 121.7405 125.9759 109.7151 107.6921 108.0873 111.1195 111.3175 108.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 14 14 9 9 14 14 12 12 15 15 8 8 15 15 13 13 16 16 10 10 10 16 16 16 11 11 10 10 12 12 9 9 4 4 11 11 4 4 9 9 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 11 11 9 9 12 12 9 9 9 9 11 11 11 11 5 18 19 7 8 7 8 5 6 5 6 9 11 9 11 7 17 7 17 3 6 3 6 2 18 19 2 18 19 3 5 1 8 3 8 4 17 3 7 3 7 1 6 1 6 53.225 174.2934 -68.3278 -179.968 0.0221 0.0082 179.9983 179.9688 -0.0179 -0.0081 -179.9949 0.006 -179.9932 179.9944 -0.0048 -0.0071 -179.9989 -179.9955 0.0127 -179.9855 0.0021 -0.4408 179.5467 179.1737 60.1949 -61.2317 -0.3798 -119.3586 119.2148 -0.0152 179.9991 179.9971 0.0388 179.99 -0.0008 0.0048 179.9961 -179.9949 -0.0034 0.0044 179.9959 0.0059 179.9642 -179.9932 -0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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= 4278 NPrTT= 22449 LenC2= 3948 LenP2D= 13995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00640 0.01120 0.01767 0.01804 0.02013 0.02080 0.02092 0.02200 0.02287 0.02368 0.02395 0.03431 0.03564 0.05967 0.07130 0.07632 0.11450 0.14174 0.14407 0.15989 0.16016 0.16390 0.20348 0.22987 0.23478 0.23603 0.24738 0.24938 0.25063 0.25451 0.28325 0.33470 0.34445 0.35161 0.35940 0.39536 0.41805 0.43043 0.44034 0.45043 0.45217 0.45514 0.45878 0.46240 0.48231 0.51478 0.53074 0.53507 0.55170 0.57522 0.59094 0.62180 0.91615 RFO step: Lambda=-8.70759541D-07. 1 2 3 0.00119681 0.00000217 0.00000000 0.00000294 0.00000188 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39545 2.73058 1.89302 2.62928 2.64878 1.93029 2.64239 2.61984 1.92801 2.61820 2.80197 1.93075 2.53257 2.69476 2.62244 2.56959 2.65090 2.76190 2.05350 2.07940 2.09090 1.83266 2.04125 2.09775 2.14076 1.87572 2.17182 2.23565 2.05571 2.07882 2.06786 2.14041 1.80779 1.81859 2.30630 2.15829 2.23030 2.08832 1.96450 2.04224 2.17078 2.07012 2.14629 2.17073 1.96594 1.95817 2.15345 2.17156 1.98118 1.86442 1.93878 1.88041 1.86805 1.93080 1.16643 -3.04679 -0.93964 3.12459 -0.02953 -0.10358 3.02549 -3.13835 0.01301 0.09213 -3.03970 0.00424 -3.13383 -3.13894 0.00617 -0.00316 3.13996 3.14009 0.00003 -3.08527 0.04714 0.48325 -2.66752 -1.06989 -3.13063 1.07560 1.64749 -0.41325 -2.49020 0.03241 -3.09927 3.10908 -0.05430 3.13208 0.00228 0.00058 3.14063 -3.13501 -0.00414 0.00345 3.13432 0.01096 -3.10849 -3.12653 0.03721 -0.00004 0.00036 -0.00015 0.00001 0.00003 -0.00003 0.00001 -0.00016 -0.00002 0.00013 -0.00009 0.00006 -0.00014 -0.00003 -0.00008 0.00004 -0.00009 -0.00013 -0.00001 0.00003 -0.00006 -0.00008 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00018 -0.00005 -0.00012 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00007 -0.00003 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00015 -0.00001 0.00008 0.00012 0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00006 -0.00004 -0.00002 0.00000 0.00008 0.00003 0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00007 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00013 0.00005 0.00002 0.00018 0.00007 0.00003 0.00000 0.00004 0.00002 0.00023 0.00014 0.00011 -0.00009 0.00006 0.00004 0.00006 0.00007 0.00001 0.00000 0.00014 0.00000 0.00037 -0.00006 -0.00020 0.00006 -0.00006 -0.00005 0.00010 0.00012 -0.00020 0.00011 0.00000 -0.00012 0.00000 0.00002 -0.00002 -0.00006 0.00000 0.00006 -0.00010 0.00005 0.00005 -0.00003 0.00001 0.00001 0.00011 -0.00004 -0.00007 -0.00051 0.00007 0.00041 0.00036 -0.00037 0.00005 0.00032 0.00051 0.00086 0.00010 0.00044 -0.00252 -0.00219 -0.00003 -0.00042 0.00268 0.00229 0.00014 0.00054 0.00005 0.00045 -0.00025 -0.00002 -0.00015 0.00007 -0.00026 0.00011 -0.00038 -0.00001 0.00027 0.00025 0.00019 0.00031 0.00028 0.00023 0.00056 0.00017 -0.00018 -0.00066 0.00017 -0.00014 0.00023 0.00001 -0.00029 0.00000 -0.00064 -0.00035 -0.00024 0.00025 0.00022 0.00071 0.00003 0.00075 -0.00025 0.00014 0.00014 -0.00003 0.00005 -0.00023 -0.00002 0.00024 -0.00013 0.00008 -0.00033 0.00002 -0.00007 0.00009 -0.00011 -0.00026 -0.00001 -0.00006 -0.00007 -0.00093 -0.00024 -0.00034 0.00027 0.00003 -0.00005 0.00002 0.00014 -0.00073 -0.00021 0.00016 0.00000 0.00000 0.00006 -0.00006 -0.00019 0.00019 0.00000 -0.00035 0.00000 0.00035 -0.00006 0.00011 -0.00003 -0.00001 0.00008 -0.00006 -0.00003 -0.00045 -0.00006 0.00027 0.00049 -0.00022 -0.00026 -0.00024 -0.00083 0.00065 0.00078 -0.00332 -0.00319 -0.00086 -0.00069 0.00324 0.00341 -0.00204 -0.00088 -0.00058 0.00058 0.00293 0.00084 0.00140 -0.00069 -0.00134 -0.00150 0.00072 0.00056 0.00059 0.00099 0.00085 -0.00159 -0.00119 -0.00133 0.00031 0.00048 -0.00099 -0.00002 0.00122 0.00110 -0.00245 -0.00033 0.00049 0.00060 -0.00054 -0.00043 -0.00023 -0.00121 0.00112 0.00014 0.00016 0.00080 -0.00023 0.00032 0.00021 0.00000 0.00005 -0.00019 -0.00001 0.00047 0.00001 0.00019 -0.00042 0.00008 -0.00003 0.00015 -0.00004 -0.00025 -0.00001 0.00008 -0.00007 -0.00055 -0.00031 -0.00056 0.00032 -0.00003 -0.00009 0.00012 0.00026 -0.00093 -0.00010 0.00016 -0.00012 0.00000 0.00008 -0.00008 -0.00025 0.00020 0.00006 -0.00045 0.00005 0.00040 -0.00009 0.00013 -0.00003 0.00009 0.00004 -0.00012 -0.00055 -0.00037 0.00035 0.00063 0.00012 -0.00017 0.00006 0.00027 0.00003 0.00075 0.00121 -0.00584 -0.00537 -0.00089 -0.00111 0.00592 0.00571 -0.00190 -0.00034 -0.00052 0.00103 0.00269 0.00081 0.00125 -0.00062 -0.00160 -0.00140 0.00034 0.00054 0.00086 0.00124 0.00104 -0.00128 -0.00090 -0.00110 0.00087 0.00066 -0.00117 -0.00068 0.00139 0.00095 -0.00222 -0.00032 0.00020 0.00060 -0.00118 -0.00078 -0.00046 -0.00096 0.00134 0.00085 2.39561 2.73138 1.89279 2.62960 2.64899 1.93028 2.64245 2.61965 1.92801 2.61867 2.80198 1.93094 2.53215 2.69484 2.62241 2.56974 2.65085 2.76164 2.05349 2.07948 2.09084 1.83211 2.04094 2.09719 2.14108 1.87570 2.17172 2.23577 2.05597 2.07788 2.06777 2.14057 1.80767 1.81858 2.30638 2.15821 2.23005 2.08852 1.96456 2.04179 2.17083 2.07052 2.14620 2.17086 1.96592 1.95826 2.15349 2.17143 1.98063 1.86405 1.93912 1.88104 1.86817 1.93063 1.16649 -3.04652 -0.93961 3.12533 -0.02832 -0.10942 3.02011 -3.13924 0.01190 0.09805 -3.03399 0.00234 -3.13418 -3.13947 0.00720 -0.00047 3.14077 3.14135 -0.00060 -3.08688 0.04574 0.48359 -2.66698 -1.06903 -3.12939 1.07664 1.64622 -0.41415 -2.49130 0.03328 -3.09862 3.10791 -0.05498 3.13348 0.00324 -0.00164 3.14031 -3.13481 -0.00354 0.00227 3.13353 0.01050 -3.10945 -3.12519 0.03805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000066 0.006436 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429621e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 12 13 13 11 13 20 9 10 14 8 12 15 10 13 16 10 11 9 12 9 11 17 18 19 1.2676 1.445 1.0017 1.3914 1.4017 1.0215 1.3983 1.3864 1.0203 1.3855 1.4827 1.0217 1.3402 1.426 1.3877 1.3598 1.4028 1.4615 1.0867 1.1004 1.1065 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001 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 13 9 9 10 8 8 12 10 10 13 10 9 4 4 9 3 3 7 3 3 5 1 1 6 4 4 7 2 2 2 5 5 18 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 10 14 14 12 15 15 13 16 16 11 12 9 11 11 7 8 8 5 6 6 6 8 8 7 17 17 5 18 19 18 19 19 105.0037 116.955 120.1919 122.6565 107.471 124.4358 128.0931 117.7837 119.1073 118.4799 122.6366 103.5785 104.1973 132.1415 123.6609 127.787 119.6521 112.5575 117.0118 124.3766 118.6093 122.9735 124.3736 112.6401 112.1951 123.3838 124.421 113.513 106.8236 111.0837 107.7396 107.0315 110.6265 -DE/DX = -0.0001|-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 = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 20 20 20 10 10 14 14 9 9 14 14 12 12 15 15 8 8 15 15 13 13 16 16 10 10 10 16 16 16 11 11 10 10 12 12 9 9 4 4 11 11 4 4 9 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 11 11 9 9 12 12 9 9 9 9 11 11 11 5 18 19 7 8 7 8 5 6 5 6 9 11 9 11 7 17 7 17 3 6 3 6 2 18 19 2 18 19 3 5 1 8 3 8 4 17 3 7 3 7 1 6 1 66.8315 -174.5684 -53.8376 179.0256 -1.6922 -5.9347 173.3476 -179.8141 0.7453 5.2786 -174.1619 0.2428 -179.5554 -179.8481 0.3537 -0.1812 179.9062 179.9141 0.0015 -176.7732 2.7008 27.6883 -152.8377 -61.3004 -179.372 61.6272 94.3944 -23.6772 -142.678 1.8569 -177.5753 178.137 -3.1112 179.4552 0.1307 0.0333 179.9448 -179.6228 -0.237 0.1974 179.5832 0.628 -178.1033 -179.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.399066 0.000000 4.084066 4.607061 0.000000 3.011261 7.596390 3.445271 0.000000 4.650920 2.328702 2.300886 5.329438 0.000000 2.308368 4.208491 2.420587 3.688248 2.343981 0.000000 4.619928 7.033787 2.427034 2.235871 4.724128 4.109723 0.000000 2.349577 6.242518 2.351570 1.365530 4.001114 2.356583 2.273040 0.000000 3.605414 5.849830 1.343816 2.164311 3.521180 2.758313 1.362271 1.371494 0.000000 3.487880 3.635164 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0.03133 0.01120 -0.00149 -0.02018 0.00245 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13244 0.85924 0.97041 0.84551 1.30416 1.08406 1.01744 0.42053 0.22290 0.36619 1.13231 0.85949 0.94800 0.89287 1.11853 1.14677 1.19573 0.38708 0.35048 0.39747 1.15899 0.83122 0.82638 0.68658 0.99538 0.99008 1.19345 0.08559 0.14642 0.45282 1.15913 0.83107 0.83778 0.70197 1.00129 1.01578 1.12344 0.11610 0.11693 0.43595 1.15904 0.83122 0.82050 0.68329 0.96374 0.96849 1.22602 0.12350 0.13823 0.49413 1.15959 0.83047 0.87678 0.69400 1.06015 0.99215 0.93775 0.13910 0.00049 0.32444 1.15969 0.83038 0.88393 0.72044 0.90539 1.14709 0.90478 -0.07410 0.28259 0.29805 1.17412 0.81407 0.75442 0.32010 0.82734 0.94903 0.90391 -0.01195 0.02744 0.22513 1.17414 0.81407 0.76724 0.22227 0.86200 0.92560 0.87270 -0.09283 0.15470 0.20610 1.17436 0.81441 0.78113 0.15946 0.85065 0.89190 0.81822 0.02260 0.11433 0.17502 1.17437 0.81405 0.79107 0.17505 0.88760 0.89976 0.77886 0.21699 0.09289 0.17221 1.17432 0.81419 0.77520 0.42393 0.97039 0.80229 0.83080 0.14541 0.11120 0.20620 1.17434 0.81429 0.75716 0.57294 0.70902 0.86228 1.03011 0.04539 0.05171 0.24678 0.49151 0.18688 0.48694 0.17491 0.49715 0.20106 0.51475 0.21760 0.51733 0.22492 0.52036 0.24712 0.50069 0.16708 -1.0617 -5.3366 -1.3178 5.5985 -63.7702 -85.2916 -74.6109 -12.0944 -6.6561 1.9678 10.7874 -10.7341 -0.0533 -12.0944 -6.6561 1.9678 -141.0310 -43.0179 0.6229 31.3718 2.0950 -31.4098 3.0995 3.6670 -1.5480 9.1655 -2642.1774 -834.8503 -79.1011 -87.3032 -148.1544 -52.7569 1.4166 2.1666 -0.0332 -509.5351 -438.9443 -132.8111 42.2950 -7.7053 -2.0418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.608162 0.000000 4.168739 4.323820 0.000000 3.115454 6.482769 3.535902 0.000000 4.711177 2.448664 2.376618 5.469066 0.000000 2.368116 2.826850 2.425300 3.772197 2.343902 0.000000 4.735074 6.574977 2.495563 2.279302 4.866133 4.170821 0.000000 2.415558 5.128433 2.415559 1.398294 4.106538 2.402942 2.321035 0.000000 3.692073 5.229239 1.391355 2.210255 3.634231 2.792331 1.387737 1.402794 0.000000 3.586327 3.002580 1.401676 4.088542 1.385494 1.340178 3.712300 2.721143 2.380883 0.000000 1.267620 4.101746 2.901248 2.614141 3.678015 1.426007 3.711671 1.461532 2.525212 2.427122 0.000000 4.414542 7.184706 3.523324 1.386359 5.786509 4.567227 1.359768 2.245262 2.158896 4.488939 3.688109 0.000000 4.872591 1.444959 3.730026 6.379023 1.482741 2.722367 6.157454 4.980750 4.836598 2.456278 4.140063 6.925796 0.000000 5.185716 4.843442 1.021464 4.307658 2.610836 3.346253 2.765514 3.340502 2.099694 2.133833 3.918938 4.010622 4.082409 0.000000 3.041855 6.988024 4.473710 1.020260 6.239600 4.306032 3.263420 2.147002 3.197705 4.855668 2.965784 2.169834 7.004726 5.293571 0.000000 5.580023 3.037877 2.593839 5.980274 1.021707 3.228272 5.023802 4.687031 3.958431 2.083429 4.479955 6.096953 2.164992 2.461927 6.827451 0.000000 5.297297 8.259450 4.545946 2.181910 6.848386 5.642818 2.168020 3.286707 3.214160 5.567301 4.696666 1.086665 8.009197 4.929104 2.615816 7.114235 0.000000 5.971838 2.054042 4.474705 7.386788 2.098472 3.802481 6.961671 5.991787 5.702441 3.352699 5.225764 7.836934 1.100370 4.618734 8.054835 2.344136 8.910314 0.000000 4.593838 2.112445 4.009863 6.324818 2.093758 2.698926 6.311244 4.955124 4.974706 2.721162 3.998133 6.971342 1.106458 4.450255 6.875524 2.949471 8.048594 1.814625 0.000000 3.642402 1.001741 4.045521 5.713438 2.649627 2.131118 6.087148 4.400384 4.723949 2.711307 3.249633 6.540532 1.959806 4.744585 6.134539 3.414765 7.604943 2.857679 2.289741 0.000000 1.7113931 0.5383371 0.4198721 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= 140 140 140 140 140 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 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= 4278 NPrTT= 22449 LenC2= 3974 LenP2D= 14052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.65D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.970378376855 -655.082887196699 0.887491180156 -655.807420530154 -0.724533333455 -656.202132229441 -0.394711699288 -656.209408425522 -0.007276196081 -656.221275015020 -0.011866589498 -656.222177896461 -0.000902881441 -656.222715614787 -0.000537718327 -656.222859694494 -0.000144079707 -656.222888862065 -0.000029167571 -656.222889949036 -0.000001086971 -656.222879579406 0.000010369630 -656.222879715831 -0.000000136425 -656.222879733729 -0.000000017898 -656.222879783107 -0.000000049378 -656.222879785223 -0.000000002115 -656.222879785392 -0.000000000169 -656.222879785420 -0.000000000028 -656.222879785429 -0.000000000009 -656.222879785 19 6.545953064481e+02 -3.096815925682e+03 1.004912588108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17707047e-01 -2.09956584e+00 -5.18482109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016438808 0.062640176 -0.000019424 0.015556276 -0.008670373 0.017265090 0.029038304 -0.006339667 -0.000085413 -0.024086421 0.004903836 0.000036764 -0.014139435 -0.009983414 -0.002850171 0.021221518 0.000545391 -0.000038001 0.008955636 -0.036080401 -0.000063626 0.003786411 0.016925848 0.000004668 -0.011038485 -0.013030910 -0.000031577 0.015296460 -0.013331600 -0.000813245 0.004995109 -0.032642152 0.000142402 -0.037394015 0.012051990 0.000049543 0.010647291 0.026946349 0.000131970 -0.004557413 -0.005937410 0.000305957 -0.001043506 0.007693199 0.000036658 0.001668552 -0.004074308 0.004067863 -0.003953520 -0.003180835 0.000020768 0.001216290 0.003264070 0.003717008 -0.008239779 0.009191466 -0.005917896 0.008509537 -0.010891255 -0.015959338 0.062640176 0.015139802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.255114186893 -656.255125714587 -0.000011527693 -656.255125618557 0.000000096030 -656.255125796865 -0.000000178308 -656.255125825011 -0.000000028146 -656.255125829405 -0.000000004394 -656.255125829894 -0.000000000489 -656.255125829961 -0.000000000068 -656.255125829974 -0.000000000013 -656.255125830 9 6.534587708072e+02 -3.094508654942e+03 1.004551021596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749348 -18.734680 -14.085269 -14.081605 -14.047886 -14.023934 -14.004301 -10.044610 -10.009337 -9.995071 -9.990990 -9.985800 -9.961701 -0.981147 -0.955484 -0.936731 -0.926683 -0.865824 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13254 0.85916 0.97484 0.86435 1.31247 1.03736 1.01869 0.44401 0.24073 0.35969 1.13236 0.85947 0.94736 0.90338 1.17729 1.23120 1.03212 0.41988 0.43350 0.30419 1.15906 0.83122 0.82435 0.71336 0.97103 1.02401 1.15018 0.08054 0.21697 0.40428 1.15918 0.83108 0.83599 0.72277 0.98495 1.02326 1.10539 0.12812 0.17094 0.40315 1.15915 0.83115 0.82343 0.71333 0.94095 0.97195 1.19959 0.09865 0.14594 0.49351 1.15964 0.83048 0.87088 0.73139 1.06345 0.96132 0.93913 0.25012 0.02751 0.30622 1.15982 0.83029 0.88964 0.75774 0.88693 1.09833 0.92237 -0.04173 0.28469 0.29875 1.17423 0.81413 0.75363 0.34687 0.81844 0.92023 0.89207 -0.02789 0.01903 0.20655 1.17425 0.81415 0.76447 0.28477 0.84107 0.89960 0.86369 -0.09217 0.15236 0.20761 1.17441 0.81444 0.78276 0.16839 0.84389 0.87208 0.81757 0.00015 0.11364 0.15806 1.17449 0.81409 0.78780 0.22792 0.86654 0.86601 0.77607 0.22355 0.07771 0.16418 1.17440 0.81424 0.77702 0.43273 0.95930 0.79179 0.81612 0.12933 0.11625 0.19978 1.17446 0.81429 0.75412 0.59846 0.86763 0.89535 0.79429 0.14367 0.18466 0.07652 0.48599 0.18452 0.48219 0.17558 0.49444 0.20083 0.50994 0.21948 0.51773 0.26370 0.51177 0.25252 0.46461 0.14240 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 N N N N N C C C C C C H H H H H H H -0.243828 -0.440738 -0.375005 -0.364847 -0.377652 -0.140136 -0.086829 0.082711 0.090196 0.254587 0.021647 -0.210949 -0.303451 0.329487 0.342232 0.304729 0.270581 0.218569 0.235704 0.392992 0.00000 -9.65488829e-01 -1.74400568e+00 9.95996216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4540 -4.4328 2.5316 5.6640 -64.3646 -80.8470 -78.1507 -13.8180 12.5046 1.3377 10.0895 -6.3929 -3.6966 -13.8180 12.5046 1.3377 -116.8468 -25.9005 25.4074 18.6467 5.3533 29.9616 -13.1655 3.2027 23.1843 -3.2568 -2168.3742 -712.8746 -207.5148 -178.3854 209.3680 -123.2610 122.6304 1.8458 108.5020 -480.3363 -471.4772 -148.3621 29.4808 15.0806 -18.4500 0 -656.2551258 7.909E-9 1.206E-4 7.5013017,-4.7529827,-2.748319,-10.2733228,9.2968361,0.994547 C01 [X(C6H7N5O2)] -0.9654888 -1.7440057 0.9959962 @ 0.000014478 -0.000016650 0.000053838 -0.000082045 0.000125987 -0.000437209 0.000057321 -0.000175583 -0.000100594 -0.000097655 -0.000073358 0.000187949 0.000042388 0.000213319 0.000006178 -0.000089416 -0.000111866 0.000106354 0.000084590 0.000022907 0.000110857 0.000101376 -0.000019353 -0.000051941 -0.000062486 0.000118243 -0.000003229 -0.000087420 0.000211834 -0.000101441 -0.000075501 -0.000091332 -0.000084563 0.000050142 0.000120058 -0.000226932 -0.000075791 -0.000202608 0.000421822 -0.000047108 0.000051430 0.000057719 0.000008911 -0.000005888 0.000027491 0.000044175 -0.000054574 -0.000037473 0.000011535 -0.000015184 -0.000002449 0.000065204 0.000061377 0.000005066 0.000028973 -0.000075459 0.000002552 0.000108331 -0.000083299 0.000066003 174.09649999999993 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000151366 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10714.inp" -scrdir="/scratch/" chk=000151366-Freq.chk nprocshared=8 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 000151366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000124 0.005810 0.001767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.886414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.2437147001 144 340 144 47 47 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 0 174.09649999999993 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.608162 0.000000 4.168739 4.323820 0.000000 3.115454 6.482769 3.535902 0.000000 4.711177 2.448665 2.376617 5.469066 0.000000 2.368116 2.826850 2.425300 3.772196 2.343902 0.000000 4.735074 6.574976 2.495564 2.279302 4.866132 4.170821 0.000000 2.415558 5.128433 2.415559 1.398294 4.106538 2.402941 2.321035 0.000000 3.692074 5.229239 1.391355 2.210255 3.634230 2.792331 1.387737 1.402795 0.000000 3.586327 3.002581 1.401675 4.088542 1.385494 1.340178 3.712300 2.721142 2.380883 0.000000 1.267620 4.101746 2.901248 2.614141 3.678014 1.426006 3.711670 1.461532 2.525212 2.427121 0.000000 4.414543 7.184706 3.523324 1.386360 5.786509 4.567227 1.359768 2.245263 2.158897 4.488939 3.688110 0.000000 4.872592 1.444959 3.730026 6.379024 1.482741 2.722367 6.157454 4.980750 4.836598 2.456278 4.140063 6.925797 0.000000 5.185717 4.843443 1.021464 4.307657 2.610836 3.346254 2.765514 3.340502 2.099694 2.133833 3.918938 4.010622 4.082410 0.000000 3.041856 6.988024 4.473711 1.020260 6.239600 4.306032 3.263420 2.147002 3.197705 4.855668 2.965785 2.169835 7.004727 5.293571 0.000000 5.580023 3.037877 2.593838 5.980274 1.021707 3.228272 5.023801 4.687031 3.958431 2.083430 4.479955 6.096953 2.164992 2.461927 6.827451 0.000000 5.297297 8.259450 4.545946 2.181910 6.848385 5.642817 2.168020 3.286707 3.214159 5.567300 4.696666 1.086665 8.009197 4.929103 2.615816 7.114234 0.000000 5.971838 2.054042 4.474705 7.386788 2.098472 3.802481 6.961670 5.991786 5.702441 3.352699 5.225763 7.836934 1.100370 4.618735 8.054835 2.344136 8.910314 0.000000 4.593838 2.112446 4.009863 6.324818 2.093758 2.698926 6.311244 4.955124 4.974706 2.721162 3.998132 6.971342 1.106459 4.450256 6.875524 2.949472 8.048594 1.814625 0.000000 3.642402 1.001741 4.045521 5.713438 2.649627 2.131118 6.087148 4.400384 4.723949 2.711308 3.249633 6.540533 1.959806 4.744586 6.134539 3.414765 7.604943 2.857679 2.289742 0.000000 C6H7N5O2 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 0 174.09649999999993 AuxInfo=1/0/N:12,13,8,9,11,10,4,7,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.2,11.2,13.1/rA:20O1ONNNN2N2C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4;s3s7s8;s3s5s6;s1s6s8;s4s7;s2s5;s3;s4;s5;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.7113929 0.5383371 0.4198721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3974 LenP2D= 14052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.65D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -656.011158643359 -655.234501852100 0.776656791259 -655.866292896370 -0.631791044271 -656.234163075103 -0.367870178732 -656.246522377013 -0.012359301910 -656.251343917743 -0.004821540730 -656.254121916779 -0.002777999037 -656.254907985509 -0.000786068730 -656.255071797474 -0.000163811965 -656.255091236312 -0.000019438838 -656.255095661609 -0.000004425297 -656.255136898321 -0.000041236712 -656.255136978750 -0.000000080429 -656.255136996726 -0.000000017976 -656.255137115740 -0.000000119013 -656.255137133509 -0.000000017769 -656.255137133810 -0.000000000301 -656.255137133867 -0.000000000057 -656.255137133880 -0.000000000013 -656.255137134 19 6.534587428959e+02 -3.094508600121e+03 1.004551005391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 2818572288 MDV= 2763987219 LenX= 2763987219 LenY= 2763966042 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= 10440 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 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= 7.24D-15 1.59D-09 XBig12= 3.46D+02 1.21D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.60D+02 1.82D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 8.16D-01 1.19D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 9.04D-04 3.37D-03. 49 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.80D-07 5.03D-05. 11 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.94D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.48D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.009 3.294 116.247 4.093 -1.070 50.095 250.833 4.743 300.444 7.392 -5.256 77.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524S 2017-08-30T12:28:58.000+02:00 -18.74935 -18.73468 -14.08526 -14.08161 -14.04789 -14.02392 -14.00431 -10.04461 -10.00934 -9.99507 -9.99098 -9.98580 -9.96170 -0.98115 -0.95549 -0.93673 -0.92669 -0.86582 -0.83414 -0.82301 -0.72311 -0.65144 -0.61859 -0.60544 -0.58720 -0.56556 -0.54278 -0.50662 -0.47297 -0.45577 -0.44964 -0.44174 -0.42986 -0.41670 -0.39512 -0.38050 -0.35408 -0.35165 -0.31733 -0.28449 -0.26429 -0.25896 -0.24125 -0.23031 -0.22202 -0.21190 -0.20331 -0.07667 -0.04691 -0.01989 0.01867 0.04203 0.05134 0.07325 0.08314 0.09721 0.10097 0.10720 0.13299 0.14417 0.15470 0.16983 0.18010 0.18601 0.19720 0.20726 0.21671 0.22964 0.25407 0.25603 0.26456 0.26866 0.27737 0.28942 0.30857 0.32160 0.33128 0.33556 0.34983 0.36111 0.36644 0.37992 0.39002 0.40662 0.41796 0.42525 0.45077 0.47310 0.49935 0.51280 0.52259 0.53618 0.55232 0.55444 0.56095 0.60935 0.60955 0.62844 0.67482 0.69654 0.71764 0.71814 0.73733 0.76877 0.78366 0.78687 0.80426 0.80861 0.82283 0.83466 0.85478 0.86754 0.89482 0.91362 0.92177 1.00177 1.01164 1.03566 1.06538 1.08430 1.10088 1.12574 1.15021 1.17315 1.33205 1.37717 1.40194 1.42192 1.48137 1.68209 1.72514 22.30517 22.39043 22.46529 22.48996 22.54443 22.64839 31.42563 31.43818 31.48452 31.52001 31.52695 41.50331 41.57121 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 N N N N N C C C C C C H H H H H H H -0.243786 -0.440726 -0.374977 -0.364958 -0.377663 -0.140030 -0.086881 0.082825 0.090154 0.254557 0.021543 -0.210877 -0.303497 0.329491 0.342237 0.304719 0.270575 0.218574 0.235711 0.393009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N C C C C C C -0.243786 -0.047717 -0.045486 -0.022721 -0.072944 -0.140030 -0.086881 0.082825 0.090154 0.254557 0.021543 0.059699 0.150788 0.00000 1.06026204e+00 -1.94009421e+00 -2.78635626e-01 1.52009142e+02 3.29397452e+00 1.16246617e+02 4.09262567e+00 -1.07018190e+00 5.00950112e+01 0.0008 0.0009 0.0010 3.3579 8.3792 11.2518 65.1543 102.4639 131.6253 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 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