Gaussian 09 GINC-KIMIK2031 CBGUSER 000278157 EM64L-G09RevD.01 25-Mar-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 154.10839999999996 0 1 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21998.inp" -scrdir="/scratch/" chk=000278157.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 000278157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 4 4 5 5 6 6 6 9 9 10 10 10 11 11 12 2 7 10 8 7 12 5 8 18 20 21 7 8 9 11 13 14 15 16 12 17 19 1.3739 1.3909 1.4681 1.3707 1.3805 1.3394 1.4288 1.4206 1.0351 1.0291 1.0295 1.4464 1.4441 1.4055 1.3822 1.0892 1.1076 1.106 1.1063 1.4313 1.0866 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 7 5 5 8 4 4 20 7 7 8 1 1 3 2 2 4 6 6 11 1 1 1 14 14 15 9 9 12 3 3 11 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 10 10 8 12 8 18 18 20 21 21 8 9 9 3 6 6 4 6 6 11 13 13 14 15 16 15 16 16 12 17 17 11 19 19 111.2736 120.7111 128.0079 107.3075 114.7123 118.2867 108.2499 112.2259 113.0498 107.291 105.7886 104.5599 117.9436 137.4888 128.6754 106.7227 124.6017 124.0871 110.1345 125.501 117.8248 120.3309 121.8438 109.6688 110.6834 110.7058 108.853 108.7819 108.0947 120.3764 120.949 118.6741 124.5381 115.9713 119.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 7 7 8 8 18 18 5 5 18 18 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 9 9 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 2 2 7 7 7 7 10 10 10 10 10 10 8 8 7 7 12 12 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 3 6 3 6 14 15 16 14 15 16 4 6 1 6 11 19 20 21 20 21 2 6 2 6 1 3 1 3 2 4 2 4 11 13 11 13 12 17 12 17 3 19 3 19 0.1837 -178.9011 179.945 0.0843 -1.0536 179.0856 -179.304 -59.1881 60.6541 1.7784 121.8943 -118.2635 173.8513 -0.3824 179.8429 -0.3191 -0.069 -179.9791 26.9202 -89.3208 -102.1121 141.647 17.7475 -168.9063 144.9095 -41.7443 -0.3007 179.8313 -179.4662 0.6659 0.4251 -173.7085 179.334 5.2004 -0.5936 179.1504 -179.3982 0.3458 0.2528 179.9955 -179.487 0.2556 0.0998 -179.9932 -179.6487 0.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3877 LenP2D= 13758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00781 0.00970 0.01265 0.01412 0.01607 0.01671 0.01739 0.01772 0.01912 0.02022 0.02119 0.02216 0.02232 0.03761 0.05365 0.07365 0.07680 0.14924 0.15897 0.15975 0.15997 0.16004 0.16009 0.16369 0.16767 0.16820 0.21220 0.22170 0.23097 0.23647 0.24559 0.24972 0.25026 0.28458 0.32910 0.32995 0.33036 0.33813 0.34813 0.35091 0.35280 0.35874 0.37135 0.38881 0.40296 0.41787 0.42506 0.42868 0.43666 0.44817 0.45127 0.46021 0.48695 0.50666 0.52343 0.55790 RFO step: Lambda=-1.85943602D-07. 1 2 3 0.00115641 0.00000335 0.00000000 0.00000429 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.67393 2.60583 2.75204 2.58188 2.57539 2.57066 2.67912 2.62925 1.92312 1.95109 1.94595 2.72822 2.73590 2.67254 2.66696 2.07086 2.08149 2.08627 2.08647 2.69976 2.06700 2.07125 1.94723 2.09709 2.23886 1.83931 1.99693 2.13126 2.01450 2.09519 1.93840 1.92556 1.92304 1.82202 2.05165 2.40950 2.21084 1.87052 2.20182 2.11039 1.94568 2.22702 2.04921 2.13000 2.10396 1.87788 1.93017 1.93055 1.91280 1.91252 1.89984 2.09526 2.10984 2.07808 2.17149 2.01791 2.09378 0.00365 -3.13352 3.14106 -0.00333 -0.00540 3.13340 -3.13336 -1.04476 1.06134 0.01346 2.10207 -2.07502 3.12591 -0.00252 3.13808 -0.00021 -0.00210 3.14143 0.87105 -1.26651 -1.96208 2.18354 0.09227 -3.06478 2.91155 -0.24550 0.00164 3.14046 -3.13597 0.00285 0.00060 -3.12674 3.13691 0.00957 -0.00309 3.13434 -3.13891 -0.00148 0.00109 3.14061 -3.13641 0.00311 0.00171 3.14128 -3.13784 0.00173 0.00003 0.00007 -0.00001 0.00004 -0.00004 0.00009 0.00008 -0.00008 -0.00003 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00003 0.00003 -0.00007 -0.00005 0.00000 -0.00004 -0.00003 0.00008 -0.00006 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00026 0.00011 0.00004 -0.00009 -0.00012 -0.00006 -0.00005 0.00000 -0.00009 -0.00002 0.00000 -0.00002 0.00001 0.00015 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00013 0.00004 -0.00001 -0.00008 0.00026 -0.00018 0.00017 -0.00002 0.00016 0.00032 0.00042 -0.00042 -0.00010 0.00032 0.00000 -0.00008 0.00008 -0.00013 -0.00001 0.00014 -0.00004 -0.00009 0.00013 -0.00005 -0.00004 0.00008 -0.00014 -0.00003 -0.00005 0.00007 0.00009 0.00005 0.00002 0.00016 -0.00018 -0.00002 0.00019 -0.00016 -0.00019 -0.00041 0.00000 0.00001 0.00024 0.00024 -0.00015 -0.00016 -0.00015 -0.00041 -0.00041 -0.00040 0.00034 0.00031 0.00007 0.00007 0.00010 -0.00004 0.00215 0.00210 -0.00100 -0.00105 -0.00100 -0.00097 0.00225 0.00228 0.00017 0.00018 -0.00023 -0.00023 -0.00031 -0.00033 0.00023 0.00020 0.00021 0.00017 -0.00037 -0.00041 -0.00006 0.00002 -0.00003 0.00006 -0.00011 0.00005 -0.00019 -0.00003 0.00001 0.00011 -0.00002 0.00011 -0.00004 0.00012 0.00005 -0.00029 -0.00009 -0.00011 0.00001 -0.00005 0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00013 -0.00001 0.00000 0.00018 0.00009 -0.00027 -0.00020 0.00003 0.00019 0.00021 0.00084 -0.00008 0.00012 -0.00017 0.00002 -0.00010 0.00008 0.00004 -0.00011 0.00007 -0.00023 0.00011 0.00013 0.00006 0.00006 -0.00013 -0.00011 0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00006 -0.00010 0.00005 -0.00012 -0.00001 0.00013 0.00080 0.00026 -0.00023 -0.00072 0.00037 -0.00012 -0.00045 -0.00050 -0.00045 -0.00110 -0.00114 -0.00109 -0.00036 -0.00056 -0.00075 -0.00016 0.00059 -0.00053 0.00230 0.00249 -0.00222 -0.00203 -0.00200 -0.00177 0.00261 0.00284 0.00035 -0.00014 0.00034 -0.00015 0.00014 -0.00007 0.00015 -0.00006 0.00004 0.00011 0.00003 0.00010 0.00035 0.00020 0.00028 0.00014 -0.00072 0.00045 -0.00057 0.00060 -0.00026 0.00021 0.00003 0.00002 -0.00016 0.00006 0.00000 -0.00029 -0.00018 -0.00014 0.00001 -0.00006 0.00002 0.00009 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00010 0.00035 -0.00045 -0.00003 0.00001 0.00032 0.00050 0.00125 -0.00049 0.00002 0.00015 0.00002 -0.00018 0.00016 -0.00009 -0.00011 0.00021 -0.00028 0.00002 0.00026 0.00002 0.00003 -0.00005 -0.00025 0.00003 0.00000 0.00007 0.00012 0.00003 0.00008 0.00005 -0.00013 -0.00014 0.00017 -0.00003 0.00060 -0.00015 -0.00023 -0.00071 0.00061 0.00012 -0.00061 -0.00066 -0.00060 -0.00150 -0.00155 -0.00149 -0.00002 -0.00025 -0.00067 -0.00010 0.00070 -0.00058 0.00445 0.00458 -0.00321 -0.00308 -0.00301 -0.00274 0.00487 0.00513 0.00052 0.00004 0.00011 -0.00037 -0.00017 -0.00040 0.00038 0.00014 0.00025 0.00028 -0.00034 -0.00031 0.00029 0.00022 0.00026 0.00019 -0.00082 0.00050 -0.00076 0.00056 2.67368 2.60604 2.75206 2.58191 2.57523 2.57072 2.67911 2.62896 1.92294 1.95095 1.94596 2.72815 2.73592 2.67262 2.66701 2.07086 2.08148 2.08628 2.08645 2.69976 2.06703 2.07123 1.94733 2.09744 2.23842 1.83928 1.99694 2.13158 2.01500 2.09644 1.93790 1.92558 1.92319 1.82204 2.05147 2.40966 2.21075 1.87041 2.20203 2.11011 1.94570 2.22728 2.04923 2.13003 2.10392 1.87763 1.93020 1.93054 1.91286 1.91264 1.89987 2.09534 2.10990 2.07795 2.17135 2.01808 2.09375 0.00425 -3.13368 3.14083 -0.00404 -0.00479 3.13352 -3.13397 -1.04541 1.06074 0.01196 2.10052 -2.07651 3.12589 -0.00276 3.13740 -0.00030 -0.00141 3.14086 0.87550 -1.26193 -1.96529 2.18046 0.08926 -3.06753 2.91642 -0.24037 0.00216 3.14049 -3.13585 0.00248 0.00043 -3.12714 3.13728 0.00970 -0.00284 3.13462 -3.13925 -0.00179 0.00138 3.14083 -3.13615 0.00330 0.00089 -3.14140 -3.13860 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000029 0.004365 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.985003e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 6 9 9 10 10 10 11 11 12 2 7 10 8 7 12 5 8 18 20 21 7 8 9 11 13 14 15 16 12 17 19 1.415 1.3789 1.4563 1.3663 1.3628 1.3603 1.4177 1.3913 1.0177 1.0325 1.0298 1.4437 1.4478 1.4142 1.4113 1.0959 1.1015 1.104 1.1041 1.4287 1.0938 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 7 1 7 5 5 8 4 4 20 7 7 8 1 1 3 2 2 4 6 6 11 1 1 1 14 14 15 9 9 12 3 3 11 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 10 10 8 12 8 18 18 20 21 21 8 9 9 3 6 6 4 6 6 11 13 13 14 15 16 15 16 16 12 17 17 11 19 19 111.5678 120.1542 128.2774 105.3849 114.4155 122.112 115.4224 120.0455 111.062 110.3265 110.1819 104.3943 117.5509 138.0543 126.6717 107.1731 126.155 120.9164 111.4795 127.5991 117.4114 122.0399 120.5483 107.5948 110.5906 110.6122 109.5951 109.5791 108.8527 120.0495 120.8852 119.0652 124.4175 115.6178 119.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 7 7 8 8 18 18 5 5 18 18 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 9 9 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 2 2 7 7 7 7 10 10 10 10 10 10 8 8 7 7 12 12 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 3 6 3 6 14 15 16 14 15 16 4 6 1 6 11 19 20 21 20 21 2 6 2 6 1 3 1 3 2 4 2 4 11 13 11 13 12 17 12 17 3 19 3 0.2092 -179.5377 179.9696 -0.1906 -0.3092 179.5306 -179.5284 -59.8601 60.8103 0.7714 120.4397 -118.8899 179.1016 -0.1442 179.7986 -0.0118 -0.1206 179.9909 49.9076 -72.5657 -112.4189 125.1077 5.2866 -175.5991 166.8197 -14.0661 0.094 179.9349 -179.6776 0.1633 0.0344 -179.149 179.7314 0.548 -0.1773 179.5844 -179.8463 -0.0847 0.0624 179.9435 -179.703 0.1781 0.098 -180.0179 -179.7851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10839999999996 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373944 0.000000 2.498051 3.624166 0.000000 3.578765 2.465681 4.959157 0.000000 4.232463 2.892160 6.060135 1.428834 0.000000 2.276960 2.307978 2.503179 2.546775 3.806587 0.000000 1.390893 2.282328 1.380520 3.667035 4.699049 1.446439 0.000000 2.210665 1.370689 3.625881 1.420615 2.446122 1.444054 2.286409 0.000000 3.591694 3.703581 2.890968 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15919 0.83103 0.82845 0.70994 0.91936 0.97935 1.16674 0.07370 0.08599 0.39817 1.15990 0.83019 0.89415 0.79079 0.97305 0.94762 0.94169 0.14493 0.06973 0.31917 1.15972 0.83038 0.88540 0.73475 0.94634 1.13032 0.85694 -0.05752 0.22453 0.28904 1.15935 0.83093 0.83993 0.77123 0.85636 0.98001 1.19588 0.08432 0.17464 0.45396 1.15948 0.83093 0.85779 0.77851 0.88302 1.12578 1.01111 0.22858 0.39117 0.26021 1.17422 0.81398 0.74856 0.42555 0.89989 0.91697 0.83933 -0.07638 -0.09064 0.24066 1.17431 0.81407 0.76408 0.30435 0.86955 0.87137 0.83553 0.01621 0.11547 0.20757 1.17431 0.81409 0.76654 0.31288 0.88372 0.84612 0.84657 0.06064 0.03735 0.23149 1.17438 0.81405 0.75706 0.51084 0.93425 0.94460 0.74411 0.03185 0.13623 0.22401 1.17423 0.81440 0.73530 0.70056 0.97933 0.75008 0.96294 0.20900 0.07849 0.20743 1.17434 0.81417 0.75303 0.50121 0.92692 0.92362 0.78448 -0.00882 0.06626 0.25447 1.17443 0.81419 0.76886 0.49469 0.94705 0.88150 0.75275 0.13373 0.14536 0.22257 0.51757 0.23576 0.50291 0.23843 0.50881 0.24995 0.50871 0.24872 0.51677 0.25173 0.49673 0.20294 0.51541 0.24803 0.50084 0.20861 0.50230 0.20319 -0.5045 -0.2514 0.4404 0.7154 -71.6032 -61.0168 -71.7859 7.9428 -0.6780 -1.7173 -3.4679 7.1185 -3.6506 7.9428 -0.6780 -1.7173 -33.0334 26.8698 -3.1155 -13.6202 10.9612 -9.8462 4.6155 10.7541 2.2888 1.0489 -1611.0733 -863.6656 -90.6929 158.8881 -79.0397 44.1929 10.7230 -25.3932 28.2511 -497.3177 -297.5800 -184.7229 28.8920 -6.6869 2.2062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414985 0.000000 2.450211 3.628193 0.000000 3.546426 2.399144 4.940853 0.000000 4.231357 2.849188 6.055672 1.417728 0.000000 2.271870 2.326236 2.502639 2.547533 3.830817 0.000000 1.378946 2.310454 1.362835 3.647666 4.704511 1.443710 0.000000 2.212393 1.366274 3.614337 1.391338 2.458227 1.447778 2.284637 0.000000 3.589811 3.730074 2.905942 3.352259 4.757776 1.414246 2.444006 2.672442 0.000000 1.456315 2.488633 3.095427 4.849247 5.289909 3.700420 2.551540 3.596340 4.950833 0.000000 4.094108 4.650091 2.467487 4.714903 6.100658 2.414455 2.731878 3.846499 1.411296 5.234115 0.000000 3.612867 4.564643 1.360335 5.319471 6.600720 2.777838 2.289206 4.166346 2.460094 4.437300 1.428650 0.000000 4.472353 4.332336 4.001525 3.291965 4.689474 2.201217 3.460181 3.072678 1.095852 5.889328 2.182838 3.457762 0.000000 2.074583 3.379173 2.657331 5.620798 6.226363 4.020035 2.643728 4.278759 5.071874 1.101479 5.050401 4.006654 6.103676 0.000000 2.114370 2.797345 3.849825 5.133849 5.383641 4.285019 3.264502 3.996478 5.567593 1.104008 5.919648 5.163391 6.456510 1.802149 0.000000 2.114720 2.804234 3.837655 5.128294 5.414932 4.277476 3.256769 3.995371 5.554831 1.104113 5.903962 5.148268 6.442422 1.802056 1.796015 0.000000 5.187895 5.706095 3.430180 5.525668 6.936391 3.420377 3.823743 4.810881 2.184718 6.309375 1.093811 2.180774 2.529760 6.067682 6.991248 6.973422 0.000000 4.301712 3.306891 5.305647 1.017670 2.069865 2.807714 4.126961 2.095077 3.179297 5.679459 4.588832 5.437649 2.800778 6.359074 5.980595 6.033027 5.241344 0.000000 4.515096 5.580886 2.083548 6.414809 7.694924 3.873884 3.273830 5.255531 3.451279 5.124336 2.192394 1.096057 4.362715 4.495904 5.842263 5.825904 2.507480 6.510326 0.000000 4.108121 2.741700 6.098492 2.031758 1.032472 4.079599 4.753470 2.692081 5.129556 5.012949 6.402252 6.763971 5.185242 5.990105 4.900989 5.218202 7.291628 2.720681 7.840278 0.000000 4.325004 2.949136 6.285604 2.021038 1.029752 4.207970 4.937956 2.822187 5.213428 5.248219 6.511295 6.918680 5.214671 6.226526 5.424548 5.160658 7.379338 2.773517 8.000320 1.691151 0.000000 1.4870468 0.7973863 0.5224093 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3880 LenP2D= 13746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.30D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -544.995656759615 -545.014955144850 -0.019298385236 -545.100604676944 -0.085649532094 -545.095991810656 0.004612866288 -545.131231473740 -0.035239663085 -545.137698797710 -0.006467323969 -545.137916588265 -0.000217790555 -545.137944712748 -0.000028124483 -545.137946674727 -0.000001961979 -545.137993878557 -0.000047203830 -545.137993843311 0.000000035246 -545.137994071112 -0.000000227801 -545.137994135525 -0.000000064413 -545.137994147785 -0.000000012260 -545.137994148695 -0.000000000910 -545.137994148762 -0.000000000068 -545.137994148755 0.000000000007 -545.137994149 17 5.427384353223e+02 -2.616113119663e+03 8.550697570185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98497676e-01 -9.89156459e-02 1.73272097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027256802 0.007863625 -0.000915191 0.028342550 -0.014313046 0.000556174 0.023294306 0.016843499 -0.000487159 -0.011250578 0.001940234 0.020530700 0.013043915 0.007035466 -0.013434006 0.005154387 0.014148810 -0.001520253 -0.010183061 -0.004328919 0.001710221 -0.006223564 0.001861586 -0.006633996 0.016440510 -0.006610228 0.001110556 0.000227044 0.001427746 -0.000021501 -0.019105331 0.003272538 -0.000786307 -0.010223404 -0.011502750 0.000411225 -0.000207439 -0.004952753 0.000023393 0.003172682 -0.005241749 0.000459048 -0.000320008 -0.001970463 -0.000275278 -0.000266375 -0.001945373 0.000634086 -0.003609169 -0.003647145 0.000079364 -0.001274680 0.002134050 -0.008245594 0.001376440 -0.000053003 0.000056714 -0.004832360 0.002328725 0.008747331 0.003700937 -0.004290850 -0.001999527 0.028342550 0.009153315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.144537392724 -545.144557877118 -0.000020484394 -545.144557497977 0.000000379141 -545.144558148114 -0.000000650137 -545.144558220762 -0.000000072648 -545.144558240832 -0.000000020070 -545.144558241534 -0.000000000701 -545.144558241642 -0.000000000109 -545.144558241674 -0.000000000032 -545.144558241659 0.000000000015 -545.144558242 10 5.426346028399e+02 -2.615640712337e+03 8.549952077227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -14.063743 -14.041229 -14.018249 -14.015068 -14.004915 -9.969152 -9.968633 -9.941257 -9.932991 -9.928851 -9.922769 -9.914000 -0.961514 -0.906432 -0.866339 -0.783509 -0.733230 -0.720898 -0.704223 -0.630550 -0.594023 -0.572625 -0.533965 -0.490599 -0.484287 -0.456473 -0.444276 -0.439945 -0.426121 -0.423088 -0.392095 -0.370148 -0.368409 -0.353494 -0.346040 -0.328260 -0.286885 -0.250252 -0.245399 -0.223532 -0.218316 -0.207713 -0.168822 -0.075841 -0.028452 0.018584 0.046455 0.060349 0.095600 0.100297 0.102374 0.111249 0.126820 0.129503 0.137399 0.149257 0.150832 0.163297 0.176558 0.183187 0.206580 0.211555 0.223093 0.229908 0.242033 0.259040 0.268346 0.273595 0.282312 0.299821 0.306010 0.325170 0.338824 0.347611 0.350605 0.364656 0.379640 0.395981 0.401647 0.403958 0.416444 0.423363 0.442513 0.456748 0.478887 0.496642 0.500432 0.504680 0.514193 0.541895 0.557918 0.562153 0.585375 0.599091 0.613824 0.629585 0.635048 0.653025 0.677992 0.701496 0.730538 0.735320 0.791251 0.838709 0.869818 0.876293 0.895200 0.934360 0.952517 0.954076 0.988892 0.993002 1.055496 1.066936 1.094529 1.116480 1.118134 1.137728 1.176022 1.216039 1.336242 1.359596 1.394495 1.431692 1.484235 1.552437 22.291982 22.478263 22.546531 22.581894 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15920 0.83102 0.82715 0.71521 0.91233 0.97799 1.17079 0.08946 0.08487 0.40290 1.15999 0.83009 0.90113 0.79615 0.94408 0.93644 0.95433 0.14980 0.07886 0.32965 1.15973 0.83037 0.88532 0.74104 0.94592 1.12370 0.86205 -0.06085 0.23896 0.29157 1.15905 0.83133 0.81346 0.71297 0.87153 0.98100 1.25502 0.10697 0.17178 0.48822 1.15941 0.83106 0.84940 0.76804 0.89016 1.15510 0.98674 0.24623 0.41413 0.21130 1.17422 0.81400 0.74789 0.41902 0.89303 0.91474 0.84660 -0.06719 -0.09048 0.24384 1.17429 0.81406 0.76683 0.28146 0.87659 0.87948 0.83313 -0.00043 0.11419 0.20305 1.17431 0.81408 0.76921 0.27779 0.88625 0.85531 0.83904 0.06865 0.02897 0.21523 1.17442 0.81409 0.75605 0.52908 0.92248 0.93821 0.73954 0.03080 0.13470 0.23035 1.17422 0.81439 0.73592 0.69854 0.98155 0.75738 0.96226 0.20480 0.08018 0.20815 1.17437 0.81421 0.75187 0.50976 0.91517 0.91909 0.78611 -0.00349 0.06320 0.26176 1.17445 0.81420 0.76901 0.49611 0.94263 0.87807 0.75059 0.13464 0.14282 0.22724 0.51507 0.24681 0.50539 0.23540 0.51000 0.25147 0.50995 0.25094 0.51348 0.25980 0.49575 0.18838 0.51625 0.24628 0.49758 0.20756 0.49886 0.20279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C C C H H H H H H H H H -0.170922 -0.080533 -0.017826 -0.391328 -0.511560 0.104314 0.057337 0.071163 -0.269717 -0.617373 -0.192040 -0.329752 0.238112 0.259209 0.238531 0.239111 0.226710 0.315869 0.237476 0.294864 0.298354 0.00000 -3.86130004e-02 -4.01841192e-01 9.40397736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0981 -1.0214 0.2390 1.0536 -70.6444 -60.3324 -71.6166 6.3290 -0.5425 -1.0425 -3.1133 7.1987 -4.0855 6.3290 -0.5425 -1.0425 -32.0284 16.5017 -4.4592 -9.7461 8.6892 -6.4450 6.7873 10.4277 0.4151 1.4977 -1629.6842 -844.2303 -91.4473 152.4494 -60.1064 28.3999 19.1655 -27.5345 34.3069 -490.9726 -292.7231 -183.4105 26.0929 -11.0680 -0.2764 0 -545.1445582 3.265E-9 5.791E-5 -2.3146375,5.3520799,-3.0374423,4.7054624,-0.4033279,-0.775067 C01 [X(C7H9N5)] -0.038613 -0.4018412 0.0940398 @ 0.000073109 0.000018315 -0.000047968 0.000103257 0.000039455 0.000021748 0.000110077 0.000078847 0.000026041 -0.000215224 0.000027978 0.000085437 0.000126482 0.000053964 -0.000004230 0.000022586 -0.000010726 -0.000019076 -0.000147872 -0.000047182 0.000053504 -0.000009339 -0.000084423 -0.000013183 0.000051546 0.000027812 -0.000001069 -0.000015029 -0.000003167 -0.000003579 -0.000034660 0.000091650 0.000017269 -0.000078450 -0.000160847 -0.000074838 -0.000021577 0.000006557 -0.000009531 -0.000009611 -0.000013822 -0.000000623 -0.000001328 0.000003141 0.000006185 0.000007859 0.000000200 0.000004196 0.000009410 -0.000002526 0.000006870 0.000063428 0.000008009 -0.000030921 0.000005920 0.000012497 0.000022928 -0.000041365 -0.000035223 -0.000041488 0.000000783 -0.000010506 0.000002327 154.10839999999996 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278157 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22525.inp" -scrdir="/scratch/" chk=000278157-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 000278157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000238 0.000063 0.012627 0.003608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.8663378246 138 324 138 43 43 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 21 21 21 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 0 154.10839999999996 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414984 0.000000 2.450211 3.628193 0.000000 3.546425 2.399144 4.940853 0.000000 4.231357 2.849188 6.055671 1.417727 0.000000 2.271871 2.326237 2.502639 2.547533 3.830817 0.000000 1.378947 2.310454 1.362835 3.647666 4.704511 1.443710 0.000000 2.212394 1.366275 3.614337 1.391338 2.458227 1.447779 2.284637 0.000000 3.589812 3.730074 2.905942 3.352260 4.757776 1.414246 2.444006 2.672443 0.000000 1.456315 2.488633 3.095426 4.849247 5.289909 3.700420 2.551541 3.596341 4.950833 0.000000 4.094107 4.650090 2.467487 4.714903 6.100658 2.414454 2.731877 3.846499 1.411295 5.234115 0.000000 3.612867 4.564643 1.360335 5.319471 6.600720 2.777837 2.289206 4.166345 2.460093 4.437300 1.428650 0.000000 4.472353 4.332336 4.001524 3.291966 4.689474 2.201217 3.460180 3.072677 1.095852 5.889328 2.182838 3.457761 0.000000 2.074583 3.379173 2.657331 5.620798 6.226364 4.020036 2.643729 4.278759 5.071874 1.101479 5.050401 4.006654 6.103676 0.000000 2.114370 2.797345 3.849824 5.133849 5.383642 4.285019 3.264503 3.996478 5.567594 1.104008 5.919647 5.163391 6.456510 1.802150 0.000000 2.114720 2.804234 3.837655 5.128293 5.414932 4.277476 3.256769 3.995371 5.554831 1.104113 5.903961 5.148268 6.442422 1.802057 1.796016 0.000000 5.187896 5.706096 3.430181 5.525669 6.936391 3.420377 3.823743 4.810881 2.184718 6.309376 1.093812 2.180774 2.529760 6.067683 6.991248 6.973422 0.000000 4.301712 3.306892 5.305647 1.017671 2.069865 2.807714 4.126961 2.095077 3.179297 5.679459 4.588831 5.437649 2.800778 6.359074 5.980595 6.033027 5.241344 0.000000 4.515096 5.580886 2.083548 6.414809 7.694923 3.873883 3.273829 5.255531 3.451278 5.124336 2.192393 1.096057 4.362714 4.495904 5.842263 5.825905 2.507480 6.510325 0.000000 4.108121 2.741700 6.098493 2.031758 1.032473 4.079600 4.753470 2.692082 5.129557 5.012950 6.402252 6.763971 5.185243 5.990106 4.900989 5.218202 7.291628 2.720682 7.840278 0.000000 4.325005 2.949137 6.285604 2.021038 1.029752 4.207970 4.937957 2.822187 5.213429 5.248219 6.511295 6.918681 5.214672 6.226527 5.424549 5.160658 7.379339 2.773518 8.000320 1.691151 0.000000 C7H9N5 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 0 154.10839999999996 AuxInfo=1/0/N:10,11,9,12,6,8,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2/rA:21NN2N2NNC3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s4;;s1s3s6;s2s4s6;s6;s1;s9;s3s11;s9;s10;s10;s10;s11;s4;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4870467 0.7973863 0.5224093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3880 LenP2D= 13746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.30D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.011202390208 -545.038589147403 -0.027386757195 -545.117334159500 -0.078745012097 -545.115592894959 0.001741264541 -545.136675861252 -0.021082966292 -545.144231552217 -0.007555690966 -545.144474099581 -0.000242547364 -545.144491211360 -0.000017111779 -545.144494392318 -0.000003180958 -545.144548149451 -0.000053757133 -545.144548091944 0.000000057507 -545.144548302601 -0.000000210657 -545.144548335073 -0.000000032472 -545.144548349958 -0.000000014885 -545.144548351583 -0.000000001625 -545.144548351700 -0.000000000117 -545.144548351697 0.000000000003 -545.144548351709 -0.000000000012 -545.144548352 18 5.426346553798e+02 -2.615640734477e+03 8.549951929208e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.51D+02 1.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.66D+02 2.60D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 7.57D-01 8.33D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 2.72D-04 2.10D-03. 47 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 4.67D-08 2.46D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 3.66D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 6.86D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.148 -9.865 126.762 -0.720 -0.421 53.686 298.247 -22.460 278.541 -2.124 -2.002 81.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.100S 2018-03-25T18:27:32.000+02:00 -14.06374 -14.04123 -14.01825 -14.01508 -14.00491 -9.96915 -9.96863 -9.94126 -9.93299 -9.92885 -9.92277 -9.91400 -0.96151 -0.90644 -0.86634 -0.78351 -0.73323 -0.72090 -0.70422 -0.63055 -0.59402 -0.57262 -0.53396 -0.49060 -0.48429 -0.45648 -0.44428 -0.43995 -0.42612 -0.42309 -0.39210 -0.37015 -0.36841 -0.35349 -0.34604 -0.32826 -0.28689 -0.25025 -0.24540 -0.22353 -0.21832 -0.20772 -0.16882 -0.07584 -0.02845 0.01858 0.04645 0.06034 0.09560 0.10030 0.10237 0.11125 0.12682 0.12950 0.13740 0.14926 0.15083 0.16329 0.17652 0.18319 0.20657 0.21154 0.22308 0.22989 0.24203 0.25904 0.26833 0.27360 0.28232 0.29982 0.30601 0.32516 0.33883 0.34761 0.35060 0.36465 0.37964 0.39598 0.40165 0.40396 0.41646 0.42335 0.44251 0.45675 0.47889 0.49663 0.50044 0.50469 0.51420 0.54189 0.55791 0.56215 0.58538 0.59909 0.61382 0.62957 0.63504 0.65301 0.67799 0.70149 0.73052 0.73531 0.79119 0.83869 0.86982 0.87630 0.89520 0.93436 0.95251 0.95407 0.98888 0.99298 1.05543 1.06693 1.09454 1.11650 1.11813 1.13773 1.17603 1.21603 1.33623 1.35960 1.39450 1.43170 1.48426 1.55243 22.29198 22.47826 22.54653 22.58190 22.59598 22.66582 22.74296 31.41309 31.47328 31.49001 31.53165 31.55910 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 N N N N N C C C C C C C H H H H H H H H H -0.170853 -0.080532 -0.017826 -0.391268 -0.511575 0.104403 0.057294 0.071062 -0.269732 -0.617348 -0.192066 -0.329762 0.238100 0.259189 0.238518 0.239108 0.226709 0.315872 0.237473 0.294867 0.298367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.170853 -0.080532 -0.017826 -0.075397 0.081660 0.104403 0.057294 0.071062 -0.031631 0.119467 0.034643 -0.092289 0.00000 1.53260812e-02 -4.09107395e-01 -6.55492342e-02 1.53148023e+02 -9.86545084e+00 1.26762060e+02 -7.20230566e-01 -4.20717284e-01 5.36858257e+01 -7.1928 -5.8509 -0.0008 -0.0003 0.0009 3.1202 82.8967 105.0290 121.6862 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 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 82.8955 105.0281 121.6776 144.8013 162.0037 179.5799 232.0142 233.3302 340.7492 353.4955 425.0553 477.2598 526.7246 539.9946 555.6478 606.4628 653.4557 679.6403 745.6150 774.7795 782.8488 801.7700 854.6578 930.3641 965.2830 984.5172 1014.4347 1033.5245 1126.3161 1127.6773 1153.8483 1208.7677 1220.3873 1267.0691 1286.9641 1315.6231 1363.9881 1378.1613 1412.0926 1436.0175 1451.1355 1465.9665 1474.1485 1497.3939 1545.9736 1557.4184 1599.3839 1685.0636 2991.9311 3076.9398 3118.3593 3131.7891 3136.6496 3173.4849 3369.7929 3485.7818 3588.8426 4.2571 1.4502 1.3162 2.0428 2.0057 5.1461 5.0318 3.2818 3.7373 5.5908 3.8351 1.2301 5.7946 5.1951 4.1214 6.3654 6.0684 4.5777 6.9694 2.0401 1.8591 2.3674 4.7152 1.3894 1.3642 3.5332 4.2810 2.5869 1.4563 1.2974 2.9931 2.3680 3.5651 2.5614 1.1748 2.4082 2.3032 4.5677 1.8325 1.6567 1.6319 1.0436 1.5451 1.8402 5.9365 6.9615 7.1496 1.0621 1.0336 1.1023 1.1004 1.0882 1.0925 1.0981 1.0433 1.0979 1.0788 0.0172 0.0094 0.0115 0.0252 0.0310 0.0978 0.1596 0.1053 0.2557 0.4116 0.4082 0.1651 0.9472 0.8925 0.7497 1.3794 1.5267 1.2458 2.2828 0.7216 0.6713 0.8967 2.0293 0.7086 0.7489 2.0177 2.5956 1.6281 1.0885 0.9721 2.3479 2.0386 3.1284 2.4228 1.1464 2.4559 2.5247 5.1114 2.1529 2.0129 2.0247 1.3214 1.9783 2.4311 8.3596 9.9486 10.7755 1.7768 5.4512 6.1485 6.3045 6.2885 6.3327 6.5155 6.9802 7.8596 8.1864 4.8624 2.7905 8.4728 7.2378 1.3940 2.2803 1.0805 3.3105 21.4012 19.4013 7.7755 170.5869 7.1187 5.9584 5.5243 16.6709 0.7586 15.3620 8.9576 47.2815 121.7584 24.9018 51.1204 0.0246 0.7591 14.2079 11.3596 0.7196 3.5916 0.7812 11.3538 16.2073 33.3299 18.9200 0.8725 16.7083 22.9419 44.6335 48.6837 12.6010 12.3219 15.4392 6.0381 101.0965 16.8897 173.1766 124.2865 34.7480 69.6410 25.9483 4.1616 4.6537 21.6403 23.6602 2.3226 0.4239 49.3728 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.06 0.00 0.01 -0.13 0.01 0.00 0.11 0.01 0.01 -0.18 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