Gaussian 09 GINC-KIMIK2032 CBGUSER 000238867 EM64L-G09RevD.01 11-Jan-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 202.1694999999999 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,13,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21SO1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;s2s4s7;s5s7;s1s8;s1s6;s3s4s5;s12;s10;s11;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17888.inp" -scrdir="/scratch/" chk=000238867.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 000238867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 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 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 11 12 14 14 14 11 12 9 13 9 13 17 10 13 18 8 12 8 9 10 11 15 16 14 19 20 21 1.7324 1.7865 1.2114 1.2126 1.4455 1.4073 1.0319 1.3922 1.4353 1.0245 1.4278 1.3128 1.4603 1.4686 1.3688 1.3686 1.105 1.084 1.4686 1.1029 1.103 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 13 10 10 13 8 8 8 9 6 6 7 2 2 4 5 5 7 1 1 8 1 1 6 3 3 4 12 12 12 19 19 20 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 17 17 13 18 18 12 9 10 10 7 11 11 4 7 7 7 15 15 8 16 16 6 14 14 4 5 5 19 20 21 20 21 21 90.4713 125.346 117.5709 117.0831 122.4186 120.6635 116.9179 112.1057 118.167 120.7598 121.0732 117.6184 114.9225 127.4592 116.1367 129.2725 114.5908 121.4798 116.6568 121.8634 110.1459 122.4477 127.4064 112.3547 119.9492 127.6961 124.5068 120.4016 115.0916 111.988 111.9145 111.6105 107.3835 106.8262 106.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 13 13 17 17 9 9 17 17 13 13 18 18 10 10 18 18 12 12 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 1 1 1 6 6 6 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 8 8 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 16 6 14 2 7 2 7 3 5 3 5 7 15 7 15 3 4 3 4 7 11 1 14 6 11 6 11 2 4 2 4 5 15 5 15 1 16 1 16 19 20 21 19 20 21 -0.0052 -179.9911 0.0085 -179.9631 -179.9852 0.0118 0.0176 -179.9853 -179.9921 0.0046 0.0051 -179.9983 0.0027 -179.9852 -179.9585 0.0535 179.9842 -0.0126 -0.0532 179.95 -179.9942 0.0053 -0.0092 179.9597 179.981 -0.0184 -0.0159 179.9847 -0.0223 179.9811 179.9746 -0.022 -179.9875 -0.0002 0.0157 -179.997 0.0013 179.9862 -179.9993 -0.0143 -59.3825 61.2637 -179.1006 120.6507 -118.7031 0.9326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 26879 LenC2= 4715 LenP2D= 16044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.32D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01180 0.01246 0.01290 0.01319 0.01377 0.01422 0.01462 0.01504 0.01553 0.01651 0.01866 0.01984 0.01998 0.02180 0.02195 0.07416 0.07671 0.14942 0.16000 0.16000 0.16000 0.16001 0.16037 0.16162 0.18739 0.22368 0.24125 0.24542 0.24839 0.25000 0.25000 0.25059 0.25727 0.26508 0.27754 0.31511 0.33068 0.33168 0.33351 0.33368 0.35048 0.35344 0.35638 0.36512 0.37643 0.38932 0.41507 0.42676 0.42935 0.43707 0.46795 0.49715 0.50157 0.60683 0.87488 0.99074 RFO step: Lambda=-7.29883658D-06. 1 2 3 0.00176780 0.00000221 0.00000000 0.00000172 0.00000047 0.00000047 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 3.38406 3.49247 2.39184 2.37990 2.69839 2.64827 1.93783 2.61696 2.66633 1.93084 2.67813 2.49282 2.77346 2.78710 2.61709 2.62883 2.06411 2.05379 2.83437 2.08817 2.08845 2.08170 1.52769 2.24227 2.01813 2.02279 2.16106 2.11202 2.01010 1.97104 2.11622 2.09765 2.06932 2.06296 2.00541 2.21481 2.07868 2.21231 1.99219 2.13754 2.05377 2.09187 1.94095 2.12494 2.21729 1.97968 2.10777 2.19574 2.17211 2.14708 1.96399 1.94560 1.94534 1.89999 1.87667 1.89796 1.89719 0.00066 -3.14156 -0.00060 3.14151 -3.14025 0.00066 0.00052 3.14143 3.14028 -0.00096 -0.00049 3.14146 -0.00040 3.14115 -3.14114 0.00041 -3.14046 0.00079 0.00033 3.14158 -3.14110 0.00015 0.00038 3.14142 -3.13520 0.00678 0.00716 -3.13404 -0.00013 -3.14098 3.14071 -0.00014 3.14089 -0.00066 0.00004 -3.14151 -0.00062 -3.14155 3.14060 -0.00033 -1.03407 1.06302 -3.12768 2.10811 -2.07798 0.01450 -0.00041 0.00033 0.00018 -0.00085 -0.00021 0.00045 -0.00018 0.00064 -0.00003 -0.00011 0.00015 -0.00073 -0.00014 -0.00011 -0.00034 -0.00037 0.00006 0.00006 -0.00009 -0.00004 -0.00004 0.00001 0.00032 -0.00023 0.00029 -0.00006 -0.00008 0.00000 0.00008 0.00036 -0.00024 0.00005 0.00019 0.00009 0.00008 -0.00018 0.00034 -0.00052 0.00018 -0.00015 -0.00006 0.00021 -0.00025 0.00006 0.00020 -0.00050 -0.00014 0.00064 -0.00007 -0.00002 0.00010 0.00003 0.00004 0.00024 -0.00004 -0.00014 -0.00014 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00006 0.00008 0.00005 0.00003 -0.00010 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00004 -0.00002 0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00078 0.00176 0.00053 -0.00065 -0.00108 0.00104 -0.00043 0.00144 -0.00029 -0.00026 0.00003 -0.00129 -0.00034 -0.00033 -0.00058 -0.00071 0.00020 0.00009 -0.00019 -0.00016 -0.00016 0.00001 0.00098 -0.00112 0.00167 -0.00055 -0.00024 -0.00012 0.00036 0.00141 -0.00057 0.00020 0.00037 0.00052 0.00027 -0.00079 0.00129 -0.00220 0.00091 -0.00061 -0.00038 0.00100 -0.00072 -0.00014 0.00087 -0.00194 -0.00060 0.00254 -0.00056 -0.00013 0.00069 0.00006 0.00013 0.00124 -0.00019 -0.00068 -0.00063 -0.00158 -0.00040 0.00143 0.00107 -0.00054 0.00104 -0.00079 0.00079 0.00029 -0.00076 0.00054 -0.00052 0.00019 0.00015 0.00008 0.00004 -0.00094 0.00010 -0.00083 0.00020 0.00024 -0.00040 -0.00088 -0.00050 -0.00012 0.00060 -0.00008 0.00064 0.00112 -0.00060 0.00109 -0.00064 0.00007 0.00011 0.00011 0.00014 0.00150 0.00024 0.00080 -0.00046 -0.00062 -0.00073 -0.00063 -0.00103 -0.00114 -0.00103 -0.00072 0.00184 0.00058 -0.00062 -0.00118 0.00104 -0.00043 0.00144 -0.00034 -0.00025 -0.00001 -0.00132 -0.00035 -0.00033 -0.00057 -0.00073 0.00021 0.00008 -0.00019 -0.00017 -0.00017 0.00001 0.00093 -0.00117 0.00170 -0.00054 -0.00026 -0.00012 0.00038 0.00143 -0.00053 0.00019 0.00034 0.00055 0.00027 -0.00082 0.00125 -0.00222 0.00097 -0.00062 -0.00037 0.00098 -0.00070 -0.00017 0.00087 -0.00193 -0.00061 0.00254 -0.00060 -0.00014 0.00074 0.00004 0.00010 0.00120 -0.00018 -0.00064 -0.00059 -0.00157 -0.00039 0.00142 0.00106 -0.00054 0.00104 -0.00079 0.00079 0.00029 -0.00076 0.00053 -0.00052 0.00019 0.00016 0.00008 0.00004 -0.00093 0.00010 -0.00083 0.00021 0.00024 -0.00039 -0.00088 -0.00050 -0.00010 0.00062 -0.00007 0.00066 0.00111 -0.00060 0.00108 -0.00064 0.00007 0.00011 0.00011 0.00014 0.00149 0.00024 0.00079 -0.00046 -0.00062 -0.00075 -0.00063 -0.00103 -0.00116 -0.00104 3.38335 3.49431 2.39242 2.37929 2.69721 2.64931 1.93740 2.61840 2.66599 1.93059 2.67811 2.49149 2.77311 2.78677 2.61653 2.62810 2.06432 2.05387 2.83418 2.08800 2.08828 2.08171 1.52862 2.24110 2.01983 2.02225 2.16080 2.11190 2.01048 1.97247 2.11569 2.09784 2.06965 2.06351 2.00569 2.21399 2.07993 2.21010 1.99316 2.13693 2.05340 2.09285 1.94025 2.12478 2.21816 1.97774 2.10716 2.19828 2.17151 2.14694 1.96473 1.94564 1.94544 1.90119 1.87649 1.89732 1.89660 -0.00092 3.14123 0.00082 -3.14061 -3.14079 0.00170 -0.00027 -3.14097 3.14056 -0.00173 0.00005 3.14094 -0.00022 3.14131 -3.14107 0.00046 -3.14139 0.00089 -0.00050 -3.14140 -3.14085 -0.00024 -0.00050 3.14092 -3.13530 0.00740 0.00709 -3.13339 0.00098 -3.14159 -3.14140 -0.00078 3.14096 -0.00056 0.00015 -3.14137 0.00088 -3.14131 3.14139 -0.00080 -1.03469 1.06227 -3.12831 2.10708 -2.07914 0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000854 0.000209 0.008129 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.464106e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 11 12 14 14 14 11 12 9 13 9 13 17 10 13 18 8 12 8 9 10 11 15 16 14 19 20 21 1.7908 1.8481 1.2657 1.2594 1.4279 1.4014 1.0255 1.3848 1.411 1.0218 1.4172 1.3191 1.4676 1.4749 1.3849 1.3911 1.0923 1.0868 1.4999 1.105 1.1052 1.1016 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A33 A34 A35 11 9 9 13 10 10 13 8 8 8 9 6 6 7 2 2 4 5 5 7 1 1 8 1 1 6 3 3 4 12 12 12 19 19 20 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 17 17 13 18 18 12 9 10 10 7 11 11 4 7 7 7 15 15 8 16 16 6 14 14 4 5 5 19 20 21 20 21 21 87.5303 128.4724 115.6302 115.8974 123.8197 121.0097 115.1705 112.9323 121.2504 120.1863 118.5632 118.1987 114.9018 126.8995 119.0997 126.7562 114.1441 122.4721 117.6725 119.8554 111.2084 121.7503 127.0413 113.4272 120.7664 125.8065 124.4529 123.0186 112.5285 111.4747 111.4596 108.8614 107.525 108.7448 108.7007 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D45 12 12 11 11 13 13 17 17 9 9 17 17 13 13 18 18 10 10 18 18 12 12 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 1 1 1 6 6 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 11 11 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 8 8 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 8 16 6 14 2 7 2 7 3 5 3 5 7 15 7 15 3 4 3 4 7 11 1 14 6 11 6 11 2 4 2 4 5 15 5 15 1 16 1 16 19 20 21 19 20 0.0375 180.0019 -0.0344 -180.0045 -179.923 0.0381 0.0296 -180.0093 179.9247 -0.0551 -0.0278 179.9923 -0.0231 179.9748 -179.9743 0.0236 -179.9349 0.0453 0.0189 -180.0009 -179.9716 0.0087 0.0217 179.99 -179.6337 0.3887 0.4101 -179.5675 -0.0074 -179.965 -180.0506 -0.0082 179.9598 -0.0381 0.0024 -179.9954 -0.0353 -179.9973 179.9429 -0.0191 -59.2479 60.9065 -179.2028 120.7859 -119.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.000000 2.663515 4.411944 6.396346 4.909300 4.217416 0.000000 4.075627 2.451823 4.172981 2.436609 2.427981 2.475510 0.000000 2.635240 3.003326 5.639617 3.807380 3.762280 1.417204 1.467650 0.000000 4.833661 1.265710 3.696430 1.427926 2.836431 3.837143 1.474869 2.564201 0.000000 5.063680 3.654122 3.618567 2.722481 1.384833 2.834161 1.384907 2.473046 2.458946 0.000000 1.790770 2.911492 6.599807 4.485079 4.980230 2.367263 2.557520 1.391119 3.071627 3.785435 0.000000 1.848135 5.166557 7.678697 6.051784 5.532382 1.319141 3.630549 2.281550 4.845740 4.147829 2.517386 0.000000 6.977857 3.654168 1.259391 1.401403 1.410962 5.175212 2.913692 4.380616 2.548101 2.466504 5.356339 6.442961 0.000000 2.915685 6.661399 8.852887 7.414746 6.593682 2.510957 4.978219 3.730236 6.280315 5.241333 3.989488 1.499886 7.654918 0.000000 5.013569 4.580071 4.472159 3.813608 2.125045 2.456851 2.148751 2.685901 3.459292 1.092280 4.077002 3.742233 3.427288 4.588714 0.000000 2.536991 2.310164 6.599023 4.319645 5.318641 3.408548 2.942973 2.222135 2.908835 4.304817 1.086817 3.590046 5.412445 5.041988 4.809213 0.000000 6.890916 2.493658 2.564380 1.025455 3.265819 5.828253 3.358453 4.633145 2.087417 3.747923 5.108136 6.909369 2.066593 8.314887 4.839025 4.743552 0.000000 7.158440 5.118677 2.535188 3.255917 1.021759 4.793592 3.350548 4.574626 3.858050 2.102306 5.864211 6.107879 2.064249 7.008361 2.420234 6.280966 4.098512 0.000000 3.167131 7.172924 9.531146 8.042958 7.298718 3.238829 5.630239 4.345754 6.874332 5.951875 4.437258 2.164308 8.330046 1.105014 5.326777 5.432157 8.916466 7.723219 0.000000 3.179866 7.174573 9.515085 8.034463 7.280141 3.229886 5.620967 4.340875 6.869696 5.934530 4.440668 2.164233 8.315517 1.105162 5.304372 5.437100 8.910256 7.700713 1.782670 0.000000 3.842768 7.022663 8.605413 7.433782 6.278343 2.627957 5.040488 4.019727 6.451781 5.004483 4.604603 2.128718 7.469561 1.101588 4.174623 5.689241 8.393593 6.542786 1.793573 1.793199 0.000000 1.5558046 0.3169070 0.2637199 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= 157 157 157 157 157 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 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= 5253 NPrTT= 26879 LenC2= 4696 LenP2D= 15955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.36D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1020.63547852443 -1020.32207841542 0.313400109005 -1020.87255336685 -0.550474951424 -1020.93818152062 -0.065628153779 -1020.96897953138 -0.030798010758 -1020.98816853329 -0.019189001913 -1020.98955837793 -0.001389844638 -1020.98960233510 -0.000043957172 -1020.98963034026 -0.000028005151 -1020.98963252410 -0.000002183840 -1020.98970992742 -0.000077403323 -1020.98970987500 0.000000052421 -1020.98971005287 -0.000000177869 -1020.98971016293 -0.000000110061 -1020.98971019462 -0.000000031689 -1020.98971019621 -0.000000001593 -1020.98971019632 -0.000000000112 -1020.98971019634 -0.000000000022 -1020.98971019635 -0.000000000007 -1020.98971020 19 1.017791724180e+03 -4.268983736291e+03 1.296215460490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08909651e+00 4.02918585e-02 1.14953135e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.037027900 -0.004797723 -0.024919596 -0.028085357 -0.008943195 -0.074226769 0.067796109 0.005418224 0.011475547 -0.009300578 0.001285485 0.019437036 -0.008459946 -0.001915726 -0.014340102 0.014753985 0.001241699 0.002926837 -0.010506516 -0.001738267 -0.011428842 0.006084009 0.002970193 0.027186537 0.040178817 0.008322016 0.059407477 0.010349965 0.002437921 0.018592834 0.009927651 -0.000723853 -0.014234150 0.009866739 0.000738662 -0.000376220 -0.051999168 -0.003558425 -0.002433729 -0.014274450 0.000811438 0.018154456 0.002650105 -0.000679591 -0.008676389 0.000236502 -0.000103606 -0.000733453 -0.004856327 0.000163796 0.004892753 0.002434318 -0.000274824 -0.004645288 -0.001504263 0.000739948 -0.001668529 -0.001411032 -0.001274853 -0.001383235 0.003147338 -0.000119318 -0.003007174 0.074226769 0.019788894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.00431424945 -1021.00432696711 -0.000012717658 -1021.00424704558 0.000079921528 -1021.00438804807 -0.000141002489 -1021.00439336871 -0.000005320645 -1021.00439370783 -0.000000339112 -1021.00439378961 -0.000000081780 -1021.00439379565 -0.000000006048 -1021.00439379620 -0.000000000542 -1021.00439379631 -0.000000000113 -1021.00439379631 -0.000000000002 -1021.00439379632 -0.000000000007 -1021.00439380 12 1.017190532548e+03 -4.246567394234e+03 1.285298607029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V -88.127743 -18.762584 -18.759137 -14.082941 -14.064992 -14.018982 -10.061359 -10.032726 -9.984638 -9.982616 -9.959791 -9.947811 -9.936868 -9.919127 -7.729274 -5.750742 -5.746522 -5.741291 -1.000183 -0.968704 -0.911860 -0.900617 -0.861877 -0.762763 -0.739066 -0.709692 -0.657187 -0.632934 -0.621848 -0.571058 -0.540637 -0.512610 -0.493414 -0.476543 -0.444123 -0.441033 -0.426787 -0.407555 -0.407419 -0.386397 -0.378129 -0.374976 -0.370130 -0.357945 -0.348268 -0.337370 -0.331887 -0.266740 -0.257312 -0.252785 -0.252499 -0.241485 -0.227319 -0.202502 -0.093284 -0.070984 -0.049934 -0.019165 0.000772 0.025866 0.044112 0.068574 0.080523 0.092428 0.101274 0.120253 0.125799 0.134685 0.143214 0.148251 0.151371 0.164487 0.190779 0.198869 0.215621 0.215887 0.228900 0.234333 0.244580 0.256208 0.277175 0.278640 0.289424 0.297841 0.299721 0.321208 0.325014 0.329351 0.332153 0.355878 0.356490 0.372711 0.379576 0.402377 0.413556 0.415268 0.423326 0.462332 0.475337 0.480589 0.490818 0.501463 0.504704 0.517478 0.547736 0.552160 0.567083 0.597182 0.599788 0.607506 0.622212 0.650643 0.665163 0.696499 0.723602 0.743117 0.760535 0.774403 0.776890 0.800829 0.806033 0.817822 0.831743 0.875974 0.880190 0.896994 0.945932 0.948901 0.970978 0.980844 1.020550 1.043923 1.061926 1.091737 1.141322 1.161847 1.245929 1.247821 1.294264 1.345939 1.383940 1.439612 1.629731 1.698246 5.077493 5.102329 5.200884 7.395842 22.284326 22.365145 22.432982 22.539337 22.545748 22.611543 22.638177 22.709660 31.415070 31.455253 31.526793 41.518873 41.547058 191.648746 121.095914 29.117733 29.117324 22.044252 22.043621 22.045628 15.959080 15.956733 15.954871 15.955800 15.954865 15.953106 15.953656 15.955740 18.392013 17.454867 17.459907 17.469696 2.258816 2.556157 2.228181 1.861709 2.198636 1.744838 2.165169 1.639518 1.721123 1.651934 1.894212 1.676733 1.593401 1.638160 1.628884 1.576033 1.541701 1.260067 1.737128 1.033634 1.465774 1.883844 2.176870 1.391054 1.988909 1.320117 1.533158 1.947700 1.483336 1.758621 2.065469 2.353353 1.666264 1.985887 2.456209 1.627860 1.791706 1.865336 2.148390 2.059452 2.108615 1.329615 2.235357 1.414151 2.122962 1.327738 1.939255 2.266654 1.247774 1.594124 1.634423 1.329995 1.609764 1.031007 1.560605 1.521442 1.615568 1.167787 1.214814 1.692288 1.227236 2.034716 1.308352 1.837314 1.562924 1.554340 1.381008 1.987220 2.517250 1.385138 1.738636 1.410466 2.649940 2.529705 2.321221 2.703491 2.927192 1.556498 2.235046 2.643439 2.629480 1.843727 2.417906 2.750547 1.890948 2.535089 2.726403 2.525430 2.464675 2.447378 2.223555 2.389098 2.173838 2.984658 2.325184 2.457912 2.718979 2.511868 2.565300 2.787577 2.641919 2.666328 2.785744 2.627792 2.676639 2.652895 3.093334 2.813771 2.941070 2.796302 2.902267 2.882681 2.837700 2.529304 2.844522 2.643522 2.966262 2.829210 2.632442 2.816135 2.847387 3.396706 3.873453 4.051817 5.122106 5.191608 13.840144 13.895195 13.872784 29.765445 57.406532 57.398756 57.411360 57.399908 57.400109 57.385171 57.405195 57.388324 80.073814 80.074911 80.069947 105.846098 105.843171 495.236877 1.017190532548D+03 PT517.200S 2018-01-11T01:14:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N C C C C C C C C H H H H H H H 0.294736 -0.228829 -0.209407 -0.426730 -0.375504 -0.072266 0.142902 0.314524 0.176437 -0.238455 -0.713255 -0.157084 0.142823 -0.734397 0.296345 0.330587 0.360490 0.348056 0.245918 0.246260 0.256848 0.00000 -14.01898 -10.06136 -10.03273 -9.98464 -9.98262 -9.95979 -9.94781 -9.93687 -9.91913 -7.72927 -5.75074 -5.74652 -5.74129 -1.00018 -0.96870 -0.91186 -0.90062 -0.86188 -0.76276 -0.73907 -0.70969 -0.65719 -0.63293 -0.62185 -0.57106 -0.54064 -0.51261 -0.49341 -0.47654 -0.44412 -0.44103 -0.42679 -0.40755 -0.40742 -0.38640 -0.37813 -0.37498 -0.37013 -0.35794 -0.34827 -0.33737 -0.33189 -0.26674 -0.25731 -0.25278 -0.25250 -0.24148 -0.22732 -0.20250 -0.09328 -0.07098 -0.04993 -0.01917 0.00077 0.02587 0.04411 0.06857 0.08052 0.09243 0.10127 0.12025 0.12580 0.13468 0.14321 0.14825 0.15137 0.16449 0.19078 0.19887 0.21562 0.21589 0.22890 0.23433 0.24458 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-0.08034 0.57581 -0.30636 -0.02035 0.67099 2.10387 -0.68480 0.11898 0.72716 -0.27080 -0.09029 0.03840 -0.07615 -0.02240 -0.04705 0.01432 0.00132 0.06639 -0.07244 -0.06713 -0.06501 0.00985 -0.01515 0.01138 0.01089 -0.13017 -0.00191 -0.00993 -0.00166 -0.00563 -0.02026 -0.00342 -0.00074 -0.01409 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97845 1.00714 1.09134 0.86096 1.79540 1.80555 1.79401 0.21057 0.20979 0.21088 0.66955 0.78898 0.64997 0.43244 0.84225 0.43211 1.13252 0.85918 0.97234 0.86782 1.30125 1.03040 1.04437 0.45139 0.38180 0.22272 1.13253 0.85918 0.97579 0.85129 1.03076 1.06421 1.28233 0.22704 0.38916 0.43094 1.15920 0.83105 0.83241 0.72783 0.98816 1.14442 0.98285 0.12731 0.46343 0.14521 1.15913 0.83116 0.83012 0.71180 0.98117 1.14931 1.00058 0.04324 0.44963 0.19045 1.15975 0.83031 0.88586 0.74115 0.94306 0.88465 1.10073 -0.05450 0.29328 0.28768 1.17424 0.81398 0.74724 0.45407 0.90359 0.84622 0.89386 -0.07381 0.24085 -0.15659 1.17436 0.81399 0.76403 0.34285 0.89189 0.84099 0.85777 -0.20417 0.21831 -0.03768 1.17453 0.81393 0.78828 0.25004 0.84560 0.75278 0.89098 0.08701 0.16378 0.07705 1.17438 0.81407 0.76134 0.51253 0.83947 0.76024 0.98498 0.05091 0.20037 0.14979 1.17440 0.81404 0.74550 0.75371 0.81230 0.81050 0.98027 0.09286 0.28656 0.21714 1.17458 0.81401 0.77315 0.51883 0.90099 0.78375 0.82607 0.00950 0.26304 0.08076 1.17445 0.81444 0.79238 0.13452 0.86946 0.79366 0.84422 0.06136 0.15547 0.21636 1.17417 0.81435 0.72510 0.71174 0.90040 0.93629 0.90483 0.18121 0.19559 0.17964 0.50570 0.19099 0.49645 0.18189 0.48097 0.15392 0.48630 0.16149 0.50494 0.25093 0.50484 0.25072 0.50477 0.24120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N C C C C C C C C H H H H H H H 0.252233 -0.263792 -0.243241 -0.401877 -0.346598 -0.071959 0.156351 0.337656 0.156024 -0.248091 -0.687293 -0.144687 0.143693 -0.723308 0.303313 0.321662 0.365107 0.352206 0.244130 0.244434 0.254037 0.00000 -1.20346029e+00 4.21671325e-02 1.31690301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0589 0.1072 3.3472 4.5357 -92.4132 -89.4766 -85.5454 -0.6847 -3.5401 0.3343 -3.2681 -0.3315 3.5996 -0.6847 -3.5401 0.3343 -74.5851 -1.4372 112.4552 27.2757 -11.0391 21.1930 35.2630 3.3626 26.2128 0.1707 -4354.6341 -125.3231 -930.0671 -184.5526 -347.6523 -132.9389 -45.6305 -37.1288 -33.4415 -695.9982 -770.2462 -182.2422 -24.4775 -38.7546 -32.1516 0 -1021.0043938 5.255E-9 3.806E-4 -2.4297759,-0.2464728,2.6762486,-0.5090331,-2.6319794,0.2485673 C01 [X(C8H7N3O2S1)] -1.2034603 0.0421671 1.316903 @ 0.000567570 0.000041028 -0.000224158 -0.000388863 -0.000017859 -0.000100931 -0.000828710 -0.000048285 -0.000201926 -0.000220020 -0.000067415 -0.000901388 0.000793449 0.000091781 0.000266465 -0.000750449 -0.000099580 -0.000725465 0.000147683 0.000032397 0.000085385 -0.000069275 0.000010446 -0.000224034 0.000554751 0.000017258 0.000440245 -0.000974852 -0.000095289 -0.000497394 0.000018640 -0.000045206 0.000145343 0.000473362 0.000134561 0.001333389 0.000777453 0.000067382 0.000612268 0.000094248 -0.000052386 -0.000447516 0.000059328 0.000017897 0.000125755 -0.000036059 -0.000017599 -0.000077859 0.000011859 0.000022417 0.000249981 -0.000075194 -0.000012471 -0.000092593 0.000016784 -0.000014462 0.000084641 -0.000001804 0.000043001 0.000069101 -0.000169902 -0.000007616 0.000080692 202.1694999999999 AuxInfo=1/0/N:14,10,11,12,7,8,9,13,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21SO1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;s2s4s7;s5s7;s1s8;s1s6;s3s4s5;s12;s10;s11;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000238867 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1694999999999 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,13,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21SO1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;s2s4s7;s5s7;s1s8;s1s6;s3s4s5;s12;s10;s11;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18250.inp" -scrdir="/scratch/" chk=000238867-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 000238867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 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 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| 0.001303 0.000375 0.036423 0.008856 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.074019e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.0738469647 162 376 162 54 54 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 0 202.1694999999999 AuxInfo=1/0/N:14,10,11,12,7,8,9,13,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21SO1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;s2s4s7;s5s7;s1s8;s1s6;s3s4s5;s12;s10;s11;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680656 0.000000 8.235779 4.677082 0.000000 6.225751 2.323559 2.355190 0.000000 6.389972 4.097923 2.348073 2.338791 0.000000 2.663515 4.411944 6.396346 4.909300 4.217416 0.000000 4.075627 2.451822 4.172981 2.436609 2.427981 2.475510 0.000000 2.635239 3.003326 5.639617 3.807381 3.762280 1.417204 1.467650 0.000000 4.833661 1.265710 3.696430 1.427926 2.836431 3.837143 1.474869 2.564201 0.000000 5.063681 3.654122 3.618566 2.722481 1.384833 2.834161 1.384907 2.473047 2.458945 0.000000 1.790770 2.911491 6.599807 4.485079 4.980230 2.367263 2.557519 1.391119 3.071626 3.785435 0.000000 1.848135 5.166556 7.678697 6.051784 5.532382 1.319141 3.630549 2.281549 4.845740 4.147829 2.517386 0.000000 6.977857 3.654168 1.259391 1.401403 1.410963 5.175211 2.913692 4.380616 2.548101 2.466503 5.356339 6.442961 0.000000 2.915686 6.661398 8.852887 7.414746 6.593682 2.510957 4.978219 3.730236 6.280314 5.241333 3.989488 1.499887 7.654918 0.000000 5.013570 4.580071 4.472159 3.813608 2.125045 2.456851 2.148752 2.685902 3.459292 1.092280 4.077002 3.742233 3.427288 4.588715 0.000000 2.536991 2.310163 6.599023 4.319645 5.318641 3.408548 2.942972 2.222134 2.908835 4.304817 1.086817 3.590046 5.412444 5.041987 4.809213 0.000000 6.890916 2.493659 2.564380 1.025455 3.265819 5.828253 3.358453 4.633146 2.087417 3.747923 5.108136 6.909369 2.066593 8.314887 4.839025 4.743551 0.000000 7.158441 5.118677 2.535187 3.255918 1.021759 4.793592 3.350549 4.574627 3.858050 2.102306 5.864211 6.107880 2.064249 7.008362 2.420235 6.280966 4.098512 0.000000 3.167131 7.172924 9.531146 8.042958 7.298718 3.238829 5.630239 4.345754 6.874332 5.951875 4.437258 2.164308 8.330045 1.105014 5.326777 5.432157 8.916467 7.723219 0.000000 3.179867 7.174573 9.515085 8.034464 7.280141 3.229886 5.620967 4.340875 6.869696 5.934530 4.440669 2.164234 8.315517 1.105163 5.304372 5.437100 8.910256 7.700713 1.782670 0.000000 3.842769 7.022662 8.605413 7.433782 6.278342 2.627957 5.040488 4.019727 6.451781 5.004483 4.604603 2.128718 7.469560 1.101589 4.174623 5.689241 8.393592 6.542786 1.793573 1.793199 0.000000 C8H7N3O2S 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 0 202.1694999999999 AuxInfo=1/0/N:14,10,11,12,7,8,9,13,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21SO1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;s2s4s7;s5s7;s1s8;s1s6;s3s4s5;s12;s10;s11;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5558045 0.3169070 0.2637199 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= 5253 NPrTT= 26879 LenC2= 4696 LenP2D= 15955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.36D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1020.64173199472 -1020.17933972051 0.462392274212 -1020.70353618540 -0.524196464898 -1020.97638932450 -0.272853139099 -1020.97812769354 -0.001738369036 -1021.00254894770 -0.024421254163 -1021.00402731297 -0.001478365271 -1021.00417042556 -0.000143112589 -1021.00422760930 -0.000057183740 -1021.00423361463 -0.000006005328 -1021.00437352704 -0.000139912413 -1021.00437337623 0.000000150811 -1021.00437371460 -0.000000338369 -1021.00437379571 -0.000000081104 -1021.00437382177 -0.000000026060 -1021.00437382637 -0.000000004603 -1021.00437382662 -0.000000000251 -1021.00437382668 -0.000000000061 -1021.00437382668 0.000000000000 -1021.00437383 19 1.017190644359e+03 -4.246567650967e+03 1.285298785817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 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= 8.84D-15 1.52D-09 XBig12= 5.28D+02 1.35D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 1.49D+02 2.31D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 1.00D+00 1.70D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 1.56D-03 6.54D-03. 56 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 5.52D-07 8.63D-05. 17 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 4.23D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 1.35D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.369 16.439 138.461 0.021 0.004 54.941 409.556 100.533 361.887 0.073 0.029 82.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.900S 2018-01-11T01:18:24.000+01:00 -88.12774 -18.76259 -18.75913 -14.08294 -14.06500 -14.01899 -10.06136 -10.03273 -9.98464 -9.98260 -9.95979 -9.94781 -9.93686 -9.91912 -7.72927 -5.75074 -5.74651 -5.74128 -1.00018 -0.96870 -0.91186 -0.90062 -0.86188 -0.76276 -0.73906 -0.70969 -0.65719 -0.63293 -0.62185 -0.57105 -0.54064 -0.51261 -0.49341 -0.47654 -0.44412 -0.44103 -0.42679 -0.40755 -0.40742 -0.38640 -0.37813 -0.37498 -0.37013 -0.35794 -0.34826 -0.33736 -0.33188 -0.26674 -0.25731 -0.25278 -0.25250 -0.24148 -0.22732 -0.20250 -0.09329 -0.07098 -0.04993 -0.01915 0.00077 0.02587 0.04413 0.06857 0.08052 0.09243 0.10128 0.12026 0.12580 0.13468 0.14322 0.14826 0.15138 0.16450 0.19078 0.19885 0.21560 0.21586 0.22891 0.23432 0.24456 0.25620 0.27725 0.27868 0.28947 0.29784 0.29977 0.32121 0.32503 0.32945 0.33220 0.35589 0.35652 0.37274 0.37960 0.40239 0.41356 0.41528 0.42329 0.46231 0.47533 0.48058 0.49082 0.50145 0.50470 0.51748 0.54772 0.55216 0.56707 0.59715 0.59979 0.60749 0.62224 0.65062 0.66514 0.69649 0.72359 0.74311 0.76051 0.77439 0.77688 0.80083 0.80604 0.81781 0.83174 0.87597 0.88019 0.89702 0.94592 0.94891 0.97097 0.98085 1.02052 1.04392 1.06190 1.09174 1.14133 1.16183 1.24595 1.24784 1.29425 1.34597 1.38392 1.43959 1.62974 1.69826 5.07749 5.10234 5.20087 7.39584 22.28433 22.36514 22.43299 22.53934 22.54575 22.61155 22.63818 22.70966 31.41507 31.45525 31.52679 41.51887 41.54707 191.64875 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 S O O N N N C C C C C C C C H H H H H H H 0.252081 -0.263836 -0.243244 -0.401898 -0.346560 -0.071969 0.156417 0.337376 0.156138 -0.248108 -0.687167 -0.144376 0.143657 -0.723317 0.303303 0.321605 0.365098 0.352205 0.244125 0.244427 0.254042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N N C C C C C C C C 0.252081 -0.263836 -0.243244 -0.036800 0.005645 -0.071969 0.156417 0.337376 0.156138 0.055195 -0.365561 -0.144376 0.143657 0.019276 0.00000 1.13106925e+00 -1.38024042e+00 6.76922159e-03 2.15368729e+02 1.64385410e+01 1.38460851e+02 2.08740404e-02 3.86982282e-03 5.49408230e+01 -11.9498 -1.1971 -0.0018 -0.0010 0.0014 1.9320 54.3314 62.9354 74.0610 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 54.2347 62.9348 74.0488 115.2371 154.4977 171.8155 238.1149 245.3212 287.6833 350.9051 355.3140 381.3285 417.4767 503.4559 521.6449 547.6465 558.3104 594.0105 609.4776 648.6037 674.8632 705.7602 748.8040 749.7490 786.6996 787.6527 817.4228 868.6506 931.9409 945.5329 958.5518 1036.0234 1048.2458 1113.6111 1150.0708 1175.9277 1206.8354 1288.1257 1314.9138 1363.1674 1387.8116 1393.4328 1450.6037 1456.0260 1457.2924 1508.4216 1546.3561 1608.6990 1639.8882 1682.3665 2990.7804 3071.8696 3114.6178 3185.8294 3254.7775 3523.8708 3561.7774 5.3458 5.2947 1.1409 5.8921 7.1311 8.6783 3.6561 5.6048 6.9111 7.3510 7.2909 8.7021 3.4197 4.9716 8.1790 7.4034 6.2028 7.1647 5.4170 1.4455 4.4831 2.1990 8.3536 2.6849 2.1689 5.4432 1.4883 7.3231 1.3679 3.0771 2.6716 1.4141 1.9926 2.4279 3.0737 1.9704 2.9438 3.2056 3.1747 1.8837 2.3852 1.2630 2.6539 1.0460 1.1290 7.8270 6.5061 6.5063 7.2303 5.5055 1.0368 1.0980 1.0991 1.0945 1.0961 1.0771 1.0786 0.0093 0.0124 0.0037 0.0461 0.1003 0.1509 0.1221 0.1987 0.3370 0.5333 0.5423 0.7455 0.3512 0.7425 1.3113 1.3082 1.1392 1.4895 1.1856 0.3583 1.2030 0.6453 2.7597 0.8892 0.7909 1.9897 0.5859 3.2556 0.7000 1.6209 1.4463 0.8943 1.2900 1.7740 2.3953 1.6053 2.5261 3.1338 3.2341 2.0623 2.7067 1.4448 3.2903 1.3065 1.4127 10.4928 9.1663 9.9206 11.4561 9.1809 5.4639 6.1046 6.2821 6.5453 6.8411 7.8800 8.0621 2.0719 0.0011 0.7895 1.5612 4.7675 5.8136 3.6453 5.8142 0.4374 0.3663 9.1453 13.7485 8.3869 0.4792 12.1788 6.9097 13.1627 35.1580 16.5892 65.1297 9.7416 0.0423 5.0096 82.9372 77.1907 25.2797 88.8111 3.5104 13.2661 10.8973 10.0443 2.6681 4.8134 21.2164 59.6775 84.1206 31.9661 4.7250 99.8767 8.1553 85.9590 6.4084 55.3808 19.6614 17.0481 22.8109 26.1471 58.7854 229.4829 889.7925 15.4856 12.0538 5.6327 0.8632 17.0490 63.4815 102.3093 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 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