Gaussian 09 GINC-KIMIK2021 CBGUSER 000192878 EM64L-G09RevD.01 18-Oct-2017 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 162.07919999999996 0 1 AuxInfo=1/0/N:12,8,7,11,10,6,9,5,4,3,1,2/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:23OO1O1O1NCCCC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s2s6;s3s5;s4s8;s10;s6;s7;s7;s8;s8;s5;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20622.inp" -scrdir="/scratch/" chk=000192878.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 000192878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 6 6 6 7 7 7 8 8 8 10 11 12 12 12 9 23 9 10 11 6 10 18 7 9 13 8 14 15 11 16 17 12 19 20 21 22 1.3829 0.9952 1.2028 1.2166 1.209 1.472 1.4067 1.0154 1.5385 1.5313 1.1392 1.5283 1.1157 1.1115 1.5133 1.1086 1.1159 1.4998 1.1025 1.1042 1.0985 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 6 6 10 5 5 5 7 7 9 6 6 6 8 8 14 7 7 7 11 11 16 1 1 2 3 3 5 4 4 8 10 10 10 20 20 21 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 10 18 18 7 9 13 9 13 13 8 14 15 14 15 15 11 16 17 16 17 17 2 6 6 5 12 12 8 19 19 20 21 22 21 22 22 112.4317 120.6805 116.587 122.729 113.1249 109.5632 108.4399 110.136 108.4185 106.9496 114.4464 109.4067 108.6655 109.5785 109.692 104.5855 112.2975 110.4272 110.5518 109.662 108.6485 104.9836 119.6912 111.2793 129.0247 120.2786 125.014 114.7074 123.4763 121.7703 114.7517 109.7166 112.5396 112.5744 106.816 106.8649 108.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 23 23 10 10 10 18 18 18 6 6 18 18 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 3 3 3 5 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 2 6 7 9 13 7 9 13 3 12 3 12 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 4 19 4 19 4 19 20 21 22 20 21 22 -2.215 178.5092 112.7808 -123.9197 -7.5204 -67.8833 55.4163 171.8155 -0.6591 179.4123 -179.9533 0.1181 56.5987 179.9947 -66.3757 -66.3841 57.0119 170.6415 176.9121 -59.6919 53.9377 -43.538 137.2719 81.5076 -97.6825 -160.8757 19.9341 160.4603 -76.802 38.9373 37.1567 159.8944 -84.3663 -77.1215 45.6162 161.3555 -7.8123 172.6492 -130.9807 49.4807 114.7927 -64.7459 0.9905 119.7718 -117.8744 -179.0848 -60.3035 62.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4168 LenP2D= 14380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.87D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00335 0.00353 0.00540 0.00604 0.00752 0.01137 0.01620 0.01917 0.03565 0.03649 0.03694 0.04271 0.04384 0.04751 0.04965 0.05115 0.05340 0.06272 0.07230 0.07507 0.08487 0.09752 0.12192 0.13130 0.14913 0.15729 0.15979 0.16024 0.16145 0.16344 0.17998 0.18638 0.21795 0.21905 0.22011 0.22677 0.24512 0.24866 0.25458 0.26609 0.28220 0.29495 0.30241 0.30517 0.31520 0.32018 0.32142 0.32190 0.32493 0.32808 0.33195 0.33543 0.33879 0.33982 0.35701 0.44110 0.45107 0.48493 0.48847 0.79669 0.98294 1.01913 RFO step: Lambda=-3.04184597D-06. 1 2 3 0.00246510 0.00000427 0.00000000 0.00000560 0.00000437 0.00000437 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.66411 1.88021 2.35578 2.39750 2.36889 2.77736 2.62532 1.93110 2.94935 2.88144 2.09450 2.90367 2.08685 2.08429 2.87186 2.10127 2.10117 2.88533 2.12116 2.07779 2.08951 2.08931 1.91232 2.10180 2.05939 2.11064 1.97778 1.95102 1.88603 1.91988 1.85030 1.87270 1.97927 1.89160 1.86997 1.92323 1.92537 1.87043 1.98950 1.93632 1.95350 1.87078 1.86559 1.83964 2.12811 1.96565 2.18893 2.11951 2.15609 2.00759 2.18199 2.10530 1.99589 1.89833 1.94250 1.93847 1.90050 1.89856 1.88470 -0.02739 -3.13703 1.38878 -2.71298 -0.65614 -1.91266 0.26877 2.32561 -0.04877 3.09057 -3.02577 0.11357 1.07077 -3.07099 -1.05792 -1.12734 1.01409 3.02716 3.13648 -1.00527 1.00779 -0.13820 3.03666 2.07499 -1.03333 -2.20301 0.97186 -3.04765 -0.93393 1.11560 1.11169 -3.05778 -1.00826 -0.95013 1.16359 -3.07008 0.02068 -3.11761 -2.12910 1.01579 2.18863 -0.94966 0.03272 2.12649 -2.05618 -3.10656 -1.01280 1.08772 -0.00036 0.00000 -0.00046 -0.00030 -0.00050 -0.00021 -0.00010 0.00000 0.00013 -0.00032 0.00016 0.00002 0.00001 0.00005 -0.00005 -0.00012 0.00001 -0.00002 -0.00022 -0.00006 -0.00010 -0.00005 -0.00007 -0.00007 -0.00007 0.00014 0.00013 0.00003 -0.00011 -0.00016 0.00004 0.00008 -0.00011 0.00010 0.00012 0.00002 -0.00004 -0.00008 -0.00007 -0.00005 0.00009 0.00011 0.00001 -0.00010 0.00001 0.00007 -0.00008 0.00007 -0.00014 0.00006 -0.00012 0.00001 0.00011 -0.00008 -0.00003 0.00006 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00008 -0.00001 0.00003 -0.00014 0.00006 -0.00015 0.00005 0.00001 0.00003 0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00001 0.00006 0.00001 0.00001 0.00006 -0.00004 -0.00006 0.00000 -0.00010 0.00005 0.00011 0.00001 0.00004 -0.00013 0.00007 -0.00010 0.00013 -0.00005 0.00013 0.00011 0.00015 -0.00008 -0.00010 -0.00006 0.00008 -0.00004 -0.00046 0.00003 -0.00028 -0.00038 -0.00009 -0.00005 0.00110 -0.00091 0.00005 0.00018 -0.00009 0.00007 -0.00013 -0.00008 0.00014 -0.00031 -0.00037 -0.00003 -0.00011 -0.00006 -0.00030 -0.00034 -0.00026 0.00059 0.00030 0.00104 -0.00117 -0.00131 -0.00043 0.00157 -0.00039 0.00044 0.00052 0.00038 -0.00047 -0.00050 -0.00005 -0.00052 0.00045 0.00084 0.00030 -0.00106 0.00008 -0.00031 0.00023 0.00007 -0.00062 0.00049 -0.00050 -0.00010 0.00058 -0.00054 0.00019 0.00051 -0.00003 -0.00011 -0.00004 0.00040 0.00016 0.00446 0.00377 0.00556 0.00444 0.00375 0.00555 -0.00355 0.00132 -0.00345 0.00142 -0.00029 0.00026 0.00017 -0.00086 -0.00030 -0.00039 -0.00183 -0.00127 -0.00136 0.00064 0.00040 0.00080 0.00055 0.00046 0.00022 -0.00505 -0.00438 -0.00576 -0.00563 -0.00496 -0.00634 -0.00497 -0.00430 -0.00568 -0.00002 -0.00232 0.00007 -0.00224 0.00076 -0.00155 0.00129 0.00102 0.00146 -0.00369 -0.00396 -0.00353 -0.00071 0.00005 -0.00012 -0.00041 -0.00030 -0.00021 -0.00012 0.00005 -0.00051 -0.00017 0.00044 -0.00007 0.00010 0.00011 -0.00008 -0.00025 -0.00006 0.00017 -0.00027 -0.00010 -0.00013 -0.00012 0.00001 -0.00004 -0.00015 0.00036 0.00020 -0.00077 0.00014 0.00052 0.00049 -0.00057 0.00014 0.00056 0.00036 -0.00008 -0.00037 -0.00062 -0.00002 -0.00012 0.00036 -0.00012 0.00041 -0.00055 -0.00006 0.00050 -0.00043 0.00000 0.00012 -0.00013 -0.00016 0.00017 0.00000 -0.00003 0.00005 -0.00035 0.00012 0.00000 0.00023 -0.00010 -0.00070 -0.00179 -0.00155 -0.00260 -0.00059 -0.00035 -0.00141 -0.00031 -0.00020 -0.00149 -0.00139 0.00227 0.00267 0.00241 0.00273 0.00312 0.00286 0.00287 0.00327 0.00301 0.00212 0.00148 0.00220 0.00157 0.00274 0.00210 0.00586 0.00560 0.00506 0.00510 0.00483 0.00430 0.00615 0.00588 0.00534 -0.00010 -0.00098 0.00017 -0.00072 0.00066 -0.00022 0.00413 0.00428 0.00437 0.00403 0.00418 0.00427 -0.00063 0.00001 -0.00057 -0.00037 -0.00058 -0.00059 -0.00021 0.00000 0.00059 -0.00108 0.00049 0.00011 0.00000 0.00018 -0.00021 -0.00033 0.00008 -0.00014 -0.00064 -0.00013 -0.00024 -0.00018 -0.00029 -0.00038 -0.00041 0.00095 0.00050 0.00027 -0.00102 -0.00079 0.00006 0.00101 -0.00025 0.00101 0.00088 0.00030 -0.00084 -0.00112 -0.00007 -0.00065 0.00082 0.00072 0.00071 -0.00161 0.00002 0.00020 -0.00020 0.00009 -0.00048 0.00039 -0.00065 0.00007 0.00058 -0.00057 0.00024 0.00016 0.00008 -0.00011 0.00019 0.00030 -0.00054 0.00266 0.00221 0.00296 0.00385 0.00339 0.00415 -0.00386 0.00111 -0.00495 0.00003 0.00198 0.00293 0.00257 0.00187 0.00282 0.00247 0.00105 0.00200 0.00165 0.00275 0.00187 0.00300 0.00212 0.00321 0.00233 0.00082 0.00122 -0.00070 -0.00053 -0.00013 -0.00205 0.00118 0.00158 -0.00033 -0.00011 -0.00330 0.00023 -0.00295 0.00142 -0.00177 0.00542 0.00531 0.00583 0.00034 0.00022 0.00074 2.66348 1.88022 2.35520 2.39713 2.36831 2.77677 2.62511 1.93110 2.94993 2.88035 2.09500 2.90377 2.08685 2.08447 2.87165 2.10094 2.10124 2.88519 2.12052 2.07766 2.08927 2.08914 1.91203 2.10142 2.05898 2.11159 1.97827 1.95129 1.88501 1.91909 1.85036 1.87371 1.97902 1.89261 1.87086 1.92353 1.92453 1.86931 1.98943 1.93568 1.95432 1.87150 1.86630 1.83803 2.12814 1.96585 2.18873 2.11960 2.15561 2.00798 2.18133 2.10537 1.99648 1.89776 1.94274 1.93863 1.90058 1.89845 1.88489 -0.02708 -3.13756 1.39144 -2.71077 -0.65317 -1.90881 0.27216 2.32976 -0.05262 3.09169 -3.03072 0.11359 1.07274 -3.06806 -1.05535 -1.12547 1.01691 3.02962 3.13753 -1.00327 1.00944 -0.13545 3.03854 2.07799 -1.03121 -2.19980 0.97419 -3.04683 -0.93271 1.11490 1.11115 -3.05791 -1.01030 -0.94895 1.16517 -3.07041 0.02057 -3.12092 -2.12887 1.01283 2.19005 -0.95144 0.03815 2.13180 -2.05035 -3.10622 -1.01258 1.08846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000117 0.007833 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.618061e-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 5 5 5 6 6 6 7 7 7 8 8 8 10 11 12 12 12 9 23 9 10 11 6 10 18 7 9 13 8 14 15 11 16 17 12 19 20 21 22 1.4098 0.995 1.2466 1.2687 1.2536 1.4697 1.3893 1.0219 1.5607 1.5248 1.1084 1.5366 1.1043 1.103 1.5197 1.1119 1.1119 1.5269 1.1225 1.0995 1.1057 1.1056 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 6 6 10 5 5 5 7 7 9 6 6 6 8 8 14 7 7 7 11 11 16 1 1 2 3 3 5 4 4 8 10 10 10 20 20 21 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 10 18 18 7 9 13 9 13 13 8 14 15 14 15 15 11 16 17 16 17 17 2 6 6 5 12 12 8 19 19 20 21 22 21 22 22 109.5677 120.4243 117.9942 120.931 113.3182 111.785 108.0613 110.0011 106.0146 107.2978 113.4039 108.3809 107.1416 110.193 110.3155 107.168 113.9901 110.943 111.9271 107.1877 106.8906 105.4036 121.9319 112.6236 125.4164 121.4388 123.5347 115.0264 125.0185 120.6249 114.3562 108.7666 111.297 111.0662 108.8905 108.7796 107.9853 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 23 23 10 10 10 18 18 18 6 6 18 18 5 5 5 9 9 9 13 13 13 5 5 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 3 3 3 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 2 6 7 9 13 7 9 13 3 12 3 12 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 4 19 4 19 4 19 20 21 22 20 21 -1.5691 -179.7384 79.5713 -155.4424 -37.5938 -109.5872 15.3992 133.2477 -2.7941 177.0768 -173.364 6.5068 61.3503 -175.9545 -60.6144 -64.5921 58.1031 173.4432 179.7071 -57.5978 57.7424 -7.9184 173.988 118.8884 -59.2052 -126.2231 55.6833 -174.6173 -53.51 63.919 63.6949 -175.1978 -57.7688 -54.4387 66.6686 -175.9024 1.1849 -178.6261 -121.9886 58.2004 125.3993 -54.4117 1.875 121.8389 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0.000000 6.013460 5.412212 5.378614 0.000000 2.619793 3.667635 2.319118 5.082263 0.000000 2.442603 2.466209 2.801953 4.435083 1.469717 0.000000 3.528899 3.064584 3.299039 2.888637 2.532173 1.560726 0.000000 3.648371 3.667710 4.334501 2.463204 3.092437 2.588822 1.536555 0.000000 1.409787 1.246624 4.241125 5.171073 2.479606 1.524791 2.527609 3.091560 0.000000 3.957339 4.854629 1.268703 5.520934 1.389261 2.481545 3.264594 3.978943 3.745421 0.000000 5.137131 4.884997 5.261924 1.253561 4.464002 3.954280 2.563081 1.519720 4.515124 5.113365 0.000000 4.709956 6.082225 2.466004 6.629007 2.460895 3.840265 4.625622 5.026015 4.887305 1.526851 6.110533 0.000000 3.191360 2.753111 2.522462 4.946643 2.097288 1.108364 2.149142 3.501820 2.135059 2.622911 4.707428 4.081724 0.000000 3.972134 2.793644 4.050153 2.913980 3.456201 2.177691 1.104311 2.179895 2.733437 4.195502 2.855867 5.628155 2.437563 0.000000 4.406788 4.048399 2.717196 2.778067 2.761408 2.160347 1.102956 2.180439 3.458273 3.000276 2.786663 4.361089 2.418732 1.776250 0.000000 3.613854 4.271597 4.132300 3.151299 2.738908 2.807758 2.195184 1.111943 3.424000 3.538812 2.131824 4.309590 3.805907 3.107711 2.581803 0.000000 3.227134 3.208732 5.142605 3.164769 3.530891 2.903455 2.207551 1.111889 2.817043 4.658262 2.127851 5.658560 3.878519 2.537805 3.116552 1.769042 0.000000 2.155807 3.831265 3.234525 5.632905 1.021892 2.148081 3.213385 3.392677 2.584963 2.105647 4.826073 2.613124 2.912967 4.120831 3.615664 2.859893 3.596626 0.000000 5.605385 5.580117 6.163839 2.065171 5.169013 4.813584 3.561587 2.230805 5.203048 5.871024 1.122469 6.691472 5.670850 3.882623 3.843558 2.524088 2.495502 5.353034 0.000000 5.737309 6.943552 2.581747 7.141771 3.373476 4.624987 5.306441 5.821256 5.795257 2.149512 6.772862 1.099518 4.679432 6.269352 4.847166 5.144689 6.557341 3.674430 7.396509 0.000000 4.511417 6.115523 3.200404 7.442801 2.757479 4.147867 5.203015 5.602329 4.918666 2.186381 6.829918 1.105720 4.370438 6.156414 5.116925 4.896021 6.065323 2.612645 7.377048 1.794098 0.000000 4.872302 6.404774 3.176835 6.404031 2.784337 4.194147 4.744381 4.805679 5.179349 2.183400 5.778820 1.105616 4.669692 5.821720 4.511101 3.913132 5.437219 2.728833 6.200519 1.792771 1.788841 0.000000 0.994963 2.405547 5.754418 6.634246 3.612696 3.305407 4.288024 4.312411 1.979148 4.939786 5.730246 5.648620 3.967369 4.561280 5.246167 4.370456 3.676919 3.109246 6.112266 6.681129 5.360703 5.794405 0.000000 0.8902555 0.6554198 0.4486581 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4168 LenP2D= 14400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.75D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.883777818108 -627.714076619310 0.169701198797 -628.104883881105 -0.390807261795 -628.117299707034 -0.012415825929 -628.211221130079 -0.093921423045 -628.221975611656 -0.010754481577 -628.223309204079 -0.001333592423 -628.223381851689 -0.000072647610 -628.223387297908 -0.000005446219 -628.223410219788 -0.000022921880 -628.223410068659 0.000000151129 -628.223410439154 -0.000000370495 -628.223410511733 -0.000000072578 -628.223410527107 -0.000000015374 -628.223410528577 -0.000000001470 -628.223410528659 -0.000000000082 -628.223410528659 0.000000000001 -628.223410529 17 6.260218038986e+02 -2.902515044549e+03 9.327889853848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64839242e-01 6.95488767e-03 2.57327531e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000276623 0.003144491 0.031870167 0.004718601 -0.046988783 -0.053664081 -0.016986382 0.009938630 -0.068865570 0.039334124 0.002963937 -0.057766471 0.000063652 0.003107218 -0.007975703 -0.010262522 -0.003115981 -0.015076231 0.007095868 0.003964667 -0.013178273 -0.005659911 -0.001887446 0.005528378 -0.006283373 0.038004021 0.024884624 0.025948156 -0.014754352 0.055881058 -0.036815431 -0.002390102 0.046600295 -0.016822110 0.008451833 0.006333649 0.004414357 -0.000568838 0.020851150 -0.003356637 0.000696340 0.004273886 -0.001547033 -0.003417937 0.001611032 0.002650319 0.000882462 0.002134225 0.003458230 0.003723142 -0.000283425 -0.003086455 -0.000500322 0.005550799 0.005666701 0.001584009 0.011382433 0.002440567 -0.001175014 -0.001518014 0.001127939 -0.004391704 0.002701418 0.004408789 0.001925877 0.002853125 -0.000230826 0.000803851 -0.004128472 0.068865570 0.020055960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.240028051629 -628.240247405219 -0.000219353590 -628.240243444831 0.000003960388 -628.240249081361 -0.000005636530 -628.240387585736 -0.000138504375 -628.240387528748 0.000000056988 -628.240387765896 -0.000000237148 -628.240387853379 -0.000000087483 -628.240387879845 -0.000000026466 -628.240387880692 -0.000000000847 -628.240387880895 -0.000000000203 -628.240387880912 -0.000000000016 -628.240387880905 0.000000000007 -628.240387881 13 6.253999235384e+02 -2.890621839054e+03 9.272172954303e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.840531 -18.792447 -18.774740 -18.739382 -14.036213 -10.063782 -10.010191 -9.997837 -9.976137 -9.923917 -9.914609 -9.909456 -1.043632 -0.965981 -0.964457 -0.953564 -0.859066 -0.746708 -0.702014 -0.665368 -0.622366 -0.567726 -0.544694 -0.507812 -0.503216 -0.458717 -0.438156 -0.432864 -0.428132 -0.419500 -0.405496 -0.400945 -0.382687 -0.370701 -0.364536 -0.355811 -0.346884 -0.338883 -0.328598 -0.317897 -0.312338 -0.302923 -0.261163 -0.228054 -0.213149 -0.208816 -0.083315 -0.075423 -0.031418 0.007655 0.057645 0.077525 0.087895 0.097501 0.101492 0.116112 0.118201 0.131958 0.139103 0.145482 0.159136 0.165214 0.170154 0.182022 0.191916 0.195233 0.204952 0.227903 0.234723 0.237017 0.249888 0.272036 0.281179 0.285273 0.304879 0.306694 0.311725 0.329724 0.352683 0.364171 0.376925 0.386200 0.401768 0.408605 0.436770 0.452502 0.454135 0.458482 0.495518 0.505384 0.541818 0.545019 0.577501 0.589656 0.612172 0.634968 0.636381 0.649858 0.710883 0.716056 0.728495 0.754216 0.767868 0.793559 0.819079 0.822002 0.835135 0.855146 0.870743 0.878395 0.909245 0.943627 0.972100 1.016512 1.032216 1.040684 1.057883 1.089711 1.095843 1.135598 1.161359 1.181230 1.223277 1.267084 1.357945 1.439784 1.596610 1.609748 1.667386 1.689271 22.351962 22.401917 22.434745 22.554842 22.603586 22.605388 22.648607 31.472077 41.429149 41.483828 41.514661 41.546634 29.116304 29.116794 29.117568 29.117750 22.045456 15.956803 15.959010 15.956961 15.958010 15.955736 15.957139 15.955044 2.507810 2.682520 2.850426 2.439879 2.098811 1.546453 1.559152 1.551733 1.623292 1.679895 1.733285 1.527678 1.518235 1.173509 2.386628 1.164532 1.505648 1.501011 1.153816 1.572706 1.944796 2.022322 1.555242 1.490790 1.981572 1.802561 1.476434 1.611691 1.463455 2.314286 2.423740 2.025848 2.235044 2.362583 2.062391 2.257537 2.125953 1.599848 1.317133 1.345669 1.245453 1.301677 1.415760 1.578239 2.050776 1.330970 1.731215 1.271844 1.085413 1.351656 1.327676 1.366915 1.326021 1.518005 1.387551 2.039707 1.820634 1.546604 1.318416 1.289522 1.869332 1.356922 1.658230 1.606222 1.703769 2.298400 1.507389 1.703201 1.950496 2.177082 1.772006 2.186355 1.917795 2.343769 2.540335 2.810526 3.346075 3.289778 2.291883 2.108576 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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 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|22 H 1S|2S|23 H 1S|2S 1.13235 0.85941 0.95122 0.88541 1.24122 1.09555 1.11177 0.48564 0.33505 0.35111 1.13255 0.85912 0.97967 0.85207 1.03252 1.17369 1.16574 0.32043 0.32194 0.37098 1.13252 0.85920 0.97280 0.86381 1.18809 1.14690 1.04088 0.42127 0.39340 0.25119 1.13258 0.85913 0.98275 0.86415 1.19250 1.02196 1.13897 0.39272 0.32562 0.27535 1.15916 0.83118 0.82254 0.71731 1.05561 1.05083 1.00964 0.29968 0.24084 0.21426 1.17432 0.81409 0.73243 0.61373 0.86571 0.83391 0.91288 0.04164 0.02854 0.12262 1.17427 0.81423 0.72542 0.63530 0.85080 0.92856 0.88723 0.06783 0.21223 0.09304 1.17425 0.81419 0.72849 0.62868 0.88571 0.90072 0.90147 0.09319 0.15703 0.15313 1.17470 0.81385 0.80881 0.27357 0.75069 0.90505 0.76084 0.14496 0.13372 0.10284 1.17459 0.81423 0.79534 0.23671 0.81354 0.79651 0.85796 0.11296 0.10888 0.05509 1.17471 0.81401 0.79927 0.47717 0.83901 0.72828 0.88678 0.13389 0.13198 0.07659 1.17419 0.81431 0.72470 0.72071 0.89993 0.93168 0.90767 0.18511 0.22474 0.20230 0.50236 0.19008 0.50899 0.23864 0.50718 0.21437 0.50283 0.25560 0.50553 0.25601 0.48683 0.16623 0.51066 0.31962 0.50489 0.22895 0.50540 0.26147 0.50515 0.26024 0.46865 0.13853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C H H H H H H H H H H H -0.448731 -0.208714 -0.270062 -0.185735 -0.401031 -0.139875 -0.388906 -0.436870 0.130974 0.234197 -0.061694 -0.785334 0.307552 0.252373 0.278450 0.241569 0.238454 0.346937 0.169729 0.266154 0.233124 0.234610 0.392828 0.00000 -7.84326674e-01 -1.17012860e+00 2.41452874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9936 -2.9742 6.1371 7.1052 -75.8794 -75.7936 -70.1638 -1.2591 0.9385 1.5023 -1.9338 -1.8480 3.7817 -1.2591 0.9385 1.5023 -41.0213 -36.8273 -5.2738 -25.7996 -25.0902 32.4817 6.1140 -9.7190 36.3789 -4.4203 -1790.8557 -1074.5758 -336.7895 -96.5633 65.6473 24.3062 -82.6351 24.0993 -1.1120 -544.5723 -343.1623 -236.6797 52.3983 19.2063 22.9845 0 -628.2403879 4.552E-9 1.921E-4 -1.4377084,-1.373928,2.8116364,-0.9360746,0.6977476,1.1169326 C01 [X(C7H11N1O4)] -0.7843267 -1.1701286 2.4145287 @ 0.000088852 0.000084380 -0.000305504 -0.000284312 0.000306117 0.000201117 0.000133202 0.000159370 0.000418050 -0.000270091 -0.000166247 0.000409635 -0.000052061 0.000113892 -0.000115227 -0.000084005 -0.000301258 0.000364155 -0.000067072 -0.000222624 0.000018880 0.000061056 0.000284275 -0.000107252 0.000186798 -0.000044064 0.000153373 -0.000303444 -0.000499528 -0.000563294 0.000468575 -0.000085143 -0.000224582 0.000041048 0.000109432 0.000145467 -0.000165659 0.000075403 -0.000099438 0.000048562 0.000141887 -0.000062945 0.000143768 0.000078917 -0.000042914 0.000014158 -0.000205450 -0.000053600 -0.000070833 0.000024677 0.000142180 0.000161339 -0.000005674 0.000030756 -0.000165484 0.000129036 -0.000173926 0.000051675 -0.000054984 -0.000021152 0.000088157 0.000046076 -0.000027079 -0.000041630 0.000038173 -0.000055183 0.000017398 -0.000006665 -0.000031518 162.07919999999996 AuxInfo=1/0/N:12,8,7,11,10,6,9,5,4,3,1,2/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:23OO1O1O1NCCCC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s2s6;s3s5;s4s8;s10;s6;s7;s7;s8;s8;s5;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000192878 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:12,8,7,11,10,6,9,5,4,3,1,2/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:23OO1O1O1NCCCC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s2s6;s3s5;s4s8;s10;s6;s7;s7;s8;s8;s5;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21352.inp" -scrdir="/scratch/" chk=000192878-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 000192878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000552 0.000207 0.087518 0.020281 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.022514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.7642370258 142 332 142 46 46 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,8,7,11,10,6,9,5,4,3,1,2/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:23OO1O1O1NCCCC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s2s6;s3s5;s4s8;s10;s6;s7;s7;s8;s8;s5;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323933 0.000000 4.795649 5.158650 0.000000 6.013460 5.412212 5.378615 0.000000 2.619793 3.667634 2.319118 5.082264 0.000000 2.442603 2.466209 2.801953 4.435083 1.469716 0.000000 3.528899 3.064584 3.299039 2.888638 2.532172 1.560726 0.000000 3.648371 3.667710 4.334501 2.463204 3.092438 2.588822 1.536555 0.000000 1.409787 1.246624 4.241125 5.171073 2.479606 1.524791 2.527609 3.091560 0.000000 3.957339 4.854629 1.268702 5.520935 1.389262 2.481545 3.264593 3.978944 3.745421 0.000000 5.137131 4.884997 5.261925 1.253561 4.464003 3.954280 2.563081 1.519720 4.515124 5.113366 0.000000 4.709955 6.082224 2.466004 6.629008 2.460895 3.840265 4.625622 5.026015 4.887305 1.526852 6.110533 0.000000 3.191359 2.753111 2.522463 4.946644 2.097288 1.108364 2.149142 3.501820 2.135059 2.622911 4.707428 4.081724 0.000000 3.972134 2.793644 4.050153 2.913980 3.456201 2.177691 1.104311 2.179895 2.733437 4.195502 2.855867 5.628155 2.437563 0.000000 4.406788 4.048398 2.717196 2.778068 2.761407 2.160346 1.102956 2.180440 3.458273 3.000276 2.786663 4.361089 2.418732 1.776250 0.000000 3.613853 4.271597 4.132300 3.151299 2.738909 2.807757 2.195183 1.111942 3.424000 3.538812 2.131824 4.309591 3.805907 3.107710 2.581803 0.000000 3.227135 3.208732 5.142606 3.164770 3.530891 2.903455 2.207551 1.111889 2.817044 4.658263 2.127851 5.658561 3.878520 2.537806 3.116553 1.769041 0.000000 2.155806 3.831265 3.234525 5.632905 1.021892 2.148080 3.213385 3.392677 2.584962 2.105648 4.826072 2.613124 2.912967 4.120831 3.615664 2.859893 3.596626 0.000000 5.605385 5.580116 6.163840 2.065172 5.169013 4.813584 3.561587 2.230805 5.203048 5.871024 1.122469 6.691472 5.670851 3.882623 3.843558 2.524088 2.495501 5.353034 0.000000 5.737308 6.943552 2.581746 7.141772 3.373477 4.624987 5.306441 5.821257 5.795257 2.149512 6.772862 1.099519 4.679432 6.269352 4.847166 5.144690 6.557342 3.674430 7.396510 0.000000 4.511417 6.115523 3.200403 7.442801 2.757479 4.147867 5.203015 5.602329 4.918665 2.186381 6.829918 1.105719 4.370438 6.156414 5.116924 4.896021 6.065323 2.612646 7.377048 1.794098 0.000000 4.872301 6.404774 3.176835 6.404031 2.784337 4.194147 4.744381 4.805678 5.179349 2.183400 5.778820 1.105617 4.669692 5.821720 4.511101 3.913133 5.437219 2.728833 6.200519 1.792772 1.788842 0.000000 0.994964 2.405546 5.754418 6.634246 3.612696 3.305408 4.288024 4.312412 1.979148 4.939786 5.730246 5.648620 3.967369 4.561280 5.246167 4.370456 3.676919 3.109246 6.112266 6.681130 5.360704 5.794406 0.000000 C7H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,8,7,11,10,6,9,5,4,3,1,2/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:23OO1O1O1NCCCC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s2s6;s3s5;s4s8;s10;s6;s7;s7;s8;s8;s5;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8902557 0.6554197 0.4486580 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= 4465 NPrTT= 22863 LenC2= 4168 LenP2D= 14400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.75D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.887432960136 -627.584751254226 0.302681705910 -628.104695200954 -0.519943946728 -628.155304150537 -0.050608949584 -628.226822143905 -0.071517993367 -628.238570378811 -0.011748234906 -628.240156378690 -0.001585999879 -628.240224476044 -0.000068097354 -628.240244432414 -0.000019956371 -628.240247780117 -0.000003347703 -628.240368199255 -0.000120419138 -628.240368351739 -0.000000152484 -628.240368378442 -0.000000026703 -628.240368517807 -0.000000139366 -628.240368543775 -0.000000025967 -628.240368544146 -0.000000000372 -628.240368544294 -0.000000000148 -628.240368544321 -0.000000000028 -628.240368544317 0.000000000005 -628.240368544 19 6.253999980885e+02 -2.890621944851e+03 9.272173411922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.08D+02 4.41D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 4.08D+01 2.19D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 1.57D-01 5.22D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 1.05D-04 1.03D-03. 43 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 1.37D-08 1.52D-05. 4 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 1.67D-12 2.01D-07. 1 vectors produced by pass 6 Test12= 6.13D-15 1.39D-09 XBig12= 4.35D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.748 -5.086 94.494 7.390 7.502 86.794 140.160 -11.419 156.536 26.579 30.794 177.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.300S 2017-10-18T14:50:38.000+02:00 -18.84054 -18.79244 -18.77474 -18.73938 -14.03621 -10.06378 -10.01019 -9.99784 -9.97613 -9.92392 -9.91461 -9.90946 -1.04363 -0.96598 -0.96446 -0.95356 -0.85906 -0.74671 -0.70201 -0.66537 -0.62237 -0.56773 -0.54469 -0.50781 -0.50321 -0.45871 -0.43816 -0.43286 -0.42813 -0.41950 -0.40550 -0.40094 -0.38269 -0.37070 -0.36454 -0.35581 -0.34688 -0.33888 -0.32860 -0.31790 -0.31234 -0.30292 -0.26116 -0.22805 -0.21315 -0.20882 -0.08332 -0.07542 -0.03141 0.00765 0.05765 0.07752 0.08790 0.09750 0.10149 0.11612 0.11820 0.13196 0.13910 0.14548 0.15914 0.16521 0.17015 0.18201 0.19192 0.19523 0.20495 0.22790 0.23472 0.23703 0.24989 0.27203 0.28118 0.28526 0.30489 0.30668 0.31172 0.32973 0.35267 0.36417 0.37693 0.38620 0.40177 0.40862 0.43680 0.45250 0.45413 0.45849 0.49552 0.50539 0.54182 0.54502 0.57750 0.58966 0.61217 0.63497 0.63639 0.64986 0.71090 0.71606 0.72849 0.75421 0.76788 0.79356 0.81908 0.82200 0.83515 0.85515 0.87074 0.87839 0.90925 0.94363 0.97210 1.01651 1.03221 1.04068 1.05788 1.08971 1.09584 1.13560 1.16136 1.18122 1.22328 1.26708 1.35794 1.43980 1.59661 1.60975 1.66739 1.68926 22.35196 22.40192 22.43474 22.55484 22.60359 22.60538 22.64860 31.47208 41.42914 41.48383 41.51466 41.54663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C H H H H H H H H H H H -0.448731 -0.208734 -0.270070 -0.185744 -0.401046 -0.139752 -0.388876 -0.436986 0.130975 0.234209 -0.061661 -0.785348 0.307506 0.252368 0.278462 0.241581 0.238478 0.346933 0.169723 0.266150 0.233124 0.234612 0.392826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.055905 -0.208734 -0.270070 -0.185744 -0.054112 0.167754 0.141954 0.043074 0.130975 0.234209 0.108062 -0.051462 0.00000 8.73035513e-01 1.23430292e+00 2.35133629e+00 9.57476780e+01 -5.08570596e+00 9.44941385e+01 7.39017717e+00 7.50212176e+00 8.67937739e+01 -93.7267 -3.8171 0.0006 0.0009 0.0012 4.7857 11.9682 31.5665 42.5009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -93.7220 31.5394 42.4947 51.8555 79.3832 94.1091 126.8063 164.8603 178.0333 199.1170 241.6308 313.9005 348.5642 447.3355 516.6102 527.4858 572.6606 602.3987 615.4815 628.2224 664.6346 672.7226 740.6723 795.9864 847.8175 895.9966 940.1752 948.4752 982.2024 1033.2421 1034.5468 1079.8562 1099.8167 1139.9336 1182.2012 1224.2392 1238.2903 1273.0612 1289.6962 1303.8622 1328.9246 1360.0977 1377.1804 1381.3021 1427.0635 1442.4733 1464.9589 1466.7790 1475.5384 1619.6650 1645.6198 1674.6879 2853.4756 2951.2386 2989.7481 2994.1929 3001.7091 3032.4396 3075.0856 3097.0245 3134.7148 3525.0802 3548.1124 1.0382 7.6325 8.5118 4.9895 3.6741 4.2252 4.6672 1.7819 5.5806 3.7911 4.6303 4.0035 4.4029 3.6550 4.0593 3.0192 1.9007 1.5571 2.4214 2.4840 1.9734 1.4706 4.6381 3.0877 1.7572 2.7547 3.7245 2.3940 1.8114 1.9323 1.6841 2.3970 2.1500 3.3280 1.3805 1.3531 1.6331 1.2622 1.7004 1.6474 1.6448 1.4083 1.2528 1.2616 1.1203 1.2549 1.0878 1.0500 1.6305 6.4265 7.4755 9.1716 1.0842 1.0611 1.0381 1.0968 1.0813 1.0617 1.0982 1.1032 1.0983 1.0644 1.0782 0.0054 0.0045 0.0091 0.0079 0.0136 0.0220 0.0442 0.0285 0.1042 0.0886 0.1593 0.2324 0.3152 0.4309 0.6383 0.4949 0.3673 0.3329 0.5404 0.5776 0.5136 0.3921 1.4991 1.1526 0.7442 1.3030 1.9397 1.2689 1.0296 1.2154 1.0620 1.6469 1.5323 2.5480 1.1367 1.1948 1.4754 1.2052 1.6664 1.6501 1.7115 1.5349 1.3999 1.4183 1.3442 1.5384 1.3755 1.3310 2.0916 9.9329 11.9275 15.1552 5.2013 5.4451 5.4670 5.7934 5.7405 5.7524 6.1185 6.2342 6.3586 7.7926 7.9970 0.0330 2.6917 6.4612 1.7097 8.0448 0.3874 4.7747 2.0823 20.7074 2.9965 1.2456 0.4012 2.1420 9.3488 31.5164 73.9974 26.5208 75.2703 12.6411 89.6228 47.3877 25.0038 9.1399 9.8881 9.3596 4.5209 16.7277 35.4827 27.5474 109.6225 11.8295 50.7222 45.8784 18.2592 9.1678 7.6973 33.9307 3.6186 22.7457 50.7606 14.7476 6.1617 47.6677 3.9821 28.6075 162.4833 25.7526 17.2999 205.1843 141.4798 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