Gaussian 09 GINC-KIMIK2030 CBGUSER 000093731 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19885.inp" -scrdir="/scratch/" chk=000093731.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 4 6 4 7 8 5 9 8 10 11 12 13 14 15 16 17 1.4313 1.4211 1.4354 1.4215 1.1604 1.5349 1.0978 1.4728 1.0946 1.0971 1.0932 1.0944 1.0939 1.0934 1.0938 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 5 4 4 4 8 8 10 1 1 1 12 12 13 2 2 2 15 15 16 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 2 5 9 5 9 9 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 113.1812 112.3721 111.693 110.7059 109.2708 107.8045 108.1359 109.1601 112.1305 111.4805 108.7595 109.4905 108.0613 106.7101 111.082 111.4047 107.8177 110.737 107.4225 108.2046 108.2227 110.7864 110.6368 108.3319 108.5298 110.2505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 3 3 8 8 5 5 15 15 -1 -2 180.0583 estimate D2E/DX2|estimate D2E/DX2 180.0392 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 6 4 4 4 7 7 7 4 4 4 1 1 1 2 2 2 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 2 5 9 12 13 14 1 5 9 15 16 17 8 10 11 8 10 11 8 10 11 179.8145 -60.0422 60.213 77.9473 -46.0191 -164.6033 -61.1936 176.9752 59.0752 -176.4494 64.9205 -57.6656 -58.9627 64.206 -178.4081 63.478 -173.3533 -55.9673 -179.284 -56.1152 61.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2159 LenP2D= 7969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.43D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00391 0.01063 0.01233 0.01398 0.05134 0.05779 0.06019 0.06572 0.07119 0.08204 0.09573 0.09917 0.10143 0.10628 0.10733 0.13505 0.15883 0.15909 0.16002 0.16009 0.16075 0.16205 0.16423 0.19286 0.20440 0.22458 0.23354 0.25419 0.29447 0.33226 0.33796 0.34101 0.34213 0.34310 0.34354 0.34404 0.34437 0.34550 0.35485 0.35834 0.40977 0.42445 0.42517 1.23176 RFO step: Lambda=-7.48261273D-08. 1 2 0.00107902 0.00000099 0.00000095 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.76674 2.76842 2.69828 2.78249 2.25250 2.92396 2.11979 2.78056 2.09004 2.08892 2.09630 2.09926 2.07963 2.07848 2.08421 2.09825 1.98962 1.98841 1.89823 1.96256 1.89325 1.86063 1.94385 1.90597 1.97655 1.90761 1.89232 1.90061 1.90444 1.87995 1.95445 1.94728 1.84635 1.90483 1.89882 1.91057 1.83885 1.92968 1.93440 1.92841 1.91617 1.91527 3.16754 3.13167 2.79267 -1.43396 0.67582 1.20003 -0.94094 -3.01719 -1.05243 3.11066 1.03313 -3.08061 1.11884 -1.00897 -0.97834 1.14389 -3.09455 1.10034 -3.06062 -1.01587 -3.08079 -0.95857 1.08618 0.00001 0.00003 0.00004 -0.00002 0.00012 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00003 -0.00015 0.00013 0.00003 0.00003 0.00007 0.00006 -0.00003 0.00006 0.00008 -0.00002 0.00000 0.00004 0.00006 0.00022 0.00010 0.00001 0.00017 0.00002 0.00000 -0.00016 -0.00004 0.00011 -0.00014 0.00008 -0.00010 0.00002 0.00002 0.00011 0.00009 0.00002 -0.00023 0.00003 -0.00003 0.00002 0.00011 0.00009 -0.00001 -0.00005 -0.00015 0.00059 0.00031 -0.00085 -0.00073 -0.00067 -0.00011 0.00004 0.00001 -0.00001 -0.00023 -0.00008 -0.00067 -0.00072 -0.00067 -0.00007 -0.00022 -0.00023 0.00004 -0.00011 -0.00012 -0.00017 -0.00033 -0.00033 -0.00009 -0.00003 0.00010 -0.00013 0.00003 -0.00006 0.00004 -0.00008 0.00003 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00004 0.00006 0.00020 0.00017 -0.00001 -0.00002 -0.00004 0.00014 -0.00024 0.00010 0.00002 -0.00015 -0.00003 0.00000 0.00007 -0.00004 -0.00002 0.00010 -0.00010 0.00007 -0.00001 0.00003 0.00007 0.00001 -0.00003 -0.00002 -0.00006 -0.00035 -0.00026 -0.00005 0.00000 -0.00032 0.00042 0.00059 0.00055 -0.00024 -0.00030 -0.00006 -0.00154 -0.00157 -0.00154 0.00026 0.00030 0.00031 0.00044 0.00048 0.00049 0.00045 0.00050 0.00050 -0.00005 -0.00008 0.00013 -0.00028 0.00016 -0.00002 0.00007 -0.00001 0.00009 -0.00003 0.00007 0.00012 -0.00002 0.00000 0.00006 0.00010 0.00028 0.00030 0.00018 0.00017 0.00000 -0.00004 -0.00002 -0.00029 0.00021 -0.00012 -0.00008 -0.00013 0.00002 0.00009 0.00008 0.00007 0.00013 -0.00033 0.00011 -0.00003 0.00006 0.00018 0.00010 -0.00004 -0.00007 -0.00021 0.00024 0.00005 -0.00090 -0.00073 -0.00099 0.00031 0.00063 0.00056 -0.00025 -0.00053 -0.00014 -0.00221 -0.00229 -0.00221 0.00019 0.00008 0.00008 0.00048 0.00037 0.00037 0.00028 0.00017 0.00017 2.76669 2.76834 2.69841 2.78222 2.25266 2.92393 2.11986 2.78055 2.09013 2.08889 2.09637 2.09938 2.07961 2.07848 2.08427 2.09835 1.98990 1.98871 1.89842 1.96272 1.89325 1.86059 1.94384 1.90568 1.97677 1.90750 1.89224 1.90048 1.90446 1.88004 1.95453 1.94735 1.84647 1.90450 1.89893 1.91054 1.83891 1.92986 1.93450 1.92837 1.91610 1.91506 3.16778 3.13172 2.79177 -1.43469 0.67483 1.20034 -0.94031 -3.01663 -1.05268 3.11013 1.03299 -3.08282 1.11655 -1.01118 -0.97815 1.14397 -3.09447 1.10083 -3.06025 -1.01549 -3.08051 -0.95840 1.08635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.003766 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 4 6 4 7 8 5 9 8 10 11 12 13 14 15 16 17 1.4641 1.465 1.4279 1.4724 1.192 1.5473 1.1217 1.4714 1.106 1.1054 1.1093 1.1109 1.1005 1.0999 1.1029 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 1 1 1 2 2 5 4 4 4 8 8 10 1 1 1 12 12 13 2 2 2 15 15 16 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 2 5 9 5 9 9 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 113.9967 113.9276 108.7609 112.4463 108.475 106.606 111.3747 109.2039 113.2481 109.2982 108.422 108.8971 109.1164 107.7132 111.9819 111.571 105.7879 109.139 108.7943 109.4677 105.3586 110.5626 110.833 110.4897 109.7885 109.7368 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 3 8 5 15 -1 181.4867 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 6 4 4 4 7 7 7 4 4 4 1 1 1 2 2 2 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 5 5 2 5 9 12 13 14 1 5 9 15 16 17 8 10 11 8 10 11 8 10 160.008 -82.1596 38.7215 68.7566 -53.9117 -172.8722 -60.3 178.2276 59.194 -176.5059 64.1049 -57.8098 -56.0545 65.5398 -177.3045 63.0451 -175.3605 -58.2048 -176.5163 -54.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.372263 0.000000 3.684155 3.693457 0.000000 1.431261 1.435393 3.512336 0.000000 2.440866 2.400734 2.633204 1.534880 0.000000 1.421086 3.650567 4.235609 2.381025 2.883152 0.000000 2.844155 1.421473 4.942105 2.373636 3.698877 4.155591 0.000000 2.916885 2.908221 1.160398 2.495639 1.472806 3.462773 4.239937 0.000000 2.071417 2.060698 4.518942 1.097790 2.160335 2.640429 2.603946 3.430526 0.000000 2.757777 3.362934 3.170561 2.187341 1.094604 2.623967 4.536059 2.107866 2.491331 0.000000 3.373727 2.602077 3.151230 2.154651 1.097085 3.882888 3.928855 2.091568 2.484427 1.758501 0.000000 2.081424 4.083518 3.685707 2.804414 2.709820 1.093242 4.858504 3.021280 3.236273 2.233536 3.753887 0.000000 2.086226 3.929416 4.976521 2.567164 3.097819 1.094390 4.361204 4.046524 2.356261 2.659565 3.912768 1.800036 0.000000 2.041420 4.401942 4.935648 3.291869 3.929106 1.093885 4.661884 4.326931 3.534975 3.690793 4.949427 1.762922 1.772645 0.000000 3.845076 2.046518 5.381432 3.305640 4.445008 5.202388 1.093422 4.815592 3.575835 5.384291 4.511605 5.844834 5.444718 5.693021 0.000000 2.562168 2.078608 5.034656 2.684699 4.085299 3.866095 1.093822 4.451930 3.045822 4.829954 4.560933 4.641011 4.236747 4.134353 1.773234 0.000000 3.203451 2.077099 5.711248 2.625889 4.015108 4.295113 1.094239 4.861604 2.375126 4.700883 4.146054 5.110201 4.228791 4.813640 1.775781 1.795094 0.000000 2.4131635 1.6618262 1.1864741 -9.94967 -9.94086 -9.93570 -1.00066 -0.94769 -0.84323 -0.74013 -0.66470 -0.63138 -0.57024 -0.49246 -0.48086 -0.45968 -0.43359 -0.42181 -0.39632 -0.39368 -0.38378 -0.36766 -0.30328 -0.29427 -0.29281 -0.28519 -0.28311 -0.23090 -0.22688 -0.00161 0.00584 0.05353 0.06529 0.06982 0.09576 0.10496 0.11391 0.13808 0.13937 0.14982 0.16063 0.17649 0.18033 0.19193 0.20377 0.21099 0.21576 0.24078 0.25072 0.26065 0.30605 0.31608 0.33411 0.34004 0.35635 0.36128 0.36759 0.39145 0.44546 0.46572 0.48785 0.50572 0.61378 0.62767 0.63196 0.70717 0.72542 0.80360 0.82005 0.86113 0.87667 0.90209 0.91881 0.94773 0.99379 1.01483 1.04261 1.07024 1.07931 1.09048 1.11336 1.15288 1.20327 1.23155 1.29950 1.34331 1.63895 1.78457 22.40615 22.50605 22.52509 22.54663 22.62925 31.50164 41.50098 41.55031 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 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 -18.78192 -18.78099 -14.00343 -10.02176 -9.95086 -9.94967 -9.94086 -9.93570 -1.00066 -0.94769 -0.84323 -0.74013 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0.05980 -0.62065 1.21887 -0.97215 -0.26839 -0.67564 -0.52772 -0.01209 0.06508 -0.15648 -0.05157 0.34697 -0.20855 -0.07409 0.04023 -0.17582 -0.10018 -0.26938 0.30397 0.05312 -0.27469 0.12808 -0.32960 0.18085 0.14571 0.20598 0.52299 0.41017 -0.64810 -1.05542 -0.57675 -0.24787 -0.67847 -0.42212 -0.81492 0.43061 -1.31401 0.82041 0.10010 -0.14612 -1.28532 -0.44603 -0.35964 -0.52319 0.07144 0.06457 -0.16663 0.21559 0.00118 0.02736 -0.12444 -0.13704 -0.01943 0.00170 -0.02792 0.02631 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13229 0.85946 0.94043 0.88514 1.33763 0.97824 1.13674 0.46411 0.14593 0.34665 1.13233 0.85941 0.94427 0.89447 1.07278 1.07046 1.29653 0.24313 0.30920 0.42547 1.16037 0.82965 0.94975 0.72485 0.94207 0.85022 0.94825 0.18970 0.20562 0.18669 1.17453 0.81407 0.76089 0.50853 0.92217 0.74509 0.82615 0.06763 0.02327 0.10204 1.17419 0.81416 0.72990 0.65106 0.86255 0.95689 0.90182 0.05169 0.19115 0.16240 1.17427 0.81437 0.74910 0.65820 0.95580 0.75822 0.95843 0.18029 0.07364 0.21143 1.17427 0.81432 0.75003 0.65294 0.73517 0.98622 0.94991 0.06737 0.21616 0.17445 1.17460 0.81387 0.78209 0.30538 0.86264 0.80284 0.86824 0.16837 0.19216 0.14926 0.52367 0.28035 0.50963 0.23699 0.50460 0.22446 0.51977 0.25446 0.51913 0.27869 0.51592 0.23564 0.51679 0.24600 0.51518 0.23722 0.51998 0.28550 -3.4290 -2.9998 -3.6709 5.8508 -52.0216 -44.6878 -47.3863 -4.8991 -5.0162 0.1868 -3.9897 3.3441 0.6456 -4.8991 -5.0162 0.1868 -26.3585 -7.1521 -1.2244 -1.5166 1.0682 -9.2408 0.8990 1.9020 3.3602 -6.4690 -786.1206 -448.5875 -166.1936 -33.2281 -26.7869 7.8453 -9.7404 -1.5453 -7.3872 -199.1687 -156.0379 -105.3950 -3.5384 -7.7977 2.2982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.350979 0.000000 3.770284 3.743307 0.000000 1.464096 1.427869 3.581847 0.000000 2.503520 2.386572 2.663133 1.547292 0.000000 1.464985 3.655945 4.697148 2.456488 3.215610 0.000000 2.848531 1.472433 5.032553 2.431521 3.753227 4.039981 0.000000 2.972574 2.907749 1.191971 2.521201 1.471411 3.874826 4.290896 0.000000 2.107788 2.112971 4.601475 1.121743 2.189577 2.556405 2.717799 3.470470 0.000000 2.803730 3.345997 3.189721 2.179100 1.106002 2.986728 4.586685 2.107702 2.479391 0.000000 3.434571 2.602222 3.197185 2.167267 1.105408 4.164182 3.987562 2.110048 2.513928 1.785809 0.000000 2.143214 4.169935 4.433734 2.824701 3.026258 1.109313 4.844224 3.632546 2.958472 2.459438 3.997127 0.000000 2.139368 3.886170 5.556154 2.706210 3.645831 1.110880 4.066248 4.603991 2.325040 3.381865 4.403503 1.809056 0.000000 2.057803 4.370708 5.206628 3.360096 4.160112 1.100492 4.543875 4.571515 3.555362 3.966371 5.162704 1.796737 1.805549 0.000000 3.832078 2.058080 5.400786 3.328770 4.441405 5.102789 1.099886 4.799833 3.674394 5.389022 4.509779 5.872689 5.165523 5.571584 0.000000 2.554908 2.127266 5.132915 2.746082 4.143270 3.698820 1.102916 4.509588 3.146250 4.875396 4.624150 4.624213 3.847024 3.948538 1.809814 0.000000 3.241969 2.136311 5.830606 2.705983 4.104322 4.129271 1.110348 4.943361 2.512415 4.789964 4.231830 4.964473 3.851669 4.706652 1.808184 1.810085 0.000000 2.3296488 1.5687681 1.1275572 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= 97 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2155 LenP2D= 7920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.88D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.423283097838 -400.423852646345 -0.000569548507 -400.511408545422 -0.087555899077 -400.526618301952 -0.015209756530 -400.552849366536 -0.026231064585 -400.554183488207 -0.001334121670 -400.554206600679 -0.000023112472 -400.554208020709 -0.000001420030 -400.554307604479 -0.000099583769 -400.554307637647 -0.000000033168 -400.554307651645 -0.000000013998 -400.554307658501 -0.000000006856 -400.554307660912 -0.000000002411 -400.554307661289 -0.000000000378 -400.554307661298 -0.000000000008 -400.554307661295 0.000000000002 -400.554307661 16 3.991384507126e+02 -1.695075182406e+03 5.161565294945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12748254. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34907551e+00 -1.18019821e+00 -1.44422858e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013264392 0.015791939 0.022040697 0.028890915 -0.004792404 -0.004767171 0.047331326 0.020034110 0.048796603 0.008756808 0.012687360 -0.007184014 0.006571924 0.013884950 0.000721234 0.001258755 -0.017088778 0.004228970 -0.018234848 0.004105229 0.011989928 -0.046450439 -0.021187310 -0.048829760 -0.008069032 -0.007839242 -0.011249108 0.000442841 -0.005861231 -0.001024986 -0.001048146 0.004125514 -0.003885042 0.009589777 -0.002828503 -0.003594876 -0.002728367 -0.004956656 -0.010548969 -0.002542345 -0.001874457 0.004666440 0.001572958 0.006006069 -0.000349404 -0.002989224 -0.005329233 0.004990146 -0.009088510 -0.004877358 -0.006000691 0.048829760 0.016561623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -400.563652266175 -400.563661071050 -0.000008804875 -400.563661003548 0.000000067502 -400.563661108721 -0.000000105173 -400.563661134486 -0.000000025765 -400.563661139199 -0.000000004714 -400.563661139400 -0.000000000200 -400.563661139397 0.000000000003 -400.563661139404 -0.000000000008 -400.563661139 9 3.986326186211e+02 -1.680349229690e+03 5.092188023560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747212. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13241 0.85936 0.94673 0.90656 1.35445 0.94840 1.10612 0.49361 0.15902 0.35449 1.13238 0.85936 0.94698 0.90367 1.04887 1.08585 1.28398 0.24903 0.32292 0.42796 1.16044 0.82962 0.95434 0.74711 0.92435 0.85198 0.93166 0.20249 0.21777 0.19720 1.17459 0.81408 0.76076 0.52352 0.89922 0.75162 0.81600 0.07754 0.01154 0.09641 1.17422 0.81417 0.73074 0.64268 0.86428 0.94321 0.89775 0.05776 0.18603 0.15054 1.17436 0.81437 0.74828 0.66747 0.95601 0.71919 0.95740 0.18826 0.06465 0.21940 1.17437 0.81433 0.74955 0.67059 0.71334 0.97925 0.93718 0.07260 0.21388 0.17724 1.17465 0.81390 0.78723 0.31182 0.84899 0.79500 0.85692 0.16623 0.19178 0.14694 0.51400 0.30298 0.50446 0.25760 0.50094 0.23447 0.51353 0.27455 0.51186 0.28609 0.51234 0.23942 0.51351 0.24909 0.50994 0.23978 0.51264 0.29184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.261136 -0.261005 -0.016966 0.074731 -0.461380 -0.509401 -0.502338 -0.093468 0.183022 0.237938 0.264592 0.211917 0.202046 0.248246 0.237400 0.250278 0.195523 0.00000 -1.54347911e+00 -1.32087709e+00 -1.44583802e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9231 -3.3573 -3.6750 6.3378 -51.7942 -45.1667 -47.4217 -4.8140 -5.8197 -0.4980 -3.6667 2.9608 0.7059 -4.8140 -5.8197 -0.4980 -36.6784 -15.6814 -0.4590 -6.8602 -6.1103 -9.7455 -1.1641 -0.6900 2.8084 -7.0792 -826.4497 -479.6453 -170.4322 -80.7652 -27.8597 -33.0722 -9.6952 -0.3343 -7.8786 -215.2838 -162.7634 -110.9287 -5.4941 -10.5211 -11.2191 0 -400.5636611 4.219E-9 3.386E-5 -2.726069,2.2012767,0.5247923,-3.57909,-4.3267773,-0.3702149 C01 [X(C5H9N1O2)] -1.5434791 -1.3208771 -1.445838 @ 0.000006469 -0.000002078 -0.000028814 -0.000061603 0.000016120 -0.000034538 0.000079696 0.000037192 0.000074842 0.000027109 0.000001847 0.000078517 0.000003995 0.000031630 0.000000126 0.000007735 -0.000012551 0.000075342 0.000053461 0.000044128 0.000010020 -0.000077643 -0.000046967 -0.000094180 0.000007959 -0.000014204 -0.000025300 0.000006060 -0.000018298 -0.000002636 -0.000010210 -0.000003646 0.000003730 -0.000001778 -0.000009234 -0.000011832 -0.000006770 -0.000011670 -0.000021786 -0.000009415 0.000000961 -0.000006234 0.000002982 0.000000354 0.000001787 -0.000012739 -0.000012412 -0.000008181 -0.000015307 -0.000001171 -0.000010861 106.059 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000093731 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29796.inp" -scrdir="/scratch/" chk=000093731-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 000093731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000056 0.041787 0.012811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.622281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.9341189902 98 228 98 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.350979 0.000000 3.770285 3.743307 0.000000 1.464096 1.427870 3.581847 0.000000 2.503521 2.386571 2.663133 1.547292 0.000000 1.464985 3.655946 4.697148 2.456488 3.215610 0.000000 2.848531 1.472434 5.032554 2.431522 3.753227 4.039981 0.000000 2.972575 2.907749 1.191971 2.521201 1.471411 3.874826 4.290897 0.000000 2.107788 2.112972 4.601475 1.121743 2.189577 2.556405 2.717798 3.470470 0.000000 2.803731 3.345997 3.189721 2.179100 1.106002 2.986728 4.586685 2.107701 2.479391 0.000000 3.434571 2.602222 3.197186 2.167267 1.105407 4.164181 3.987562 2.110048 2.513928 1.785809 0.000000 2.143215 4.169936 4.433735 2.824701 3.026258 1.109312 4.844224 3.632547 2.958472 2.459438 3.997127 0.000000 2.139368 3.886171 5.556154 2.706210 3.645832 1.110880 4.066248 4.603991 2.325040 3.381865 4.403503 1.809056 0.000000 2.057803 4.370709 5.206628 3.360096 4.160112 1.100492 4.543875 4.571515 3.555362 3.966371 5.162704 1.796737 1.805548 0.000000 3.832077 2.058080 5.400786 3.328770 4.441405 5.102789 1.099887 4.799833 3.674395 5.389022 4.509779 5.872689 5.165523 5.571585 0.000000 2.554908 2.127266 5.132915 2.746082 4.143269 3.698820 1.102916 4.509588 3.146249 4.875396 4.624150 4.624213 3.847024 3.948539 1.809813 0.000000 3.241968 2.136311 5.830606 2.705983 4.104321 4.129270 1.110347 4.943361 2.512415 4.789964 4.231830 4.964473 3.851668 4.706651 1.808185 1.810084 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,8,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1/rA:17OON1CCCCC2HHHHHHHHH/rB:;;s1s2;s4;s1;s2;s3s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.3296488 1.5687678 1.1275570 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= 2211 NPrTT= 11221 LenC2= 2155 LenP2D= 7920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.88D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.439088695345 -400.429516877218 0.009571818128 -400.516094936177 -0.086578058960 -400.529990320069 -0.013895383892 -400.561689093159 -0.031698773091 -400.563570683533 -0.001881590373 -400.563598745110 -0.000028061577 -400.563601283930 -0.000002538820 -400.563630783252 -0.000029499322 -400.563630713941 0.000000069311 -400.563630898092 -0.000000184151 -400.563630891729 0.000000006363 -400.563630912828 -0.000000021099 -400.563630914005 -0.000000001177 -400.563630914020 -0.000000000015 -400.563630914026 -0.000000000006 -400.563630914 16 3.986326951591e+02 -1.680349331207e+03 5.092188861440e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12747376. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12742096. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 6.76D+01 2.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 4.66D+01 1.31D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 3.38D-01 6.83D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 8.42D-05 1.00D-03. 25 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 8.41D-09 2.73D-05. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 3.61D-13 6.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.849 -0.967 64.366 -5.603 2.116 58.610 106.183 -6.925 95.312 -22.147 7.427 106.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.300S 2017-06-30T01:34:28.000+02:00 -18.78251 -18.78107 -14.00544 -10.02277 -9.95439 -9.95148 -9.94333 -9.94240 -0.98435 -0.92700 -0.82794 -0.73398 -0.65484 -0.63018 -0.56676 -0.48618 -0.47063 -0.45107 -0.42734 -0.41247 -0.39580 -0.38607 -0.38237 -0.36331 -0.29733 -0.29381 -0.28541 -0.28332 -0.27849 -0.23397 -0.22608 -0.00930 -0.00057 0.03881 0.05204 0.07073 0.08397 0.09641 0.11011 0.13170 0.13914 0.15104 0.16072 0.16506 0.17848 0.18226 0.19463 0.19918 0.20973 0.23159 0.24836 0.26014 0.29238 0.30482 0.32111 0.33625 0.34478 0.34563 0.35558 0.39659 0.43293 0.43980 0.48898 0.50648 0.60028 0.61947 0.63869 0.70091 0.71757 0.79071 0.81035 0.85603 0.86306 0.88986 0.89592 0.93366 0.97891 0.98840 1.03064 1.04731 1.07409 1.08314 1.09582 1.14937 1.17152 1.23393 1.30372 1.32739 1.61833 1.76408 22.39085 22.48995 22.51509 22.54462 22.62493 31.49178 41.49253 41.54259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.261295 -0.261099 -0.016947 0.075140 -0.461645 -0.509243 -0.502303 -0.093487 0.182992 0.237980 0.264640 0.211879 0.202003 0.248228 0.237390 0.250253 0.195513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.261295 -0.261099 -0.016947 0.258132 0.040975 0.152867 0.180852 -0.093487 0.00000 -1.69766166e+00 1.02771213e+00 1.50964474e+00 6.98491805e+01 -9.67424062e-01 6.43661472e+01 -5.60305319e+00 2.11601088e+00 5.86102342e+01 -20.2953 -11.3260 -4.2641 -0.0006 0.0004 0.0006 39.6940 77.4367 92.2019 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 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 39.5285 77.4158 92.1852 127.8487 157.2438 190.9074 250.4386 280.8801 363.9830 369.3112 395.2073 508.1992 690.4113 793.4351 821.2884 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