Gaussian 09 GINC-KIMIK2080 CBGUSER 000078533 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9021.inp" -scrdir="/scratch/" chk=000078533.chk nprocshared=4 mem=3GB #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 000078533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 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 2 0 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 (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 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 6 21 8 22 7 9 5 6 8 9 10 7 11 12 13 14 15 16 17 18 19 20 1.3592 0.9697 1.4212 0.9724 1.3518 1.3519 1.3905 1.3904 1.4947 1.3855 1.4894 1.3856 1.4937 1.0944 1.0958 1.0857 1.0958 1.0948 1.095 1.0947 1.0957 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 5 5 6 4 4 9 1 1 4 3 3 6 2 2 2 4 4 12 3 3 5 5 5 5 15 15 16 7 7 7 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 21 22 9 6 8 8 9 10 10 4 7 7 6 11 11 4 12 13 12 13 13 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 111.351 107.0727 116.3688 119.7373 120.2773 119.9854 117.9099 122.0198 120.0703 121.0113 121.0905 117.8983 124.0494 115.8602 120.0904 109.2715 109.1041 108.5234 112.5327 111.2956 105.9903 124.0363 114.3951 121.5686 111.4471 110.5906 111.0585 107.2995 106.702 109.5959 110.7949 110.7003 110.7958 107.333 109.7581 107.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 22 9 9 7 7 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 10 10 4 4 4 9 9 9 1 1 4 4 3 3 3 6 6 6 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 8 8 8 7 7 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 4 7 4 12 13 6 11 5 14 9 10 9 10 1 7 1 7 2 12 13 2 12 13 3 14 3 14 15 16 17 15 16 17 3 11 3 11 18 19 20 18 19 20 179.9805 0.0073 -179.6477 56.936 -58.1203 -0.0115 -179.998 -0.0075 -179.9165 -0.012 179.9756 179.9924 -0.02 -179.9791 -0.0051 0.0166 179.9906 -90.0035 31.3574 150.1616 90.0009 -148.6383 -29.834 0.0191 179.9218 -179.9688 -0.0661 172.1746 -68.5586 53.3499 -7.8381 111.4288 -126.6627 179.9917 -0.0224 0.0177 -179.9964 -118.9682 -0.0094 118.9566 61.0448 -179.9964 -61.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3764 LenP2D= 13404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.78D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00850 0.00902 0.01328 0.01609 0.01644 0.01757 0.02187 0.02242 0.02247 0.02260 0.02313 0.02428 0.06785 0.06997 0.07039 0.07271 0.07363 0.07538 0.11493 0.13818 0.15305 0.15965 0.16000 0.16000 0.16001 0.16010 0.16058 0.16254 0.16878 0.22195 0.23382 0.23718 0.24999 0.25029 0.25090 0.25458 0.27885 0.32832 0.33429 0.33707 0.33964 0.34155 0.34162 0.34254 0.34274 0.34315 0.34350 0.35112 0.35457 0.40989 0.44102 0.45751 0.47768 0.49847 0.50543 0.53023 0.53738 0.54366 0.55313 RFO step: Lambda=-8.04543863D-07. 1 2 3 0.00163183 0.00000308 0.00000000 0.00000345 0.00000087 0.00000087 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 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 2.66214 1.86926 2.81046 1.87340 2.57550 2.57781 2.69115 2.67481 2.85531 2.67623 2.86213 2.69235 2.86513 2.09963 2.08730 2.07149 2.08491 2.09368 2.08518 2.09569 2.07969 2.09602 1.92779 1.89081 2.06777 2.05613 2.12300 2.10405 2.05486 2.12173 2.10659 2.05325 2.12006 2.10986 2.10886 2.05712 2.11720 1.88082 1.91178 1.93217 1.91698 1.91505 1.90692 2.16885 2.01895 2.09538 1.93694 1.94305 1.92821 1.87758 1.90405 1.87194 1.96183 1.88986 1.96106 1.88108 1.88772 1.87897 -3.10585 0.04095 -2.99949 1.19881 -0.90516 -0.00415 -3.14009 -0.00010 3.14024 -0.00936 3.13607 3.12709 -0.01066 -3.13084 0.00558 0.01584 -3.13093 -1.18520 0.89638 2.99287 1.95111 -2.25050 -0.15400 0.00702 -3.13327 -3.13838 0.00451 3.00291 -1.18942 0.88857 -0.13473 1.95613 -2.24907 3.13758 -0.00986 0.00135 3.13710 -2.08050 -0.00448 2.06846 1.06677 -3.14040 -1.06745 -0.00015 0.00010 -0.00050 0.00011 -0.00011 0.00000 0.00001 0.00008 0.00016 0.00008 0.00006 0.00020 -0.00001 0.00011 0.00003 0.00001 0.00003 0.00005 0.00002 0.00002 0.00004 0.00004 -0.00004 0.00001 0.00000 -0.00011 0.00014 -0.00003 0.00007 -0.00002 -0.00005 -0.00007 0.00004 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00006 0.00002 0.00005 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00027 -0.00003 -0.00037 -0.00007 0.00006 0.00012 -0.00005 0.00008 0.00002 -0.00003 -0.00006 0.00000 0.00006 0.00011 0.00005 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00027 0.00029 -0.00008 0.00009 -0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00022 -0.00009 -0.00013 0.00011 -0.00002 -0.00009 0.00028 0.00013 0.00044 -0.00028 -0.00013 -0.00043 0.00002 -0.00007 0.00005 0.00000 -0.00023 0.00017 0.00000 0.00009 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00005 0.00057 0.00052 0.00128 0.00137 0.00154 -0.00003 -0.00002 -0.00033 -0.00034 -0.00011 -0.00013 -0.00011 -0.00012 -0.00027 -0.00022 -0.00027 -0.00023 0.00248 0.00265 0.00186 0.00248 0.00265 0.00186 0.00040 0.00041 0.00042 0.00042 -0.00019 -0.00034 -0.00042 -0.00021 -0.00036 -0.00044 0.00036 0.00035 0.00030 0.00030 0.00011 0.00009 0.00004 0.00012 0.00010 0.00005 -0.00026 0.00012 -0.00113 0.00015 -0.00017 -0.00004 0.00007 0.00005 0.00049 0.00011 0.00018 0.00037 0.00002 0.00028 0.00002 0.00001 0.00005 0.00012 0.00000 0.00002 0.00008 0.00008 -0.00024 0.00030 -0.00002 -0.00030 0.00045 -0.00015 0.00023 -0.00007 -0.00016 -0.00034 0.00023 0.00011 0.00001 0.00007 -0.00008 0.00017 0.00024 -0.00017 -0.00018 -0.00017 0.00011 -0.00004 0.00010 -0.00006 -0.00002 0.00029 -0.00026 0.00005 0.00015 -0.00021 -0.00005 -0.00018 0.00011 0.00025 -0.00014 0.00002 0.00046 0.00097 0.00281 0.00279 0.00260 -0.00058 -0.00074 0.00045 0.00104 -0.00013 -0.00088 0.00027 -0.00048 0.00050 0.00000 0.00010 -0.00041 0.00081 0.00110 0.00102 0.00123 0.00152 0.00143 -0.00009 -0.00070 0.00065 0.00004 -0.00082 -0.00057 -0.00082 -0.00159 -0.00135 -0.00159 -0.00016 0.00001 0.00037 0.00053 0.00022 0.00038 0.00036 0.00006 0.00023 0.00020 -0.00053 0.00009 -0.00151 0.00008 -0.00012 0.00008 0.00001 0.00013 0.00051 0.00008 0.00013 0.00037 0.00007 0.00039 0.00006 0.00003 0.00005 0.00014 -0.00004 0.00002 0.00007 0.00009 0.00003 0.00059 -0.00010 -0.00020 0.00036 -0.00016 0.00022 -0.00005 -0.00017 -0.00012 0.00014 -0.00002 0.00012 0.00005 -0.00017 0.00045 0.00037 0.00027 -0.00045 -0.00031 -0.00032 -0.00002 0.00003 -0.00001 -0.00003 0.00007 -0.00009 0.00005 0.00024 -0.00025 -0.00006 -0.00021 0.00016 0.00025 -0.00010 -0.00003 0.00103 0.00150 0.00409 0.00416 0.00415 -0.00061 -0.00076 0.00012 0.00071 -0.00024 -0.00101 0.00017 -0.00060 0.00023 -0.00022 -0.00017 -0.00063 0.00329 0.00374 0.00288 0.00371 0.00416 0.00330 0.00031 -0.00030 0.00107 0.00046 -0.00101 -0.00092 -0.00124 -0.00180 -0.00171 -0.00203 0.00020 0.00035 0.00068 0.00083 0.00034 0.00048 0.00040 0.00018 0.00032 0.00024 2.66161 1.86935 2.80895 1.87348 2.57538 2.57789 2.69116 2.67494 2.85582 2.67631 2.86226 2.69272 2.86520 2.10002 2.08736 2.07152 2.08495 2.09382 2.08514 2.09570 2.07976 2.09612 1.92782 1.89139 2.06767 2.05593 2.12336 2.10389 2.05508 2.12168 2.10642 2.05313 2.12020 2.10984 2.10897 2.05717 2.11703 1.88126 1.91215 1.93243 1.91653 1.91475 1.90660 2.16883 2.01898 2.09537 1.93691 1.94312 1.92812 1.87764 1.90430 1.87170 1.96177 1.88965 1.96121 1.88133 1.88762 1.87894 -3.10481 0.04244 -2.99540 1.20297 -0.90101 -0.00476 -3.14086 0.00003 3.14095 -0.00960 3.13507 3.12725 -0.01126 -3.13061 0.00535 0.01566 -3.13156 -1.18191 0.90012 2.99575 1.95482 -2.24634 -0.15071 0.00733 -3.13357 -3.13731 0.00498 3.00190 -1.19033 0.88733 -0.13653 1.95442 -2.25110 3.13777 -0.00951 0.00203 3.13793 -2.08017 -0.00401 2.06886 1.06695 -3.14007 -1.06721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000070 0.006718 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.039444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 6 21 8 22 7 9 5 6 8 9 10 7 11 12 13 14 15 16 17 18 19 20 1.4087 0.9892 1.4872 0.9914 1.3629 1.3641 1.4241 1.4154 1.511 1.4162 1.5146 1.4247 1.5162 1.1111 1.1045 1.0962 1.1033 1.1079 1.1034 1.109 1.1005 1.1092 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 7 5 5 6 4 4 9 1 1 4 3 3 6 2 2 2 4 4 12 3 3 5 5 5 5 15 15 16 7 7 7 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 21 22 9 6 8 8 9 10 10 4 7 7 6 11 11 4 12 13 12 13 13 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.4542 108.3353 118.4744 117.8076 121.6387 120.553 117.735 121.566 120.6987 117.6426 121.4707 120.8861 120.8285 117.8642 121.3065 107.7629 109.5372 110.705 109.8349 109.7245 109.2586 124.2661 115.6775 120.0564 110.9784 111.3288 110.4782 107.5776 109.0942 107.2545 112.4044 108.2809 112.3602 107.778 108.1586 107.6573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 22 22 22 9 9 7 7 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 10 10 4 4 4 9 9 9 1 1 4 4 3 3 3 6 6 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 6 6 8 8 8 7 7 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 4 7 4 12 13 6 11 5 14 9 10 9 10 1 7 1 7 2 12 13 2 12 13 3 14 3 14 15 16 17 15 16 17 3 11 3 11 18 19 20 18 19 -177.9519 2.3462 -171.8581 68.6869 -51.8617 -0.2378 -179.9141 -0.0055 179.9226 -0.5363 179.6838 179.1689 -0.611 -179.3842 0.3196 0.9073 -179.3889 -67.9069 51.3587 171.479 111.7903 -128.9441 -8.8238 0.402 -179.5232 -179.8161 0.2587 172.0541 -68.1485 50.9115 -7.7193 112.078 -128.862 179.7698 -0.5651 0.0775 179.7426 -119.204 -0.2568 118.5141 61.1214 -179.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395040 0.000000 3.647870 4.944443 0.000000 2.393334 2.378311 2.795154 0.000000 3.654930 3.216133 2.417432 1.390492 0.000000 1.359214 3.212308 2.417562 1.390411 2.405139 0.000000 2.390048 4.413671 1.351793 2.378219 2.728499 1.385580 0.000000 2.840675 1.421247 4.289860 1.494709 2.502679 2.498948 3.755896 0.000000 4.087602 4.416255 1.351882 2.378376 1.385511 2.728756 2.297445 3.758316 0.000000 4.912651 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0.14708 0.02677 0.27757 1.17425 0.81386 0.75415 0.36741 0.90830 0.93051 0.80412 -0.11586 -0.10188 0.21204 1.17433 0.81385 0.75885 0.35672 0.92521 0.92479 0.76973 -0.10109 -0.22614 0.19998 1.17429 0.81380 0.76997 0.29248 0.98512 0.78248 0.83147 0.00471 0.05252 0.19296 1.17426 0.81401 0.75806 0.31165 0.91873 0.88282 0.81480 0.02121 0.07489 0.24157 1.17425 0.81416 0.73527 0.71125 0.91197 0.95174 0.78441 0.16936 0.19622 0.07868 1.17432 0.81403 0.76104 0.50801 0.87983 0.95707 0.79098 0.20620 0.25306 0.23381 1.17413 0.81428 0.72333 0.73202 0.89936 0.92807 0.93294 0.18527 0.23305 0.22659 1.17414 0.81427 0.72331 0.72315 0.89760 0.94117 0.92075 0.17891 0.28497 0.18246 0.52522 0.27231 0.52056 0.25257 0.52336 0.21846 0.51381 0.25296 0.51319 0.25420 0.51074 0.23397 0.51268 0.26212 0.50682 0.20611 0.51241 0.25739 0.48956 0.13193 0.50013 0.15428 -1.1794 -1.6917 -1.7722 2.7191 -54.0491 -62.3509 -68.4644 -6.0710 2.9065 1.2597 7.5724 -0.7294 -6.8429 -6.0710 2.9065 1.2597 -18.7743 -2.0144 -0.6442 -9.8218 -37.1813 -5.2153 3.9824 0.0807 0.4503 -2.6339 -1196.0233 -776.7111 -129.4992 62.5241 -10.9418 7.6337 0.9320 -3.6505 -2.0371 -303.9858 -245.9400 -166.3468 -3.2287 -7.2425 -0.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769256 0.000000 3.714488 5.017704 0.000000 2.416260 2.421982 2.850119 0.000000 3.709343 3.088311 2.458018 1.424094 0.000000 1.408744 3.460995 2.424363 1.415449 2.431509 0.000000 2.471854 4.653084 1.362896 2.470581 2.811409 1.424732 0.000000 2.837690 1.487231 4.360814 1.510967 2.562913 2.541823 3.855688 0.000000 4.152236 4.361972 1.364118 2.431219 1.416198 2.743507 2.343302 3.836756 0.000000 4.981246 3.162742 3.827525 2.565181 1.514572 3.839620 4.324625 3.009571 2.547473 0.000000 2.949524 5.907949 2.467340 3.865141 4.327360 2.563877 1.516159 5.104866 3.722573 5.839937 0.000000 3.681223 2.133435 4.864528 2.157956 2.814776 3.313409 4.526639 1.111075 4.158825 2.847825 5.830074 0.000000 2.326164 2.143239 4.834349 2.151646 3.459111 2.615174 4.036562 1.104550 4.580220 4.089183 5.039788 1.806678 0.000000 5.247758 5.130070 2.087657 3.433223 2.182271 3.839066 3.312548 4.737831 1.096188 2.761181 4.554972 4.930612 5.570794 0.000000 5.852944 4.136359 4.006482 3.472570 2.169714 4.598881 4.799503 4.092210 2.643545 1.103285 6.277525 3.940116 5.164542 2.397047 0.000000 5.269542 3.525496 4.447672 2.949061 2.177637 4.249215 4.849069 3.100894 3.235004 1.107928 6.341652 2.543502 4.119528 3.452301 1.784108 0.000000 5.141679 2.497909 4.510187 2.821515 2.163527 4.164848 4.843547 2.851735 3.318791 1.103430 6.338484 2.799241 3.947906 3.601280 1.797574 1.780534 0.000000 2.970689 6.347212 3.216101 4.252976 4.865981 2.916392 2.193240 5.348584 4.391350 6.359239 1.108990 5.977785 5.123003 5.249998 6.877702 6.696484 6.906738 0.000000 4.023184 6.716177 2.503470 4.605212 4.775386 3.447697 2.134636 5.964276 3.866335 6.244632 1.100524 6.634221 6.017745 4.481545 6.506251 6.793112 6.831010 1.785022 0.000000 2.977835 5.956084 3.211714 4.250199 4.863935 2.916058 2.192831 5.341712 4.387141 6.357953 1.109168 6.210429 5.170166 5.243982 6.839399 6.947536 6.693581 1.796330 1.783794 0.000000 0.989168 4.694885 3.870954 3.250759 4.413774 1.984173 2.515178 3.822089 4.593807 5.785828 2.436885 4.652719 3.289608 5.664107 6.580001 6.116664 6.003867 2.324423 3.536128 2.310423 0.000000 4.297525 0.991359 5.969582 3.277924 4.021416 4.240366 5.518028 2.030336 5.330227 3.952013 6.702534 2.444877 2.355116 6.092592 4.933237 4.146528 3.204760 7.062605 7.569174 6.694415 5.224986 0.000000 1.6052858 0.9367016 0.6245365 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3759 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.00D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.742988271370 -515.800351170383 -0.057362899013 -515.947380231363 -0.147029060980 -515.956268919632 -0.008888688269 -515.961021559121 -0.004752639489 -515.961799482807 -0.000777923686 -515.961818274032 -0.000018791225 -515.961821730915 -0.000003456883 -515.961941773641 -0.000120042726 -515.961941895008 -0.000000121367 -515.961941951097 -0.000000056089 -515.961942066916 -0.000000115820 -515.961942072609 -0.000000005693 -515.961942072732 -0.000000000122 -515.961942072800 -0.000000000069 -515.961942072785 0.000000000015 -515.961942073 16 5.144202816076e+02 -2.449253952091e+03 7.969153558664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64004849e-01 -6.65582009e-01 -6.97239291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018005591 -0.026316145 -0.005687961 -0.003486335 0.000742273 0.035977759 0.000565117 0.003006376 0.000231056 -0.021946607 -0.019210812 -0.007987859 -0.006912139 0.009323369 0.001476344 -0.006263920 0.013883347 0.001404257 0.033898068 0.014521964 0.005259090 0.004661763 -0.004477308 -0.023301216 0.014461679 0.018325717 0.003451167 -0.006382352 0.006383453 0.002264094 0.006751703 -0.001221959 0.000652226 -0.003036695 0.010883266 -0.007524690 0.008575515 -0.005231848 -0.007288918 -0.003270209 0.007264980 0.000649858 0.002000392 0.005144657 0.000413829 -0.006460935 -0.000475582 -0.005418917 -0.005934451 -0.003858211 0.001261235 0.005214906 -0.006797856 -0.006546814 -0.000539941 0.003410984 0.000314101 0.003826106 -0.007976444 0.005938679 0.016045735 -0.006134737 0.001288942 -0.013761808 -0.011189484 0.003173738 0.035977759 0.010824670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.976370283591 -515.976501121318 -0.000130837728 -515.976497889880 0.000003231438 -515.976503570895 -0.000005681014 -515.976611576054 -0.000108005159 -515.976611387687 0.000000188367 -515.976611881753 -0.000000494066 -515.976611961834 -0.000000080081 -515.976611980854 -0.000000019020 -515.976611981277 -0.000000000423 -515.976611981395 -0.000000000118 -515.976611981402 -0.000000000007 -515.976611981397 0.000000000005 -515.976611981 13 5.135270071525e+02 -2.425276965309e+03 7.855535182741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -18.800596 -18.760453 -13.992609 -9.971323 -9.948727 -9.941958 -9.920609 -9.920282 -9.919750 -9.901263 -9.887679 -0.978646 -0.922502 -0.859424 -0.747653 -0.709242 -0.669854 -0.630950 -0.604428 -0.561784 -0.531757 -0.489232 -0.462628 -0.447414 -0.426125 -0.396775 -0.386373 -0.369138 -0.367603 -0.360719 -0.344569 -0.342987 -0.337663 -0.327572 -0.319869 -0.306465 -0.281459 -0.232307 -0.218598 -0.202710 -0.197735 -0.057191 -0.030574 0.024244 0.039953 0.083915 0.095452 0.106386 0.114345 0.120819 0.139651 0.143957 0.150423 0.165198 0.165922 0.172680 0.180118 0.185537 0.196099 0.201379 0.225437 0.248710 0.255071 0.260686 0.273221 0.286274 0.293353 0.305089 0.317723 0.330266 0.333355 0.351915 0.355006 0.380973 0.390895 0.399187 0.406717 0.414219 0.421378 0.424828 0.444743 0.471704 0.481678 0.490915 0.518099 0.571942 0.595278 0.600492 0.631246 0.649323 0.655980 0.696970 0.733040 0.746046 0.764588 0.786565 0.809440 0.855170 0.863740 0.890644 0.923857 0.943790 0.945935 0.974243 0.996608 1.022955 1.055891 1.069980 1.102443 1.122202 1.134053 1.139593 1.154336 1.182531 1.206414 1.262152 1.309032 1.357052 1.455967 1.661655 1.711227 22.319636 22.551865 22.584270 22.600913 22.632113 22.648061 22.671193 22.765869 31.536189 41.474890 41.512623 29.116880 29.119374 22.046210 15.954762 15.958834 15.955194 15.953852 15.953927 15.955123 15.955650 15.955632 2.564564 2.542475 1.851980 1.672665 1.715593 1.446634 1.665875 1.554616 1.672178 1.635237 1.655017 1.484418 1.476752 1.360008 1.048511 1.167314 1.377852 0.999623 1.367148 1.488243 1.332812 1.418628 1.965848 1.539639 1.539720 2.113257 1.441213 2.202879 1.610582 1.926784 1.704443 1.644716 1.515037 1.531448 1.711038 1.433817 1.311798 1.377283 1.397716 1.702962 1.019391 1.514432 1.139685 1.345586 1.376338 1.273338 1.254441 1.029157 1.414149 1.696254 1.331027 1.375585 1.786256 1.474472 1.721662 1.634477 1.300038 1.489412 1.503574 1.643281 1.960337 2.167146 1.736704 1.459711 2.393851 2.461355 2.186749 1.612893 2.370824 1.827762 2.117206 1.762835 2.036253 1.684242 3.069886 2.719999 3.116497 2.498673 2.531163 2.281270 2.132413 2.382732 2.402639 2.651970 2.330274 2.415934 2.767312 3.081565 3.119244 3.047813 2.902712 2.831877 2.692565 2.752686 2.794451 2.556356 2.813777 2.688463 2.815842 2.653868 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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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13229 0.85946 0.94669 0.89711 1.10810 1.04267 1.30710 0.32199 0.30005 0.52431 1.13240 0.85945 0.94768 0.92368 1.11146 1.21421 1.09513 0.33968 0.43656 0.39950 1.15978 0.83031 0.89077 0.74193 1.08891 0.99667 0.83331 0.14689 0.04252 0.28427 1.17433 0.81392 0.75412 0.39561 0.89673 0.91393 0.79486 -0.12843 -0.10900 0.22074 1.17442 0.81390 0.75781 0.40759 0.91322 0.90567 0.75463 -0.09466 -0.21571 0.19496 1.17443 0.81380 0.76567 0.40269 0.96676 0.75257 0.81873 0.00537 0.04365 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8333 -2.2510 -1.5669 2.8665 -55.1180 -61.1748 -68.6504 -5.1950 2.6791 0.2647 6.5297 0.4729 -7.0026 -5.1950 2.6791 0.2647 -10.4319 -7.7163 0.9787 -10.4710 -41.0337 -5.4810 3.3438 -1.8736 3.7031 -0.6457 -1293.7327 -760.4226 -132.8638 72.6580 -6.9900 14.2392 -16.1105 2.1177 -19.2806 -315.3225 -261.2332 -164.5810 -13.2196 -9.9918 5.1792 0 -515.976612 3.41E-9 1.287E-4 4.8547013,0.3515872,-5.2062885,-3.8623195,1.9918359,0.1968036 C01 [X(C8H11N1O2)] -0.3278476 -0.885629 -0.6164754 @ -0.000177273 0.000154219 -0.000032324 0.000316756 0.000120041 -0.000439464 -0.000001936 -0.000118501 -0.000002452 -0.000123193 0.000075384 -0.000023009 0.000119805 -0.000079792 0.000040312 0.000011747 -0.000243964 0.000011161 0.000192759 0.000273884 0.000018644 -0.000369629 -0.000193690 0.000504512 0.000069667 0.000057102 0.000021316 0.000000046 0.000053895 0.000012588 -0.000016689 -0.000027121 -0.000040759 -0.000028044 0.000089692 -0.000082952 0.000014835 -0.000017150 -0.000005807 -0.000008167 0.000014402 -0.000014257 0.000029668 0.000027333 0.000025087 -0.000049945 0.000001630 -0.000028695 -0.000013333 -0.000032530 -0.000011267 -0.000018060 -0.000040501 -0.000016222 -0.000007825 0.000052853 0.000015976 0.000007669 -0.000051275 0.000001622 0.000097928 -0.000011711 0.000024457 -0.000046785 -0.000104199 0.000021531 142.09109999999998 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078533 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9513.inp" -scrdir="/scratch/" chk=000078533-Freq.chk nprocshared=4 mem=3GB #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 000078533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 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 2 0 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 (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| 0.000504 0.000136 0.027997 0.008451 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.499942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.2197909197 132 308 132 41 41 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 22 22 22 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769256 0.000000 3.714488 5.017704 0.000000 2.416260 2.421983 2.850118 0.000000 3.709343 3.088311 2.458018 1.424094 0.000000 1.408744 3.460995 2.424364 1.415449 2.431510 0.000000 2.471855 4.653085 1.362896 2.470580 2.811409 1.424732 0.000000 2.837690 1.487231 4.360814 1.510968 2.562914 2.541823 3.855688 0.000000 4.152237 4.361972 1.364118 2.431219 1.416198 2.743508 2.343303 3.836756 0.000000 4.981247 3.162742 3.827525 2.565181 1.514572 3.839620 4.324625 3.009572 2.547473 0.000000 2.949524 5.907949 2.467341 3.865141 4.327361 2.563877 1.516159 5.104866 3.722573 5.839938 0.000000 3.681223 2.133435 4.864528 2.157957 2.814776 3.313409 4.526639 1.111075 4.158825 2.847826 5.830074 0.000000 2.326163 2.143239 4.834348 2.151646 3.459111 2.615173 4.036562 1.104550 4.580220 4.089184 5.039788 1.806678 0.000000 5.247759 5.130071 2.087656 3.433222 2.182271 3.839066 3.312548 4.737832 1.096187 2.761181 4.554972 4.930612 5.570794 0.000000 5.852944 4.136359 4.006482 3.472570 2.169713 4.598881 4.799503 4.092210 2.643545 1.103284 6.277525 3.940116 5.164542 2.397048 0.000000 5.269542 3.525496 4.447671 2.949061 2.177636 4.249216 4.849069 3.100895 3.235003 1.107928 6.341652 2.543502 4.119528 3.452301 1.784107 0.000000 5.141679 2.497910 4.510187 2.821516 2.163527 4.164848 4.843548 2.851735 3.318791 1.103431 6.338485 2.799241 3.947907 3.601280 1.797574 1.780534 0.000000 2.970689 6.347212 3.216102 4.252975 4.865982 2.916392 2.193240 5.348585 4.391350 6.359240 1.108990 5.977785 5.123002 5.249997 6.877702 6.696484 6.906738 0.000000 4.023185 6.716178 2.503470 4.605211 4.775386 3.447697 2.134636 5.964277 3.866335 6.244632 1.100525 6.634221 6.017745 4.481544 6.506251 6.793112 6.831010 1.785023 0.000000 2.977835 5.956084 3.211714 4.250199 4.863935 2.916058 2.192830 5.341712 4.387142 6.357953 1.109168 6.210428 5.170165 5.243982 6.839399 6.947535 6.693581 1.796330 1.783794 0.000000 0.989168 4.694885 3.870954 3.250759 4.413774 1.984173 2.515178 3.822089 4.593807 5.785828 2.436884 4.652719 3.289608 5.664107 6.580001 6.116665 6.003867 2.324423 3.536129 2.310423 0.000000 4.297525 0.991359 5.969582 3.277924 4.021416 4.240366 5.518028 2.030336 5.330227 3.952014 6.702533 2.444877 2.355116 6.092592 4.933237 4.146528 3.204760 7.062605 7.569174 6.694414 5.224986 0.000000 C8H11NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,8,5,7,4,6,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.2/rA:22OON2C3C3C3C3CC3CCHHHHHHHHHHH/rB:;;;s4;s1s4;s3s6;s2s4;s3s5;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6052853 0.9367016 0.6245364 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= 3916 NPrTT= 19965 LenC2= 3759 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.00D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.772229873066 -515.815567847299 -0.043337974232 -515.957417438544 -0.141849591245 -515.969585131573 -0.012167693029 -515.975372420225 -0.005787288651 -515.976463116695 -0.001090696470 -515.976485198460 -0.000022081765 -515.976489160926 -0.000003962466 -515.976595819651 -0.000106658725 -515.976595756991 0.000000062660 -515.976595985719 -0.000000228728 -515.976596051086 -0.000000065367 -515.976596059541 -0.000000008456 -515.976596059635 -0.000000000094 -515.976596059679 -0.000000000044 -515.976596059679 -0.000000000001 -515.976596060 16 5.135270273846e+02 -2.425276870707e+03 7.855534563426e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.24D+02 9.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 7.35D+01 1.44D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 1.37D-01 4.65D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 3.55D-05 7.10D-04. 40 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 3.63D-09 7.95D-06. 4 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 3.80D-13 9.78D-08. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 2.77D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.695 -5.605 111.068 3.655 2.813 58.661 224.965 -9.874 222.265 8.593 10.661 94.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.400S 2017-06-13T09:48:26.000+02:00 -18.80059 -18.76046 -13.99261 -9.97132 -9.94873 -9.94196 -9.92061 -9.92028 -9.91975 -9.90126 -9.88768 -0.97864 -0.92251 -0.85942 -0.74765 -0.70924 -0.66985 -0.63095 -0.60443 -0.56178 -0.53176 -0.48923 -0.46263 -0.44742 -0.42612 -0.39677 -0.38638 -0.36914 -0.36760 -0.36072 -0.34457 -0.34299 -0.33766 -0.32757 -0.31987 -0.30646 -0.28146 -0.23231 -0.21861 -0.20271 -0.19773 -0.05719 -0.03057 0.02424 0.03995 0.08391 0.09546 0.10638 0.11434 0.12082 0.13965 0.14396 0.15043 0.16519 0.16593 0.17267 0.18012 0.18554 0.19609 0.20138 0.22544 0.24872 0.25508 0.26069 0.27322 0.28627 0.29336 0.30508 0.31769 0.33028 0.33335 0.35192 0.35502 0.38098 0.39092 0.39918 0.40673 0.41420 0.42139 0.42483 0.44474 0.47171 0.48171 0.49092 0.51809 0.57194 0.59528 0.60049 0.63125 0.64932 0.65597 0.69697 0.73304 0.74606 0.76459 0.78660 0.80944 0.85518 0.86374 0.89064 0.92385 0.94379 0.94594 0.97424 0.99660 1.02296 1.05589 1.06997 1.10243 1.12221 1.13405 1.13960 1.15433 1.18249 1.20641 1.26216 1.30903 1.35706 1.45596 1.66165 1.71126 22.31964 22.55187 22.58427 22.60091 22.63211 22.64806 22.67120 22.76587 31.53619 41.47488 41.51263 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 O O N C C C C C C C C H H H H H H H H H H H -0.439785 -0.459768 -0.015313 0.273149 0.388228 0.046066 0.022785 -0.495844 -0.545325 -0.824331 -0.819502 0.192552 0.252348 0.248142 0.223693 0.222599 0.272153 0.227076 0.280317 0.228304 0.376055 0.346400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.063730 -0.113368 -0.015313 0.273149 0.388228 0.046066 0.022785 -0.050943 -0.297183 -0.105886 -0.083805 0.00000 -2.46273179e-01 -9.37095493e-01 -5.77337431e-01 1.29695395e+02 -5.60537914e+00 1.11067941e+02 3.65505833e+00 2.81332241e+00 5.86606510e+01 -14.0466 -3.4226 -0.0008 -0.0002 0.0002 4.5309 73.9903 99.5825 118.3050 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 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 73.9818 99.5775 118.2987 137.9370 149.9728 201.5614 212.0054 277.0267 286.1742 302.6892 311.7873 340.2304 368.8267 470.7552 494.8019 519.4459 578.6275 598.4184 655.6020 733.7260 776.0544 862.3594 895.5636 925.2127 937.3328 997.1142 1017.9963 1041.9853 1052.0694 1074.3400 1173.6042 1177.6030 1220.0545 1236.1275 1258.9527 1297.6643 1331.9866 1382.7114 1395.7050 1399.4868 1415.9854 1451.3152 1461.8641 1474.3561 1477.3034 1482.0214 1485.9150 1560.0780 1604.3620 2953.7806 2955.1758 2974.5846 3026.3791 3049.6760 3059.8184 3097.2607 3112.4121 3126.9377 3555.2945 3584.4545 3.7616 3.3831 1.6742 1.3712 1.2084 4.4017 1.1276 2.3243 2.6081 1.5989 3.6577 1.9630 5.1805 5.0019 5.4933 3.2049 4.1932 5.0416 5.3880 4.7566 4.8038 3.6049 1.3611 1.9906 6.7078 1.5137 1.6676 1.5252 1.5539 2.5798 1.7340 1.3024 1.8876 1.4413 3.6365 1.5168 5.2722 1.7043 1.3055 1.9334 1.6318 1.3180 1.0754 1.1345 1.0467 1.8691 1.1036 5.9931 6.8953 1.0648 1.0404 1.0400 1.0980 1.0969 1.0925 1.1004 1.0941 1.0915 1.0665 1.0653 0.0121 0.0198 0.0138 0.0154 0.0160 0.1054 0.0299 0.1051 0.1258 0.0863 0.2095 0.1339 0.4152 0.6531 0.7924 0.5095 0.8272 1.0637 1.3644 1.5088 1.7046 1.5795 0.6432 1.0040 3.4723 0.8867 1.0182 0.9757 1.0134 1.7543 1.4072 1.0641 1.6555 1.2975 3.3959 1.5048 5.5112 1.9198 1.4983 2.2311 1.9277 1.6357 1.3541 1.4530 1.3459 2.4187 1.4357 8.5939 10.4570 5.4738 5.3534 5.4219 5.9251 6.0106 6.0266 6.2194 6.2444 6.2883 7.9424 8.0645 0.2983 1.8829 1.0149 1.5534 0.2294 9.6877 140.1973 7.5308 2.3965 73.7465 5.0308 46.6726 9.6964 7.1390 12.9437 7.3274 4.6862 3.4609 17.4828 0.6620 9.6244 19.9999 15.5585 1.3593 52.5243 5.9454 17.9985 4.7691 12.1404 60.5013 94.7290 83.4933 31.9659 8.7292 8.3370 4.2414 25.8685 60.1205 7.9960 45.9257 9.4244 3.5538 15.7472 29.3912 20.4935 20.9988 6.6099 12.1300 0.6089 64.7962 29.1939 29.3720 24.3891 16.9758 19.0643 7.8422 4.0517 23.8414 3.4273 40.8617 8 8 7 6 6 6 6 6 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