Gaussian 09 GINC-KIMIK2068 CBGUSER 000171562 EM64L-G09RevD.01 24-Sep-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 269.10586099999983 0 1 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1619.inp" -scrdir="/scratch/" chk=000171562.chk nprocshared=4 mem=3800MB #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 000171562 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 8 9 29 7 7 14 10 11 12 13 15 20 16 21 17 22 18 23 17 18 19 24 19 25 26 27 28 1.6243 1.6258 1.5058 1.7621 1.3611 0.9809 1.2547 1.2547 1.42 1.397 1.3971 1.395 1.3949 1.395 1.086 1.3949 1.0863 1.3948 1.0841 1.3949 1.0866 1.3947 1.3949 1.3947 1.0861 1.3949 1.086 1.087 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 5 5 6 1 1 10 2 2 12 8 8 15 8 8 16 9 9 17 9 9 18 7 7 17 10 10 19 11 11 19 12 12 14 13 13 14 15 15 16 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 9 29 6 14 14 10 11 11 12 13 13 15 20 20 16 21 21 17 22 22 18 23 23 17 18 18 19 24 24 19 25 25 14 26 26 14 27 27 16 28 28 100.9496 113.2792 106.8535 111.2142 104.3481 118.4345 125.4667 118.6271 122.0283 118.9846 118.9871 120.1662 120.1275 119.7063 119.977 120.0287 119.9942 120.1497 120.4364 119.4138 120.1359 120.364 119.5001 120.0033 121.9624 118.0323 119.998 120.2841 119.7178 120.0509 119.9497 119.9994 119.9988 119.9963 120.0049 120.0068 119.9983 119.9949 120.0023 117.9981 121.9995 120.0028 117.9621 122.0351 120.0025 120.0006 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 8 2 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 20 20 8 8 21 21 9 9 22 22 9 9 23 23 7 7 18 18 7 7 17 17 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 8 8 8 8 8 8 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 29 29 29 10 11 10 11 10 11 12 13 17 18 17 18 15 20 15 20 16 21 16 21 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 16 28 16 28 15 28 15 28 -168.8038 72.2187 -59.9991 -73.2431 47.2142 176.0066 129.3202 -50.7167 -124.2794 55.6836 0.0016 179.9647 -29.9994 149.9807 0.003 179.952 179.9751 -0.0758 179.9721 -0.0871 0.009 179.9497 -179.9726 0.018 -0.0094 179.9812 179.9854 -0.5411 0.0053 179.4788 -179.9822 -0.0397 -0.0021 179.9404 -0.0001 179.9663 -179.9414 0.025 0.0009 -179.9801 -179.9897 0.0292 -0.0065 179.8869 -179.5004 0.393 0.0 179.9913 -179.9428 0.0484 179.9535 0.0645 0.0045 -179.8845 -179.9503 0.0589 -0.0012 -179.9921 -0.0084 179.99 -179.9748 0.0236 0.008 -179.9904 179.989 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8410 LenP2D= 27182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00243 0.01013 0.01427 0.01939 0.01945 0.01959 0.02123 0.02141 0.02145 0.02151 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02163 0.02244 0.02292 0.02527 0.08667 0.10114 0.10744 0.12453 0.14042 0.15690 0.15999 0.15999 0.16000 0.16001 0.16002 0.16011 0.16028 0.16081 0.17613 0.20677 0.21442 0.22002 0.22037 0.22205 0.22830 0.23075 0.24068 0.24959 0.25050 0.25164 0.25513 0.27402 0.28462 0.35154 0.35163 0.35223 0.35242 0.35266 0.35274 0.35281 0.35322 0.35658 0.40050 0.41604 0.42211 0.42276 0.42389 0.42741 0.43031 0.46196 0.46318 0.46432 0.46489 0.46495 0.46637 0.46854 0.49992 0.51244 0.56687 0.69118 0.81531 0.86119 RFO step: Lambda=-1.22350911D-07. 1 2 3 0.00229551 0.00000506 0.00000000 0.00000191 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.37478 3.23946 3.00575 3.46451 2.65850 1.87204 2.44372 2.44459 2.79128 2.67326 2.67258 2.68334 2.68007 2.66843 2.07026 2.66717 2.06766 2.65847 2.06721 2.65299 2.06613 2.66954 2.67311 2.67255 2.06869 2.67510 2.06886 2.06574 2.06527 2.07006 1.66775 1.98955 1.86605 2.07455 1.78183 2.03694 2.18831 2.01059 2.16162 2.06151 2.06005 2.04917 2.11139 2.12261 2.15987 2.00842 2.11429 2.07627 2.09478 2.11208 2.07400 2.10047 2.10863 2.07665 2.09704 2.10944 2.09030 2.07440 2.11849 2.08076 2.07815 2.12426 2.09524 2.08966 2.09828 2.09767 2.08940 2.09611 2.08607 2.11470 2.08239 2.07471 2.12291 2.08555 2.10056 2.09133 2.09130 2.83158 0.64922 -1.62859 -1.11969 0.99808 -3.01602 2.07078 -1.06402 -2.47217 0.67621 -0.18002 2.96836 -0.45616 2.72253 0.00635 -3.13885 -3.13621 0.00177 -3.12937 0.02366 0.00539 -3.12476 3.13137 -0.02405 -0.00315 3.12461 -3.11509 0.01595 -0.01275 3.11828 3.11047 -0.03154 0.00492 -3.13710 -0.00189 -3.14061 3.12815 -0.01057 -0.00259 3.13768 -3.13028 0.00998 0.00982 -3.14104 -3.12114 0.01119 0.00570 3.14088 -3.13546 -0.00028 3.13862 0.00612 0.00074 -3.13176 3.13669 0.00137 -0.00861 3.13926 -0.00375 -3.14139 3.13496 -0.00268 0.00603 -3.13952 -3.13423 0.00341 -0.00010 -0.00005 0.00014 0.00003 -0.00001 0.00000 -0.00005 -0.00005 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00008 0.00003 0.00000 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00049 0.00007 0.00011 -0.00029 -0.00007 0.00002 0.00003 -0.00007 -0.00001 -0.00003 0.00013 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00010 0.00002 0.00002 0.00002 0.00008 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00040 0.00041 0.00052 0.00001 -0.00018 -0.00011 0.00047 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00008 -0.00027 0.00034 -0.00008 -0.00006 0.00004 0.00001 -0.00004 -0.00003 0.00007 0.00008 -0.00024 0.00016 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00006 0.00013 -0.00007 0.00000 0.00007 -0.00007 0.00003 0.00002 -0.00005 0.00124 0.00101 0.00121 0.00548 0.00499 0.00514 -0.00132 -0.00099 -0.00158 -0.00125 -0.00100 -0.00067 -0.00324 -0.00299 0.00002 0.00001 0.00005 0.00005 0.00024 0.00037 -0.00009 0.00004 -0.00032 -0.00047 0.00002 -0.00012 0.00034 0.00080 0.00008 0.00054 -0.00049 -0.00042 -0.00024 -0.00016 0.00016 0.00012 0.00003 -0.00001 -0.00002 -0.00003 0.00013 0.00012 0.00006 0.00009 -0.00040 -0.00037 0.00025 -0.00004 0.00018 -0.00012 -0.00004 -0.00008 -0.00004 -0.00007 -0.00012 0.00017 -0.00012 0.00017 -0.00015 -0.00007 -0.00012 -0.00004 0.00008 0.00000 0.00010 0.00002 -0.00007 0.00004 0.00007 0.00003 0.00014 0.00002 -0.00004 -0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00035 -0.00003 0.00009 -0.00023 -0.00030 -0.00017 -0.00002 0.00008 -0.00006 0.00000 -0.00002 0.00002 -0.00009 0.00006 0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00150 0.00160 0.00164 0.00060 0.00049 0.00024 0.00039 0.00024 0.00044 0.00030 0.00031 0.00017 -0.00155 -0.00113 -0.00004 -0.00003 0.00000 0.00001 -0.00007 -0.00019 0.00008 -0.00005 0.00016 0.00018 0.00001 0.00003 0.00046 0.00023 0.00002 -0.00021 -0.00026 -0.00021 0.00015 0.00020 -0.00018 -0.00007 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00019 0.00021 0.00005 -0.00031 0.00015 -0.00036 0.00010 -0.00013 0.00002 -0.00014 0.00001 0.00030 -0.00014 0.00031 -0.00013 0.00019 0.00006 0.00008 -0.00005 -0.00010 0.00003 -0.00012 0.00001 0.00023 -0.00045 0.00014 0.00014 -0.00015 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00011 -0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00010 0.00001 0.00004 0.00001 0.00007 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00041 -0.00044 0.00076 0.00049 0.00010 -0.00040 -0.00041 0.00030 -0.00006 0.00005 0.00000 -0.00003 -0.00007 0.00010 -0.00036 0.00040 -0.00006 -0.00007 0.00001 0.00006 -0.00004 -0.00004 0.00008 0.00008 -0.00025 0.00017 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00007 0.00014 -0.00008 0.00000 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00274 0.00260 0.00285 0.00608 0.00547 0.00538 -0.00093 -0.00075 -0.00114 -0.00095 -0.00069 -0.00050 -0.00479 -0.00412 -0.00002 -0.00002 0.00005 0.00006 0.00017 0.00018 -0.00002 -0.00001 -0.00016 -0.00028 0.00003 -0.00009 0.00080 0.00103 0.00010 0.00033 -0.00075 -0.00062 -0.00009 0.00004 -0.00002 0.00006 -0.00003 0.00005 -0.00001 -0.00001 0.00011 0.00011 0.00003 -0.00009 -0.00019 -0.00032 -0.00006 0.00011 -0.00019 -0.00002 -0.00017 -0.00005 -0.00018 -0.00006 0.00019 0.00002 0.00020 0.00003 0.00004 -0.00001 -0.00004 -0.00009 -0.00002 0.00003 -0.00002 0.00003 3.37501 3.23901 3.00589 3.46465 2.65835 1.87199 2.44369 2.44456 2.79126 2.67324 2.67253 2.68345 2.68001 2.66843 2.07023 2.66718 2.06764 2.65837 2.06722 2.65303 2.06613 2.66962 2.67304 2.67255 2.06869 2.67507 2.06885 2.06572 2.06527 2.07005 1.66734 1.98911 1.86681 2.07504 1.78193 2.03653 2.18790 2.01089 2.16157 2.06157 2.06005 2.04914 2.11132 2.12271 2.15951 2.00882 2.11423 2.07620 2.09479 2.11214 2.07396 2.10043 2.10871 2.07673 2.09679 2.10961 2.09032 2.07440 2.11847 2.08075 2.07813 2.12430 2.09524 2.08969 2.09825 2.09764 2.08946 2.09609 2.08600 2.11484 2.08231 2.07471 2.12295 2.08551 2.10060 2.09131 2.09126 2.83432 0.65182 -1.62575 -1.11361 1.00355 -3.01064 2.06985 -1.06477 -2.47331 0.67526 -0.18070 2.96786 -0.46095 2.71841 0.00632 -3.13887 -3.13616 0.00183 -3.12920 0.02384 0.00537 -3.12477 3.13121 -0.02434 -0.00312 3.12452 -3.11429 0.01697 -0.01265 3.11861 3.10973 -0.03216 0.00483 -3.13706 -0.00191 -3.14055 3.12812 -0.01052 -0.00260 3.13766 -3.13017 0.01009 0.00985 -3.14113 -3.12133 0.01087 0.00564 3.14099 -3.13565 -0.00030 3.13845 0.00607 0.00055 -3.13182 3.13688 0.00139 -0.00841 3.13929 -0.00371 -3.14140 3.13492 -0.00277 0.00601 -3.13949 -3.13425 0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000022 0.007967 0.002295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.653116e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 8 9 29 7 7 14 10 11 12 13 15 20 16 21 17 22 18 23 17 18 19 24 19 25 26 27 28 1.7859 1.7142 1.5906 1.8333 1.4068 0.9906 1.2932 1.2936 1.4771 1.4146 1.4143 1.42 1.4182 1.4121 1.0955 1.4114 1.0942 1.4068 1.0939 1.4039 1.0933 1.4127 1.4146 1.4143 1.0947 1.4156 1.0948 1.0931 1.0929 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 5 5 6 1 1 10 2 2 12 8 8 15 8 8 16 9 9 17 9 9 18 7 7 17 10 10 19 11 11 19 12 12 14 13 13 14 15 15 16 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 9 29 6 14 14 10 11 11 12 13 13 15 20 20 16 21 21 17 22 22 18 23 23 17 18 18 19 24 24 19 25 25 14 26 26 14 27 27 16 28 28 95.5549 113.9929 106.9168 118.863 102.0911 116.7078 125.3808 115.1981 123.8519 118.116 118.0321 117.4086 120.9739 121.6163 123.7515 115.074 121.1398 118.9617 120.0218 121.0132 118.8317 120.3479 120.8155 118.9835 120.1517 120.862 119.7656 118.8541 121.3803 119.219 119.0693 121.7114 120.0485 119.7289 120.2224 120.1875 119.714 120.0984 119.5229 121.1631 119.3119 118.8721 121.6338 119.4931 120.353 119.8242 119.8224 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 8 2 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 20 20 8 8 21 21 9 9 22 22 9 9 23 23 7 7 18 18 7 7 17 17 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 8 8 8 8 8 8 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 9 29 29 29 10 11 10 11 10 11 12 13 17 18 17 18 15 20 15 20 16 21 16 21 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 16 28 16 28 15 28 15 162.2375 37.1973 -93.3115 -64.1532 57.1855 -172.8054 118.647 -60.964 -141.645 38.7439 -10.3142 170.0747 -26.136 155.9894 0.3638 -179.8429 -179.6917 0.1015 -179.2996 1.3558 0.3088 -179.0358 179.4142 -1.3782 -0.1804 179.0272 -178.4815 0.9136 -0.7308 178.6643 178.2171 -1.8072 0.2817 -179.7425 -0.1083 -179.9437 179.2296 -0.6059 -0.1482 179.7756 -179.352 0.5718 0.5628 -179.9683 -178.8279 0.641 0.3264 179.9591 -179.6488 -0.016 179.8297 0.3509 0.0421 -179.4367 179.719 0.0782 -0.4931 179.8661 -0.2146 -179.9882 179.62 -0.1536 0.3454 -179.881 -179.5781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 269.10586099999983 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624281 0.000000 1.625808 2.506938 0.000000 1.505809 2.615149 2.585048 0.000000 7.152620 6.276121 8.623910 7.248455 0.000000 7.494847 6.275077 8.729492 7.951207 2.195135 0.000000 6.646111 5.570837 8.001496 6.955808 1.254736 1.254737 0.000000 1.762087 2.720816 2.677327 2.810558 7.140392 7.498576 6.677270 0.000000 2.656369 1.361071 3.829105 3.355660 4.941795 4.940691 4.209766 3.279981 0.000000 2.744181 3.856038 3.781839 3.183215 7.216509 7.916421 6.979695 1.396995 4.172529 0.000000 2.743737 3.179273 3.163902 4.065469 7.492744 7.497873 6.868211 1.397090 3.665206 2.416160 0.000000 3.073209 2.386593 4.563723 3.245235 4.122671 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5.478159 6.017827 6.660485 1.394740 1.394937 6.124620 6.611652 0.000000 2.892816 4.131026 4.048837 2.774987 7.231926 8.181664 7.138420 2.160581 4.429180 1.086003 3.404201 3.968452 5.646768 6.034532 2.147861 3.875675 4.914111 6.347029 3.396080 0.000000 2.890827 2.927603 2.954599 4.369586 7.717276 7.446401 6.943663 2.160173 3.539276 3.404014 1.086331 4.437853 3.899002 5.675676 3.876270 2.149034 5.434878 5.004543 3.397212 4.307741 0.000000 2.773305 2.661589 4.356021 2.508822 4.752390 5.663879 4.567840 3.323227 2.173078 3.509654 4.338345 1.084079 3.411118 3.384520 4.619220 5.276296 2.131224 3.873228 5.394135 3.244594 4.703258 0.000000 4.168461 2.634901 4.725640 5.209265 5.679949 4.775461 4.586400 4.602188 2.157540 5.742687 4.334584 3.402637 1.086604 3.398880 6.507882 5.306876 3.876369 2.151564 6.320134 6.257303 3.722088 4.316698 0.000000 4.898350 5.916918 5.830550 5.185165 7.959718 8.848384 7.926244 3.403564 6.006475 2.154179 3.876092 5.592865 6.910214 7.058978 1.086123 3.400259 6.177149 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7.966454 0.000000 2.265747 2.876343 0.980921 2.836019 9.059306 9.139596 8.425796 3.605751 4.227016 4.655930 4.118660 4.986182 5.147538 7.008056 5.853645 5.436020 6.362717 6.489957 6.180700 4.787737 3.808272 4.764565 5.031560 6.723945 6.068464 7.054143 7.258920 7.225641 0.000000 0.5605748 0.2017693 0.1771287 -18.74159 -14.21440 -10.00961 -9.97481 -9.94711 -9.94497 -9.94366 -9.94199 -9.94086 -9.93918 -9.93685 -9.93484 -9.93484 -9.93416 -6.49605 -4.71268 -4.71230 -4.70908 -1.14403 -1.05321 -0.99044 -0.97320 -0.92028 -0.83659 -0.82278 -0.76648 -0.73309 -0.72278 -0.71469 -0.67979 -0.62722 -0.60085 -0.58628 -0.57921 -0.55643 -0.53949 -0.51560 -0.49430 -0.49037 -0.47787 -0.46256 -0.44503 -0.43347 -0.43169 -0.42785 -0.41462 -0.41142 -0.40754 -0.40639 -0.38790 -0.36795 -0.36681 -0.35176 -0.34437 -0.33617 -0.33446 -0.32290 -0.31123 -0.27419 -0.27098 -0.26343 -0.26175 -0.26015 -0.25968 -0.25429 -0.24948 -0.23347 -0.13178 -0.08919 -0.07171 -0.06568 -0.04207 -0.00456 0.02757 0.04422 0.06753 0.06941 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9.083879 9.032929 0.000000 2.316471 2.811513 0.990642 3.134118 8.830796 8.965069 8.223970 3.681877 4.081536 4.856154 4.046430 4.760689 5.035075 6.772474 6.046209 5.419305 6.115312 6.329918 6.279434 5.045061 3.576934 4.482933 4.964852 6.975229 5.994877 6.830553 7.164966 7.335310 0.000000 0.6270135 0.1579852 0.1478955 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8150 LenP2D= 25980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1233.48077066380 -1233.55582030580 -0.075049641997 -1226.95489686646 6.600923439345 -1233.65775194243 -6.702855075974 -1233.90545696066 -0.247705018232 -1233.88140828911 0.024048671551 -1234.05939341399 -0.177985124875 -1234.09052304640 -0.031129632417 -1234.08923845551 0.001284590890 -1234.08327162203 0.005966833482 -1234.09550549587 -0.012233873840 -1234.09613693150 -0.000631435627 -1234.09613973274 -0.000002801243 -1234.09612202956 0.000017703182 -1234.09612192721 0.000000102349 -1234.09612241914 -0.000000491932 -1234.09612243095 -0.000000011808 -1234.09612257610 -0.000000145153 -1234.09612259104 -0.000000014941 -1234.09612259214 -0.000000001092 -1234.09612259226 -0.000000000129 -1234.09612259227 -0.000000000010 -1234.09612259 22 1.230725400835e+03 -5.962712678844e+03 1.965913307421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 498073600 MDV= 212985549 LenX= 212985549 LenY= 212937584 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99949139e+00 -3.25063699e-01 1.09797326e+00 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035111333 -0.020627096 0.001497061 -0.033251607 0.021362143 0.052793173 0.030395233 0.017291038 0.035948145 -0.008077571 0.024522840 -0.086718797 -0.006571121 -0.014174270 -0.050049383 -0.026881280 -0.003844246 0.045251701 -0.000818460 -0.000468767 -0.000315621 0.003617466 -0.019299451 0.004193204 -0.012067336 -0.006176402 -0.005590164 -0.000203365 0.003721554 -0.013616291 -0.001370112 0.003611598 0.012543405 -0.006955916 -0.006938650 -0.013850219 -0.001348331 0.003086008 0.011872662 0.018315990 0.009844575 0.002233653 0.001548068 -0.005288183 -0.008301963 -0.000017571 -0.002214190 0.010559849 0.006202754 -0.000387540 -0.014225546 0.000130371 0.004497007 0.016772950 0.003069999 -0.011141024 0.000997545 -0.000498718 0.004680194 -0.005642729 -0.000883218 0.004159331 0.005011454 0.005930692 0.004200481 -0.004118307 0.002938892 0.002405093 0.003584644 0.000991067 -0.002843291 -0.005022611 0.000252491 -0.001785917 0.005694485 -0.005707202 -0.003131960 -0.001697087 -0.005887346 -0.003114916 -0.000165352 0.001557091 -0.006225426 0.000832325 0.000477704 0.004279467 -0.000472185 0.086718797 0.017093962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.13539950777 -1234.13542381182 -0.000024304052 -1234.13542305578 0.000000756041 -1234.13542401043 -0.000000954646 -1234.13542397690 0.000000033522 -1234.13542405636 -0.000000079455 -1234.13542406222 -0.000000005862 -1234.13542406249 -0.000000000271 -1234.13542406254 -0.000000000042 -1234.13542406256 -0.000000000025 -1234.13542406 10 1.228961038917e+03 -5.827332393077e+03 1.899635598091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 498073600 MDV= 212985549 LenX= 212985549 LenY= 212937584 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.524750 -18.825619 -18.819451 -18.794726 -18.794681 -18.771041 -14.206274 -10.004426 -9.973806 -9.962138 -9.948127 -9.947988 -9.943621 -9.942601 -9.941770 -9.941687 -9.941336 -9.937152 -9.933427 -6.495303 -4.712360 -4.712276 -4.709225 -1.103442 -1.002342 -0.967611 -0.947850 -0.907909 -0.817927 -0.815201 -0.741290 -0.724074 -0.712809 -0.712569 -0.655028 -0.618196 -0.589799 -0.583981 -0.565803 -0.543975 -0.517118 -0.504743 -0.488833 -0.463789 -0.462149 -0.458861 -0.439305 -0.429026 -0.424007 -0.422387 -0.413242 -0.409294 -0.408339 -0.397938 -0.385113 -0.364563 -0.357517 -0.347519 -0.340588 -0.335861 -0.332368 -0.322219 -0.307038 -0.274727 -0.267944 -0.265429 -0.262615 -0.260103 -0.256945 -0.252042 -0.237464 -0.233218 -0.133409 -0.096873 -0.073227 -0.068076 -0.062602 -0.043278 -0.010658 0.015183 0.049440 0.053995 0.062124 0.071042 0.079063 0.097011 0.097948 0.108448 0.117775 0.119816 0.130994 0.134287 0.141064 0.144430 0.160767 0.163925 0.184654 0.188885 0.192200 0.210653 0.222506 0.234251 0.236028 0.244882 0.250354 0.261432 0.274047 0.288850 0.299849 0.309316 0.313486 0.315944 0.319272 0.321931 0.326879 0.331279 0.338559 0.343345 0.350723 0.355278 0.361030 0.373901 0.375444 0.377201 0.381400 0.384336 0.398552 0.404819 0.408540 0.415658 0.422995 0.428872 0.436400 0.443509 0.449658 0.468190 0.485005 0.499490 0.530570 0.534478 0.539570 0.564040 0.567283 0.578410 0.586321 0.589957 0.601435 0.616446 0.621566 0.627547 0.634961 0.642039 0.674893 0.680666 0.690433 0.696005 0.709653 0.723131 0.734541 0.744076 0.773633 0.810798 0.814687 0.824978 0.850564 0.859167 0.876511 0.882044 0.891067 0.900755 0.908783 0.927012 0.946483 0.975925 0.988781 1.016668 1.031226 1.042095 1.070663 1.096304 1.103702 1.144711 1.182917 1.222726 1.255996 1.293786 1.343566 1.363482 1.423936 1.452646 1.495879 1.536717 1.555200 1.727819 1.747007 4.632797 4.664543 4.753655 6.273807 22.226933 22.279599 22.499800 22.504406 22.518564 22.545623 22.589841 22.603158 22.639349 22.676801 22.735878 22.741805 31.348177 41.415332 41.450819 41.476441 41.528195 41.559286 166.641084 106.132934 29.116437 29.117423 29.116739 29.117128 29.118502 22.046908 15.957752 15.954720 15.953604 15.954740 15.955153 15.956131 15.954617 15.954494 15.955820 15.955901 15.954441 15.954138 15.607399 14.670186 14.675085 14.675430 2.492643 2.530298 2.702852 2.816835 2.820690 1.615216 1.533162 1.922867 1.715825 1.622946 1.638692 2.085932 2.066467 1.516532 1.482259 1.772976 1.791787 1.561759 1.270779 2.355637 1.696583 1.772328 1.679340 1.445447 2.129116 1.613756 1.364247 1.816027 1.409404 1.256546 1.631369 1.571284 1.024252 1.898705 1.634757 1.521610 1.701834 1.862722 1.857153 2.196364 1.632663 1.981529 2.105759 1.224547 1.958985 1.633419 2.378285 1.732160 2.578491 2.479025 1.692670 1.393105 1.561947 3.063376 1.960435 2.234382 2.344012 2.012660 1.899065 2.462722 1.862665 1.940750 1.602765 2.275865 1.316880 1.346173 1.707657 1.469812 1.377880 1.463913 1.543038 2.184727 2.256113 1.311627 1.185268 1.292646 2.021198 1.630883 1.420967 1.515338 1.373770 1.864719 1.577292 1.438028 1.480530 1.542554 1.411132 1.443259 1.882308 1.630528 1.501902 1.699136 1.915238 1.769231 1.508897 1.556176 1.644216 1.695474 1.660986 1.959534 2.404119 1.904501 1.772906 2.156422 2.280540 2.072736 2.123446 2.065850 2.207917 1.840516 1.667479 2.073547 2.068804 1.904065 2.376292 2.058445 2.345462 2.556062 2.473125 2.174525 2.724810 3.478179 2.570724 2.556176 2.024301 2.616707 2.089787 2.279435 2.365619 2.642331 2.672767 2.463530 2.382019 2.556824 2.518559 2.592807 2.493574 2.541766 2.614369 2.647275 2.662525 2.675406 2.758220 2.860323 2.770041 2.736307 2.828875 2.839662 2.936985 2.860168 2.905734 2.961290 3.042261 3.050854 2.922019 3.052326 2.706115 2.983127 2.644536 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-0.000003493 0.000060460 -0.000067181 -0.000022164 0.000026039 -0.000063097 0.000044262 -0.000017464 0.000011903 -0.000022137 -0.000015951 0.000034134 -0.000010202 -0.000057305 0.000018280 -0.000031022 0.000009694 0.000003520 -0.000025005 0.000009901 0.000007661 0.000047291 -0.000003659 -0.000003272 0.000015161 0.000010322 -0.000009585 -0.000002304 0.000040094 0.000003108 -0.000012344 -0.000019373 -0.000006451 -0.000016443 -0.000000951 0.000020388 0.000006507 -0.000001137 -0.000007909 0.000012333 0.000003393 0.000007084 -0.000015486 0.000012886 -0.000015526 0.000007819 0.000006431 0.000009389 -0.000003445 0.000001904 -0.000005686 0.000013393 0.000004022 0.000006906 -0.000003997 -0.000012450 -0.000011551 0.000011822 0.000004182 0.000007862 0.000002571 -0.000000485 0.000007195 0.000008648 -0.000008365 -0.000001316 -0.000003992 269.10586099999983 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000171562 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.10586099999983 0 1 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2521.inp" -scrdir="/scratch/" chk=000171562-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 000171562 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000243 0.000059 0.089749 0.031727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.540337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.6002905487 218 508 218 72 72 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 29 29 29 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 0 0 0 0 0 0 269.10586099999983 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.785860 0.000000 1.714247 2.592416 0.000000 1.590575 2.833599 2.846219 0.000000 7.448436 6.402644 8.812519 7.128717 0.000000 7.786102 6.362771 8.941152 7.923783 2.282420 0.000000 6.933737 5.671318 8.196100 6.883774 1.293159 1.293621 0.000000 1.833339 2.907891 2.759781 2.917577 8.168320 8.364687 7.608174 0.000000 2.842148 1.406818 3.950560 3.363940 5.008647 5.008436 4.268110 3.800769 0.000000 2.783891 3.947010 3.971705 3.212650 8.196901 8.647684 7.806050 1.414629 4.511242 0.000000 2.833737 3.445297 3.104419 4.197159 8.994413 8.861649 8.276975 1.414266 4.453179 2.469602 0.000000 3.295267 2.493024 4.668613 3.121940 4.184066 4.812395 3.782603 4.343761 1.419964 4.688326 5.306916 0.000000 4.054670 2.383608 4.932662 4.766882 4.804130 4.177175 3.774798 4.725619 1.418230 5.487028 5.053556 2.471941 0.000000 5.487712 4.194623 6.723572 5.548449 2.377885 2.377233 1.477082 6.223956 2.791029 6.540688 6.895504 2.435837 2.426867 0.000000 4.105357 5.115392 5.101388 4.619916 9.052955 9.392128 8.642503 2.435091 5.630442 1.412074 2.839969 5.872720 6.412349 7.463912 0.000000 4.137471 4.740690 4.461306 5.346007 9.777828 9.589717 9.068771 2.432571 5.584329 2.836669 1.411404 6.374616 6.048377 7.775779 2.455075 0.000000 4.686443 3.751492 6.059202 4.424811 2.777629 3.652134 2.492899 5.575103 2.435426 5.766730 6.487177 1.406802 2.835139 1.412662 6.821943 7.437891 0.000000 5.250440 3.683041 6.265065 5.706809 3.652889 2.773934 2.492603 5.882296 2.441158 6.438546 6.286829 2.849514 1.403902 1.414550 7.298428 7.166672 2.469276 0.000000 4.637989 5.439081 5.298375 5.516707 9.801993 9.835051 9.234282 2.805270 6.089020 2.448270 2.450568 6.615331 6.656897 8.030400 1.414255 1.415601 7.583392 7.626786 0.000000 2.887814 4.139471 4.280261 2.734110 7.784666 8.516968 7.554975 2.179947 4.519447 1.095536 3.456467 4.364521 5.646794 6.347010 2.188210 3.932028 5.389264 6.476586 3.447669 0.000000 2.977669 3.261445 2.745848 4.514174 9.210370 8.899284 8.395539 2.181976 4.421717 3.457510 1.094160 5.477051 4.886089 6.981426 3.934020 2.184367 6.682845 6.211991 3.447048 4.353774 0.000000 2.946150 2.760186 4.386897 2.291435 4.852201 5.787371 4.670741 4.136657 2.184813 4.342126 5.296931 1.093922 3.459680 3.434848 5.627506 6.388527 2.180508 3.943206 6.526411 3.824763 5.559127 0.000000 4.278587 2.561932 4.846803 5.282545 5.785981 4.857280 4.671671 4.789172 2.168727 5.731884 4.810739 3.450366 1.093347 3.431300 6.555665 5.773141 3.928028 2.182864 6.571259 6.077642 4.456005 4.345321 0.000000 4.957591 6.000944 6.054288 5.206544 9.313844 9.814691 9.025288 3.429008 6.373549 2.173811 3.934668 6.424768 7.174485 7.951301 1.094705 3.447265 7.253846 7.932553 2.181075 2.519440 5.028707 6.116155 7.413932 0.000000 5.006408 5.430336 5.081820 6.320805 10.534472 10.149424 9.740151 3.426961 6.303243 3.931446 2.173120 7.224866 6.592561 8.466268 3.446288 1.094792 8.259226 7.718630 2.181030 5.026790 2.514615 7.323935 6.155752 4.350904 0.000000 5.354402 4.665541 6.790949 4.792379 2.431914 3.974235 2.689931 6.249834 3.438027 6.252802 7.284506 2.183032 3.927863 2.168543 7.299179 8.195701 1.093140 3.448778 8.200025 5.707915 7.566954 2.533651 5.020941 7.597861 9.076267 0.000000 6.203131 4.567300 7.109722 6.763387 3.975999 2.429984 2.691793 6.721887 3.444042 7.309086 6.964921 3.942015 2.185135 2.171995 8.062240 7.754647 3.449550 1.092892 8.264596 7.427330 6.822759 5.035768 2.546436 8.701786 8.193247 4.334089 0.000000 5.733346 6.488683 6.350802 6.578029 10.574109 10.556576 10.011647 3.900697 7.083913 3.439270 3.440888 7.599665 7.560675 8.877477 2.177395 2.178587 8.491025 8.463749 1.095427 4.353109 4.351030 7.537797 7.439797 2.510089 2.509400 9.083879 9.032929 0.000000 2.316471 2.811513 0.990643 3.134117 8.830796 8.965069 8.223970 3.681877 4.081536 4.856154 4.046429 4.760689 5.035075 6.772473 6.046209 5.419305 6.115312 6.329918 6.279434 5.045061 3.576934 4.482933 4.964853 6.975229 5.994877 6.830554 7.164966 7.335310 0.000000 C12H10NO5P 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 0 0 0 0 0 0 269.10586099999983 AuxInfo=1/0/N:19,15,16,10,11,17,18,12,13,14,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1,19.4/rA:29P4OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s2;s8;s8;s9;s9;s7;s10;s11;s12s14;s13s14;s15s16;s10;s11;s12;s13;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6270134 0.1579851 0.1478955 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= 9591 NPrTT= 49256 LenC2= 8150 LenP2D= 25980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1233.50021196924 -1233.59474371128 -0.094531742038 -1231.18049512656 2.414248584721 -1233.79329764903 -2.612802522475 -1233.99345115336 -0.200153504332 -1233.58677412798 0.406677025386 -1234.07573393725 -0.488959809274 -1234.11641156884 -0.040677631589 -1234.12971562027 -0.013304051432 -1234.13514116706 -0.005425546784 -1234.13542878376 -0.000287616708 -1234.13544366201 -0.000014878243 -1234.13544480649 -0.000001144485 -1234.13541169176 0.000033114728 -1234.13538912753 0.000022564234 -1234.13541366423 -0.000024536699 -1234.13541435733 -0.000000693097 -1234.13541437225 -0.000000014923 -1234.13541461395 -0.000000241697 -1234.13541463002 -0.000000016074 -1234.13541463113 -0.000000001110 -1234.13541463120 -0.000000000075 -1234.13541463117 0.000000000034 -1234.13541463 23 1.228961177456e+03 -5.827332728407e+03 1.899635845771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 5.80D+02 1.87D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 3.98D+02 4.13D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 1.21D+00 1.06D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 1.14D-03 3.64D-03. 79 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 2.31D-07 5.46D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 1.99D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 6.28D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.113 -1.998 142.357 -14.822 -3.936 169.301 407.340 -28.990 266.715 -51.439 -28.795 455.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.900S 2017-09-24T17:13:11.000+02:00 -76.52474 -18.82561 -18.81945 -18.79472 -18.79468 -18.77102 -14.20627 -10.00442 -9.97380 -9.96214 -9.94813 -9.94800 -9.94363 -9.94260 -9.94177 -9.94169 -9.94134 -9.93715 -9.93343 -6.49529 -4.71235 -4.71227 -4.70922 -1.10344 -1.00234 -0.96761 -0.94785 -0.90790 -0.81793 -0.81521 -0.74129 -0.72407 -0.71281 -0.71257 -0.65503 -0.61819 -0.58980 -0.58398 -0.56580 -0.54397 -0.51712 -0.50475 -0.48883 -0.46378 -0.46215 -0.45886 -0.43931 -0.42902 -0.42401 -0.42238 -0.41324 -0.40930 -0.40834 -0.39794 -0.38511 -0.36457 -0.35751 -0.34752 -0.34059 -0.33586 -0.33236 -0.32221 -0.30704 -0.27472 -0.26793 -0.26542 -0.26261 -0.26010 -0.25694 -0.25204 -0.23746 -0.23321 -0.13341 -0.09687 -0.07322 -0.06807 -0.06260 -0.04328 -0.01063 0.01520 0.04942 0.05400 0.06213 0.07106 0.07906 0.09699 0.09794 0.10844 0.11777 0.11983 0.13099 0.13429 0.14106 0.14444 0.16078 0.16393 0.18464 0.18890 0.19218 0.21066 0.22251 0.23424 0.23604 0.24488 0.25041 0.26147 0.27411 0.28886 0.29981 0.30932 0.31350 0.31594 0.31928 0.32197 0.32685 0.33129 0.33857 0.34330 0.35075 0.35529 0.36101 0.37385 0.37546 0.37719 0.38138 0.38431 0.39860 0.40481 0.40853 0.41564 0.42299 0.42889 0.43638 0.44348 0.44966 0.46823 0.48505 0.49953 0.53060 0.53445 0.53955 0.56406 0.56729 0.57842 0.58632 0.58996 0.60142 0.61646 0.62155 0.62747 0.63494 0.64202 0.67491 0.68071 0.69049 0.69599 0.70966 0.72318 0.73456 0.74410 0.77364 0.81079 0.81471 0.82499 0.85063 0.85915 0.87652 0.88201 0.89108 0.90077 0.90877 0.92701 0.94651 0.97592 0.98885 1.01658 1.03118 1.04215 1.07065 1.09628 1.10371 1.14471 1.18297 1.22270 1.25609 1.29381 1.34363 1.36348 1.42395 1.45264 1.49586 1.53673 1.55520 1.72780 1.74701 4.63283 4.66455 4.75367 6.27383 22.22694 22.27959 22.49980 22.50440 22.51856 22.54563 22.58985 22.60315 22.63935 22.67681 22.73587 22.74181 31.34818 41.41534 41.45082 41.47646 41.52821 41.55929 166.64109 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 24 25 26 27 28 29 P O O O O O N C C C C C C C C C C C C H H H H H H H H H H 1.240518 -0.519474 -0.660681 -0.599674 -0.213794 -0.216265 0.021276 -0.155882 0.349621 -0.288591 -0.238299 -0.302786 -0.341778 0.382205 -0.199717 -0.208095 -0.341450 -0.332416 -0.213584 0.281125 0.274094 0.312486 0.263901 0.243949 0.242614 0.287676 0.289218 0.241240 0.402565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O N C C C C C C C C C C C C 1.240518 -0.519474 -0.258116 -0.599674 -0.213794 -0.216265 0.021276 -0.155882 0.349621 -0.007466 0.035795 0.009700 -0.077877 0.382205 0.044232 0.034519 -0.053774 -0.043198 0.027656 0.00000 2.78277246e+00 2.89562958e-01 -9.50740316e-01 2.39113411e+02 -1.99798767e+00 1.42357306e+02 -1.48219157e+01 -3.93581037e+00 1.69300504e+02 -4.5868 -0.0015 -0.0009 -0.0002 4.9596 9.6636 14.5124 19.9904 27.4251 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4623 19.9385 27.3989 70.7823 71.6034 100.9704 127.5721 133.8679 178.8423 197.6974 210.1903 252.7894 272.2097 295.4193 309.5563 345.3629 379.7012 396.6694 409.5149 416.0344 453.5488 486.3741 498.6847 511.3510 558.7566 609.6674 624.8331 656.5480 666.7493 685.3039 698.0112 731.1400 734.9635 766.0323 776.0032 832.9506 837.7731 860.1194 870.4584 939.2348 982.9839 985.9152 986.8258 995.3024 999.2094 1010.0779 1013.9266 1024.3685 1037.1842 1085.4908 1093.5626 1104.7102 1108.2538 1167.3882 1178.9187 1192.3448 1206.1959 1223.9241 1292.9514 1317.3141 1356.3298 1385.0846 1396.7084 1429.1322 1431.2301 1468.0462 1473.3510 1588.8997 1589.8221 1596.1437 1603.3105 3137.9138 3146.2567 3155.9135 3161.2828 3166.8882 3169.8189 3176.8411 3184.1785 3189.7818 3601.1743 7.7363 4.9889 4.1244 7.3928 7.7450 8.7181 7.3146 5.9648 2.5636 9.8499 6.4390 6.8668 6.5213 2.6223 5.3358 3.9781 6.2863 2.8145 8.2955 3.0280 7.2360 4.0608 4.0139 6.1557 7.9342 6.4820 7.5050 9.2652 4.8386 7.1954 2.1410 6.4964 4.8552 1.6871 8.8916 5.6348 1.3384 1.2498 1.5669 1.3575 1.3362 5.6625 1.3884 1.3626 2.9025 1.3427 1.9842 1.9657 3.6962 1.6942 3.1298 2.2874 1.4694 1.5389 1.0559 1.1525 2.9436 6.1217 1.2854 1.3036 7.8757 9.1632 10.0526 4.0010 2.1489 2.0349 2.3715 7.7256 6.2181 5.7941 6.5305 1.0860 1.0893 1.0929 1.0914 1.0970 1.0890 1.1014 1.0955 1.0974 1.0661 0.0010 0.0012 0.0018 0.0218 0.0234 0.0524 0.0701 0.0630 0.0483 0.2268 0.1676 0.2585 0.2847 0.1348 0.3013 0.2796 0.5340 0.2609 0.8197 0.3088 0.8770 0.5660 0.5881 0.9483 1.4595 1.4195 1.7264 2.3531 1.2673 1.9910 0.6146 2.0461 1.5452 0.5833 3.1547 2.3034 0.5535 0.5448 0.6995 0.7056 0.7607 3.2429 0.7966 0.7953 1.7074 0.8071 1.2019 1.2153 2.3427 1.1761 2.2052 1.6447 1.0634 1.2357 0.8647 0.9654 2.5233 5.4030 1.2661 1.3328 8.5363 10.3574 11.5542 4.8146 2.5935 2.5839 3.0331 11.4914 9.2598 8.6972 9.8907 6.3001 6.3529 6.4132 6.4264 6.4824 6.4467 6.5493 6.5439 6.5789 8.1458 0.6316 0.1806 0.1897 0.6237 1.0159 1.9482 0.8958 2.1815 41.1866 1.0410 3.5236 21.2357 3.6608 42.4748 4.5188 39.0402 84.1088 0.2110 27.8739 0.3065 63.5522 6.5437 33.7611 74.4188 58.5050 0.6452 20.4794 70.8942 20.1064 105.9381 98.3886 262.9227 9.1417 17.0183 16.3134 209.1563 15.1596 0.7533 84.7645 0.8552 0.9722 9.3043 0.0455 0.7319 8.9526 1.2768 60.9892 51.6091 68.2558 2.9384 26.1434 101.3038 12.1988 302.2347 0.3676 20.4413 212.3399 339.9415 0.2158 4.2669 85.9921 1.1270 30.9136 30.4064 18.3266 5.7937 114.6710 43.9076 1.9259 2.4733 195.9775 0.6017 3.6299 6.3732 4.4770 9.9836 1.0732 16.7756 0.8967 2.8333 88.5130 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 -0.09 -0.01 0.01 -0.18 -0.01 0.09 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