Gaussian 09 GINC-KIMIK2022 CBGUSER 000015716 EM64L-G09RevD.01 21-Apr-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 108.0963 0 1 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15181.inp" -scrdir="/scratch/" chk=000015716.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015716 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 2 4 7 10 3 11 12 6 8 13 5 14 15 6 9 16 17 18 19 20 21 22 23 24 25 1.5336 1.5385 1.5278 1.0979 1.5391 1.0988 1.0969 1.507 1.5305 1.0978 1.5086 1.0974 1.0977 1.3442 1.5004 1.0877 1.095 1.0953 1.0952 1.096 1.0953 1.0953 1.0951 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 2 2 2 4 4 7 1 1 1 3 3 11 2 2 2 6 6 8 1 1 1 5 5 14 4 4 6 3 3 5 1 1 1 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 3 11 12 11 12 12 6 8 13 8 13 13 5 14 15 14 15 15 6 9 9 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.4335 111.0346 108.7106 110.6658 108.4378 107.4538 111.9538 109.018 110.4386 108.7784 110.1762 106.2933 112.4267 111.6071 107.3956 109.7861 107.8862 107.5196 113.7336 108.3368 110.1394 109.4725 108.0624 106.8778 122.1353 116.0474 121.8155 124.1358 116.3464 119.512 110.7388 111.3751 110.718 108.0582 107.8489 107.9684 110.8679 111.9483 110.7228 107.6406 107.5217 107.9617 112.2013 110.3024 110.2399 107.7235 107.7113 108.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 4 4 4 7 7 7 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 8 8 13 13 2 2 2 6 6 6 13 13 13 1 1 14 14 15 15 4 4 9 9 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 6 8 13 6 8 13 6 8 13 5 16 5 16 5 16 20 21 22 20 21 22 20 21 22 6 9 6 9 6 9 3 16 3 16 23 24 25 23 24 25 58.3017 -62.0996 -178.5318 -178.5524 61.0463 -55.3859 -60.5489 179.0499 62.6177 -43.639 -165.6006 77.8271 -166.9991 71.0392 -45.533 75.3774 -46.5842 -163.1565 179.1786 -60.5469 59.6 -57.8091 62.4653 -177.3877 60.4156 -179.31 -59.163 -42.3844 81.4883 -160.9056 78.1563 -157.9711 -40.3649 -165.6991 -41.8264 75.7797 12.7467 -166.3746 -112.1318 68.7469 130.979 -48.1423 175.9247 -63.8577 56.6686 -58.7255 61.4921 -177.9817 58.3933 178.6109 -60.8628 14.6594 -165.8229 135.99 -44.4923 -107.956 71.5617 1.3521 -179.5528 -178.1379 0.9572 -178.8062 61.09 -58.7607 0.7132 -119.3906 120.7587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3666 LenP2D= 13152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.48D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00335 0.00397 0.00573 0.00676 0.01116 0.01229 0.01644 0.02976 0.03122 0.03888 0.04285 0.04519 0.04695 0.04984 0.05428 0.05483 0.05525 0.05535 0.05561 0.05867 0.06034 0.07056 0.07181 0.08253 0.08320 0.09508 0.10527 0.14474 0.15103 0.15432 0.15964 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16179 0.16382 0.17829 0.18608 0.22999 0.24978 0.27579 0.27960 0.28220 0.29335 0.30319 0.30588 0.31683 0.33232 0.33684 0.33863 0.33946 0.33966 0.34040 0.34105 0.34136 0.34184 0.34215 0.34221 0.34232 0.34249 0.34295 0.34462 0.34969 0.36488 0.56198 RFO step: Lambda=-2.06534457D-08. 1 2 0.00078791 0.00000053 0.00000051 0.00000028 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 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 A48 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 D67 2.92672 2.92588 2.91570 2.09828 2.93346 2.09728 2.09476 2.87687 2.93857 2.10060 2.88098 2.09813 2.10342 2.57453 2.86722 2.08015 2.09131 2.09299 2.09027 2.08992 2.08869 2.09124 2.08664 2.09499 2.09538 1.90983 1.95048 1.88637 1.94507 1.88027 1.88944 1.96203 1.88987 1.92054 1.90831 1.91414 1.86630 1.93759 1.95986 1.88336 1.93862 1.87809 1.86198 1.98047 1.91543 1.90801 1.90830 1.90579 1.84059 2.12278 2.02758 2.13280 2.17866 2.02897 2.07554 1.94341 1.93281 1.94243 1.87962 1.88251 1.88039 1.93966 1.93648 1.93369 1.87659 1.88510 1.89018 1.95307 1.94075 1.93751 1.88637 1.88448 1.85788 1.05898 -1.05110 -3.08526 -3.06130 1.11181 -0.92235 -0.98402 -3.09409 1.15493 -0.79348 -2.93404 1.33835 -2.95956 1.18306 -0.82773 1.25335 -0.88721 -2.89800 -3.10972 -1.01882 1.07241 -0.96677 1.12414 -3.06782 1.09801 -3.09427 -1.00305 -0.76130 1.42065 -2.81537 1.33814 -2.76309 -0.71592 -2.90386 -0.72191 1.32526 0.22731 -2.91966 -1.96655 1.16967 2.28458 -0.86239 -3.10577 -1.01871 1.08150 -0.92438 1.16267 -3.02030 1.11755 -3.07858 -0.97837 0.28287 -2.86551 2.42736 -0.72102 -1.85019 1.28461 0.01236 -3.12372 -3.12203 0.02507 -3.09512 1.07660 -0.98836 0.03964 -2.07182 2.14641 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00004 0.00008 0.00003 0.00004 -0.00005 -0.00008 0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00004 0.00005 0.00000 0.00005 0.00005 0.00007 0.00004 0.00007 0.00000 -0.00003 0.00005 -0.00011 0.00004 0.00000 0.00007 -0.00003 0.00001 -0.00002 0.00002 0.00013 -0.00007 -0.00007 0.00020 -0.00017 -0.00005 -0.00016 0.00004 0.00014 -0.00012 -0.00008 -0.00004 0.00005 0.00007 0.00015 -0.00006 0.00002 0.00004 0.00005 -0.00013 0.00009 0.00001 0.00008 -0.00005 0.00000 -0.00005 0.00001 0.00011 -0.00004 0.00009 -0.00001 -0.00009 -0.00007 -0.00001 -0.00010 0.00002 -0.00006 -0.00001 0.00019 -0.00018 -0.00034 -0.00025 -0.00023 -0.00039 -0.00030 -0.00031 -0.00047 -0.00038 -0.00058 -0.00049 -0.00060 -0.00047 -0.00038 -0.00049 -0.00047 -0.00038 -0.00049 -0.00035 -0.00029 -0.00026 -0.00037 -0.00031 -0.00028 -0.00031 -0.00024 -0.00022 0.00081 0.00063 0.00068 0.00088 0.00070 0.00075 0.00083 0.00065 0.00069 -0.00077 -0.00084 -0.00058 -0.00065 -0.00069 -0.00076 -0.00075 -0.00071 -0.00078 -0.00073 -0.00070 -0.00076 -0.00069 -0.00065 -0.00071 0.00060 0.00077 0.00044 0.00062 0.00068 0.00086 0.00007 0.00015 -0.00011 -0.00003 0.00094 0.00110 0.00093 0.00111 0.00128 0.00110 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00003 -0.00009 0.00006 0.00007 -0.00002 -0.00006 0.00004 -0.00002 0.00006 0.00001 -0.00002 -0.00007 0.00004 -0.00008 0.00007 0.00005 -0.00003 -0.00004 0.00004 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00008 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00005 -0.00003 0.00001 0.00005 -0.00008 0.00022 0.00022 0.00013 0.00018 0.00018 0.00008 0.00030 0.00030 0.00021 -0.00016 -0.00019 -0.00021 -0.00017 -0.00020 -0.00021 -0.00016 -0.00019 -0.00021 -0.00048 -0.00049 -0.00052 -0.00056 -0.00057 -0.00060 -0.00062 -0.00063 -0.00067 -0.00020 -0.00025 -0.00014 -0.00016 -0.00021 -0.00009 -0.00016 -0.00021 -0.00009 0.00016 -0.00003 0.00016 -0.00003 0.00015 -0.00004 -0.00022 -0.00020 -0.00017 -0.00029 -0.00028 -0.00025 -0.00034 -0.00032 -0.00029 0.00016 0.00040 0.00023 0.00047 0.00021 0.00045 -0.00015 0.00004 -0.00041 -0.00021 0.00078 0.00074 0.00083 0.00103 0.00098 0.00107 -0.00008 0.00001 0.00006 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00007 0.00001 0.00006 -0.00002 -0.00004 -0.00004 0.00004 0.00002 0.00001 0.00000 0.00003 0.00003 0.00004 0.00004 0.00003 0.00001 -0.00005 -0.00004 -0.00005 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00011 -0.00014 -0.00003 0.00012 -0.00011 0.00000 -0.00019 0.00000 0.00018 -0.00014 -0.00001 -0.00007 0.00004 0.00006 0.00014 -0.00009 -0.00001 0.00011 0.00006 -0.00015 0.00009 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00002 0.00013 -0.00003 0.00008 -0.00001 -0.00013 -0.00005 -0.00001 -0.00006 -0.00002 -0.00006 0.00004 0.00011 0.00004 -0.00012 -0.00012 -0.00005 -0.00021 -0.00021 -0.00001 -0.00017 -0.00017 -0.00074 -0.00068 -0.00081 -0.00063 -0.00058 -0.00070 -0.00063 -0.00057 -0.00070 -0.00083 -0.00078 -0.00078 -0.00093 -0.00088 -0.00088 -0.00093 -0.00088 -0.00088 0.00061 0.00038 0.00054 0.00072 0.00049 0.00066 0.00067 0.00044 0.00060 -0.00060 -0.00087 -0.00042 -0.00068 -0.00054 -0.00080 -0.00097 -0.00092 -0.00094 -0.00102 -0.00097 -0.00100 -0.00102 -0.00097 -0.00100 0.00076 0.00117 0.00067 0.00109 0.00090 0.00131 -0.00008 0.00019 -0.00052 -0.00025 0.00172 0.00184 0.00175 0.00214 0.00226 0.00217 2.92664 2.92590 2.91576 2.09830 2.93349 2.09730 2.09476 2.87686 2.93850 2.10061 2.88104 2.09811 2.10338 2.57448 2.86726 2.08017 2.09132 2.09299 2.09030 2.08996 2.08873 2.09128 2.08668 2.09500 2.09533 1.90980 1.95043 1.88647 1.94505 1.88028 1.88945 1.96202 1.88990 1.92058 1.90841 1.91401 1.86627 1.93771 1.95976 1.88336 1.93843 1.87808 1.86216 1.98033 1.91542 1.90794 1.90834 1.90585 1.84073 2.12269 2.02756 2.13291 2.17873 2.02882 2.07563 1.94344 1.93281 1.94239 1.87965 1.88248 1.88040 1.93979 1.93645 1.93378 1.87658 1.88497 1.89013 1.95306 1.94070 1.93750 1.88631 1.88451 1.85799 1.05901 -1.05121 -3.08538 -3.06135 1.11161 -0.92256 -0.98403 -3.09426 1.15476 -0.79422 -2.93472 1.33754 -2.96019 1.18249 -0.82843 1.25272 -0.88778 -2.89870 -3.11055 -1.01959 1.07162 -0.96770 1.12327 -3.06870 1.09708 -3.09515 -1.00393 -0.76070 1.42103 -2.81483 1.33887 -2.76260 -0.71527 -2.90319 -0.72147 1.32586 0.22670 -2.92053 -1.96697 1.16898 2.28404 -0.86319 -3.10673 -1.01963 1.08056 -0.92540 1.16170 -3.02130 1.11653 -3.07955 -0.97937 0.28362 -2.86435 2.42803 -0.71994 -1.84930 1.28592 0.01228 -3.12353 -3.12255 0.02482 -3.09340 1.07845 -0.98660 0.04178 -2.06956 2.14857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003475 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.298374e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 2 4 7 10 3 11 12 6 8 13 5 14 15 6 9 16 17 18 19 20 21 22 23 24 25 1.5488 1.5483 1.5429 1.1104 1.5523 1.1098 1.1085 1.5224 1.555 1.1116 1.5245 1.1103 1.1131 1.3624 1.5173 1.1008 1.1067 1.1076 1.1061 1.1059 1.1053 1.1066 1.1042 1.1086 1.1088 -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 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 A48 2 2 2 4 4 7 1 1 1 3 3 11 2 2 2 6 6 8 1 1 1 5 5 14 4 4 6 3 3 5 1 1 1 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 3 11 12 11 12 12 6 8 13 8 13 13 5 14 15 14 15 15 6 9 9 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.4253 111.754 108.0808 111.4446 107.7314 108.2572 112.4158 108.2813 110.0391 109.3379 109.6724 106.9311 111.0155 112.2917 107.9086 111.0746 107.6064 106.6836 113.4725 109.7459 109.3208 109.3376 109.1938 105.4582 121.6266 116.1716 122.2006 124.8283 116.2515 118.9195 111.3495 110.7419 111.2931 107.6943 107.8599 107.7381 111.1343 110.9523 110.7925 107.5208 108.0083 108.2993 111.9025 111.1971 111.0113 108.0812 107.9725 106.4489 -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 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 4 4 4 7 7 7 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 8 8 13 13 2 2 2 6 6 6 13 13 13 1 1 14 14 15 15 4 4 9 9 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 3 11 12 3 11 12 3 11 12 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 6 8 13 6 8 13 6 8 13 5 16 5 16 5 16 20 21 22 20 21 22 20 21 22 6 9 6 9 6 9 3 16 3 16 23 24 25 23 24 60.6748 -60.2233 -176.7722 -175.3996 63.7023 -52.8466 -56.3802 -177.2784 66.1727 -45.4631 -168.1082 76.6816 -169.5703 67.7846 -47.4255 71.8119 -50.8332 -166.0433 -178.174 -58.3738 61.4444 -55.3916 64.4087 -175.7732 62.9112 -177.2886 -57.4704 -43.6194 81.3973 -161.3088 76.67 -158.3133 -41.0193 -166.3789 -41.3622 75.9317 13.0238 -167.2841 -112.675 67.0171 130.8968 -49.4111 -177.9473 -58.3679 61.9654 -52.963 66.6164 -173.0503 64.0309 -176.3897 -56.0564 16.207 -164.1819 139.0774 -41.3115 -106.0083 73.6028 0.7083 -178.9762 -178.8792 1.4363 -177.3375 61.6849 -56.6287 2.2712 -118.7065 -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|-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 0 108.0963 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533628 0.000000 2.546745 1.539135 0.000000 1.538468 2.523163 2.992594 0.000000 2.551656 2.878888 2.520182 1.508579 0.000000 2.873813 2.531738 1.506986 2.497991 1.344196 0.000000 1.527768 2.523502 3.899094 2.521896 3.873723 4.341605 0.000000 3.257345 2.538937 1.530488 3.954441 3.499155 2.484933 4.577942 0.000000 3.904789 4.368534 3.904605 2.552439 1.500421 2.486895 5.073993 4.768288 0.000000 1.097925 2.153543 2.777983 2.154246 2.912091 3.119492 2.132070 2.947664 4.186376 0.000000 2.158167 1.098814 2.159900 2.766776 3.148867 2.918523 2.762643 3.447555 4.522783 3.058744 0.000000 2.174890 1.096918 2.176416 3.481186 3.927052 3.462974 2.738819 2.656512 5.425764 2.510477 1.756966 0.000000 3.448726 2.141089 1.097752 3.839318 3.256631 2.119487 4.646465 2.135176 4.512508 3.813913 2.334947 2.582740 0.000000 2.152537 3.450004 3.890042 1.097384 2.140980 3.281014 2.833929 4.598730 2.704660 2.378174 3.802392 4.292563 4.824229 0.000000 2.175963 2.917942 3.580954 1.097725 2.123137 3.113038 2.659227 4.773047 2.881912 3.053847 2.735660 3.878461 4.214527 1.763160 0.000000 3.954268 3.508529 2.215594 3.484466 2.104823 1.087661 5.429148 2.880152 2.691166 4.109590 3.829332 4.356626 2.469139 4.168553 4.039156 0.000000 2.172066 3.479965 4.710411 2.755756 4.221286 4.922581 1.094998 5.284706 5.206266 2.475043 3.767055 3.750164 5.555591 2.631349 2.914839 5.992317 0.000000 2.180251 2.791272 4.230077 2.802754 4.126452 4.629753 1.095284 5.175836 5.253697 3.060137 2.579206 3.087507 4.788492 3.276548 2.495999 5.695786 1.772630 0.000000 2.171928 2.773776 4.198972 3.479919 4.702874 4.943341 1.095163 4.634901 6.002265 2.466615 3.125131 2.535445 4.883259 3.800476 3.703396 6.011132 1.770179 1.771754 0.000000 4.223406 3.494104 2.176868 4.677286 3.903679 2.731620 5.614353 1.096033 4.951740 3.904752 4.282472 3.683388 2.467718 5.291611 5.494936 2.692529 6.286905 6.178423 5.723364 0.000000 3.024272 2.842885 2.189786 3.727794 3.446824 2.769518 4.324529 1.095287 4.643904 2.378301 3.885538 2.984530 3.067353 4.131934 4.697119 3.273782 4.842093 5.102555 4.396000 1.768766 0.000000 3.682012 2.767760 2.174481 4.673968 4.435061 3.443803 4.759750 1.095286 5.782585 3.382303 3.641083 2.436591 2.481289 5.348090 5.416252 3.867620 5.554313 5.346859 4.570103 1.767423 1.771780 0.000000 4.706536 4.917592 4.132499 3.500276 2.166153 2.626027 5.991119 4.893560 1.095092 4.922490 5.076974 5.950207 4.579234 3.740367 3.846118 2.363795 6.207773 6.173079 6.858071 4.835034 4.887361 5.948084 0.000000 4.159945 4.913124 4.533427 2.830409 2.142385 3.195739 5.251242 5.158796 1.094812 4.228493 5.217904 5.909205 5.292321 2.545242 3.319978 3.436200 5.175020 5.576347 6.177088 5.359810 4.804130 6.186708 1.768559 0.000000 4.292762 4.766269 4.522334 2.812120 2.141647 3.202662 5.237667 5.591069 1.094874 4.780828 4.684512 5.856393 5.014790 2.984263 2.714337 3.456888 5.338884 5.208609 6.247898 5.843719 5.540080 6.544675 1.768472 1.777533 0.000000 1.8039567 1.5391108 0.9275792 -9.87521 -9.87304 -9.87076 -9.86963 -0.76125 -0.69831 -0.69543 -0.61252 -0.60418 -0.59916 -0.52352 -0.50308 -0.44456 -0.41912 -0.39684 -0.39282 -0.37547 -0.36324 -0.34941 -0.33899 -0.33422 -0.33166 -0.32500 -0.30259 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5.969746 5.364341 2.579483 3.412753 3.474205 5.226414 5.679866 6.239017 5.387532 4.956013 6.318192 1.791138 0.000000 4.338252 4.819009 4.606506 2.842421 2.176705 3.267044 5.315215 5.705283 1.108827 4.790652 4.717063 5.920120 5.107738 2.962119 2.786710 3.525421 5.387850 5.326737 6.335854 5.908744 5.684299 6.675616 1.790070 1.776149 0.000000 1.7541919 1.5080741 0.9052327 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3661 LenP2D= 13091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.61D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.763939232058 -351.851983112962 -0.088043880905 -352.038402662228 -0.186419549266 -352.037802086577 0.000600575651 -352.041177572724 -0.003375486147 -352.041577310102 -0.000399737378 -352.041584816406 -0.000007506304 -352.041479056865 0.000105759541 -352.041479321787 -0.000000264922 -352.041479323320 -0.000000001533 -352.041479346413 -0.000000023093 -352.041479346548 -0.000000000135 -352.041479346730 -0.000000000182 -352.041479346735 -0.000000000005 -352.041479346734 0.000000000001 -352.041479347 15 3.505054888349e+02 -1.756475869607e+03 5.837115724701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29231695. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38699955e-02 8.34529276e-02 6.58147218e-03 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002006820 0.003174048 -0.005261928 0.005878458 0.001001141 -0.000805156 -0.002667034 0.000330337 0.000988259 -0.001958057 -0.006164586 0.002348594 0.003588458 0.006831812 0.002789251 -0.005200633 -0.006918947 -0.005780070 -0.001603755 0.000099483 0.002826787 -0.001330019 -0.006977950 0.002774767 0.001435665 -0.002934520 0.000365608 0.001434134 -0.003668929 0.006772665 0.000317604 0.004160203 -0.006254059 -0.005958591 -0.003618361 0.001781617 0.000766139 -0.006008473 -0.006293982 0.002609355 0.006721768 0.004393976 -0.002049928 0.006818524 -0.006221071 0.006621939 -0.004979760 -0.000168447 -0.000355789 0.006750499 0.003978262 0.000166227 0.002468486 -0.006981828 -0.007007529 -0.002234093 0.000903101 0.004783811 -0.004565829 0.001949947 0.000149698 0.003899748 0.004851644 -0.006664907 -0.004148387 -0.000610821 0.004067354 -0.004394301 -0.000927488 0.002505574 0.006296116 0.006282892 0.002478645 0.008061971 -0.003702519 0.008061971 0.004306058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -352.045369000644 -352.045378087605 -0.000009086961 -352.045378077599 0.000000010006 -352.045378109458 -0.000000031859 -352.045378109881 -0.000000000423 -352.045378110635 -0.000000000754 -352.045378110641 -0.000000000005 -352.045378111 7 3.500090870401e+02 -1.745627352315e+03 5.785889256207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29230490. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -9.895844 -9.895497 -9.892794 -9.886114 -9.881145 -9.880387 -9.878896 -9.876213 -9.875650 -0.754686 -0.692385 -0.689564 -0.609820 -0.601169 -0.596204 -0.521293 -0.500586 -0.442694 -0.414440 -0.394223 -0.388415 -0.370925 -0.359718 -0.348110 -0.339496 -0.331209 -0.329602 -0.323484 -0.302005 -0.299108 -0.292137 -0.265266 -0.255217 -0.252447 -0.191786 0.000946 0.086815 0.098351 0.101907 0.111857 0.131486 0.134584 0.137886 0.139835 0.152040 0.156573 0.161932 0.171557 0.174861 0.182397 0.184273 0.190544 0.201079 0.204603 0.213840 0.219445 0.232689 0.246773 0.252668 0.262198 0.270012 0.272235 0.280984 0.293391 0.317116 0.322124 0.338693 0.347603 0.361228 0.380729 0.388140 0.393295 0.411571 0.427639 0.438765 0.451138 0.470809 0.485302 0.495481 0.503795 0.530995 0.544118 0.552058 0.576602 0.640673 0.656700 0.720209 0.731962 0.827216 0.864909 0.894625 0.903309 0.968617 0.982626 0.998408 1.008070 1.038177 1.053809 1.078146 1.085819 1.099724 1.105665 1.109939 1.126972 1.150127 1.171125 1.239140 1.260474 1.285758 1.294815 1.357428 1.453855 1.470030 22.412606 22.560056 22.579938 22.635447 22.650754 22.668718 22.686808 22.702697 22.759521 15.959108 15.957129 15.959340 15.956717 15.956230 15.957594 15.955540 15.956960 15.957290 1.346268 1.428376 1.384509 1.370500 1.387365 1.452708 1.339378 1.355720 1.097011 0.953573 1.072313 1.074354 0.962855 1.011675 1.090594 1.029175 1.067664 1.155676 1.127648 1.178171 1.153623 1.256092 1.170802 1.332502 1.405711 1.184370 1.396750 1.028582 0.998799 1.047145 1.012763 1.055568 0.958278 1.136128 1.248338 1.217283 0.922439 0.908360 0.996315 0.989029 1.299847 0.993843 1.281554 1.171785 1.193651 1.188665 1.165714 1.209760 1.503909 1.324694 1.392554 1.399432 1.224704 1.446857 1.254444 1.380667 1.448512 1.674989 1.331681 2.076110 1.722457 2.003957 1.661128 1.641880 1.716121 2.530561 2.109817 1.673743 2.325783 1.905441 1.623400 2.127167 2.400319 1.926359 2.305770 1.921538 2.500087 1.979209 2.249917 2.051733 3.017816 3.043582 3.125619 3.009280 3.090068 3.128556 2.811356 2.870848 2.822761 2.850582 2.690003 2.597413 2.603709 2.617646 2.606148 2.594507 2.649452 2.697612 2.620000 2.596036 2.730319 2.773057 2.919510 2.895905 57.411377 57.412377 57.410570 57.391362 57.397877 57.397506 57.380148 57.384979 57.391808 3.500090870401D+02 PT543.400S 2017-04-21T23:25:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.053441 -0.470155 -0.079636 -0.533416 0.438156 -0.434608 -0.752622 -0.730870 -0.837279 0.228549 0.209581 0.198348 0.206138 0.208509 0.211707 0.223981 0.213886 0.210840 0.218085 0.216497 0.224194 0.213378 0.229435 0.220239 0.220503 0.00000 -9.88039 -9.87890 -9.87621 -9.87565 -0.75469 -0.69239 -0.68956 -0.60982 -0.60117 -0.59620 -0.52129 -0.50059 -0.44269 -0.41444 -0.39422 -0.38841 -0.37093 -0.35972 -0.34811 -0.33950 -0.33121 -0.32960 -0.32348 -0.30200 -0.29911 -0.29214 -0.26527 -0.25522 -0.25245 -0.19179 0.00095 0.08682 0.09835 0.10191 0.11186 0.13149 0.13458 0.13789 0.13984 0.15204 0.15657 0.16193 0.17156 0.17486 0.18240 0.18427 0.19054 0.20108 0.20460 0.21384 0.21944 0.23269 0.24677 0.25267 0.26220 0.27001 0.27223 0.28098 0.29339 0.31712 0.32212 0.33869 0.34760 0.36123 0.38073 0.38814 0.39329 0.41157 0.42764 0.43876 0.45114 0.47081 0.48530 0.49548 0.50379 0.53099 0.54412 0.55206 0.57660 0.64067 0.65670 0.72021 0.73196 0.82722 0.86491 0.89462 0.90331 0.96862 0.98263 0.99841 1.00807 1.03818 1.05381 1.07815 1.08582 1.09972 1.10566 1.10994 1.12697 1.15013 1.17112 1.23914 1.26047 1.28576 1.29481 1.35743 1.45386 1.47003 22.41261 22.56006 22.57994 22.63545 22.65075 22.66872 22.68681 22.70270 22.75952 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 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 -9.89584 -9.89550 -9.89279 -9.88611 -9.88114 -9.88039 -9.87890 -9.87621 -9.87565 -0.75469 -0.69239 -0.68956 -0.60982 -0.60117 -0.59620 -0.52129 -0.50059 -0.44269 -0.41444 -0.39422 -0.38841 -0.37093 -0.35972 -0.34811 -0.33950 -0.33121 -0.32960 -0.32348 -0.30200 -0.29911 -0.29214 -0.26527 -0.25522 -0.25245 -0.19179 0.00095 0.08682 0.09835 0.10191 0.11186 0.13149 0.13458 0.13789 0.13984 0.15204 0.15657 0.16193 0.17156 0.17486 0.18240 0.18427 0.19054 0.20108 0.20460 0.21384 0.21944 0.23269 0.24677 0.25267 0.26220 0.27001 0.27223 0.28098 0.29339 0.31712 0.32212 0.33869 0.34760 0.36123 0.38073 0.38814 0.39329 0.41157 0.42764 0.43876 0.45114 0.47081 0.48530 0.49548 0.50379 0.53099 0.54412 0.55206 0.57660 0.64067 0.65670 0.72021 0.73196 0.82722 0.86491 0.89462 0.90331 0.96862 0.98263 0.99841 1.00807 1.03818 1.05381 1.07815 1.08582 1.09972 1.10566 1.10994 1.12697 1.15013 1.17112 1.23914 1.26047 1.28576 1.29481 1.35743 1.45386 1.47003 22.41261 22.56006 22.57994 22.63545 22.65075 22.66872 22.68681 22.70270 22.75952 -0.00062 -0.00052 0.60050 -0.00356 0.00012 -0.00200 0.00020 -0.00157 -0.00002 -0.05637 0.04453 0.05695 -0.00086 0.00109 0.00678 0.04586 -0.06245 -0.00824 -0.00330 0.02610 -0.01823 0.00289 -0.00678 0.00651 -0.00682 -0.00398 0.00264 -0.00044 0.00020 -0.00063 0.00170 0.00654 -0.00407 -0.00176 0.00202 0.00797 -0.03891 -0.00524 0.00662 -0.03374 0.00257 -0.01654 -0.03747 0.02226 -0.01584 -0.02381 -0.00785 0.00229 0.00724 -0.00219 -0.00237 0.00448 0.01416 -0.01088 -0.00916 0.00909 0.00512 0.00133 0.00153 0.02104 0.00461 -0.00803 -0.00645 0.01131 -0.00172 -0.00430 0.03890 0.00587 0.03816 -0.00018 -0.00609 0.02149 0.02842 0.00095 -0.03981 -0.01829 0.00289 0.04934 0.02533 0.00024 0.02762 0.00474 -0.01415 0.02059 0.00682 -0.00785 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17433 0.81417 0.72397 0.53719 0.85209 0.86125 0.89716 0.00876 0.03874 0.13384 1.17432 0.81419 0.72274 0.64873 0.88743 0.87341 0.89122 0.16671 0.10074 0.17054 1.17433 0.81412 0.72424 0.58941 0.85892 0.87603 0.88178 0.01661 0.05772 0.08432 1.17429 0.81413 0.72310 0.66796 0.86930 0.88847 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0.216207 0.215280 0.219217 0.211153 0.227049 0.219210 0.218519 0.00000 -3.04637668e-02 8.62958099e-02 1.10583724e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0774 0.2193 0.0281 0.2343 -57.0627 -56.3208 -58.3704 0.6064 0.1483 0.7250 0.1886 0.9305 -1.1191 0.6064 0.1483 0.7250 9.3299 -3.2106 -2.6952 5.4937 -4.4265 -0.2404 0.0607 2.4142 -2.5471 0.3132 -956.3140 -830.9679 -171.5708 0.7166 -3.2613 -3.1845 12.1337 3.7405 7.6027 -297.0381 -194.6515 -163.8272 2.3981 0.6059 0.1944 0 -352.0453781 5.9E-9 1.694E-5 0.1402416,0.6917744,-0.832016,0.4508553,0.1102302,0.5390439 C01 [X(C9H16)] -0.0304638 0.0862958 0.0110584 @ 0.000005382 -0.000055085 -0.000015362 0.000000737 0.000022403 0.000008640 -0.000017444 -0.000021331 0.000011365 -0.000004333 0.000034839 -0.000026831 0.000005584 -0.000042192 -0.000013948 0.000004136 0.000036654 0.000033763 -0.000009734 0.000015618 -0.000024394 0.000024064 0.000041607 -0.000001864 0.000003135 0.000036459 0.000005055 -0.000002862 0.000009631 0.000006061 0.000005232 -0.000014404 -0.000010769 0.000003495 -0.000017388 0.000000623 0.000019150 -0.000003291 0.000005781 -0.000007911 0.000005281 -0.000007381 -0.000006059 -0.000013544 -0.000010558 0.000004830 -0.000007978 0.000017821 -0.000011165 -0.000002701 -0.000015217 0.000005229 -0.000010235 -0.000024454 -0.000009865 -0.000014180 -0.000018487 0.000003694 -0.000010173 0.000020263 0.000001878 0.000013382 0.000018327 -0.000003881 -0.000009490 0.000016587 0.000004681 0.000001266 0.000005806 -0.000006708 0.000003061 0.000011175 -0.000011265 0.000001789 0.000007999 108.0963 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000015716 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26622.inp" -scrdir="/scratch/" chk=000015716-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 000015716 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000054 0.008243 0.002534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.861514e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.9839893763 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548755 0.000000 2.577183 1.552319 0.000000 1.548311 2.528027 3.031710 0.000000 2.569418 2.890684 2.557883 1.524547 0.000000 2.890229 2.534227 1.522373 2.521631 1.362381 0.000000 1.542920 2.559400 3.945934 2.554341 3.919758 4.384098 0.000000 3.312356 2.580520 1.555023 4.033943 3.575560 2.537364 4.625489 0.000000 3.935888 4.397993 3.957542 2.582019 1.517268 2.522149 5.134505 4.856786 0.000000 1.110360 2.167710 2.769989 2.162716 2.892992 3.089881 2.164932 2.964185 4.176736 0.000000 2.169959 1.109833 2.186871 2.744299 3.142535 2.917200 2.814366 3.502219 4.533172 3.077524 0.000000 2.191795 1.108497 2.190208 3.496258 3.952942 3.478555 2.754570 2.689284 5.468606 2.545183 1.782427 0.000000 3.494496 2.169457 1.111592 3.883361 3.298011 2.139391 4.715672 2.155509 4.569334 3.826723 2.378872 2.610022 0.000000 2.188965 3.486942 3.961116 1.110283 2.162863 3.327798 2.864844 4.724227 2.714684 2.435014 3.799599 4.344275 4.895944 0.000000 2.185547 2.905651 3.615849 1.113083 2.163097 3.147828 2.697845 4.846763 2.950113 3.076035 2.681758 3.868473 4.249456 1.769314 0.000000 3.981419 3.528383 2.238693 3.517518 2.125604 1.100769 5.483910 2.925438 2.722284 4.080864 3.851072 4.388284 2.497483 4.217954 4.090533 0.000000 2.201949 3.527725 4.770747 2.785935 4.262405 4.969123 1.106672 5.360120 5.252979 2.538770 3.811852 3.792940 5.634069 2.653103 2.949157 6.047374 0.000000 2.194932 2.806316 4.276835 2.848918 4.195923 4.688105 1.107564 5.221664 5.349793 3.094978 2.607858 3.064689 4.852896 3.314196 2.544090 5.772999 1.787876 0.000000 2.200822 2.838551 4.253591 3.522048 4.755849 4.992153 1.106122 4.670274 6.066609 2.502127 3.225551 2.580372 4.968522 3.843163 3.753869 6.070509 1.788597 1.787931 0.000000 4.251592 3.543059 2.209375 4.714913 3.931023 2.751864 5.648659 1.105940 4.980793 3.872880 4.354032 3.746570 2.530220 5.360032 5.543321 2.704051 6.332087 6.226101 5.755848 0.000000 3.030766 2.832017 2.206575 3.806115 3.552514 2.856207 4.296522 1.105288 4.778311 2.343565 3.893633 2.940952 3.089203 4.268774 4.767639 3.371695 4.855553 5.082602 4.326824 1.783470 0.000000 3.805160 2.858549 2.205559 4.797543 4.532756 3.497485 4.877960 1.106637 5.887596 3.498061 3.730442 2.530147 2.472472 5.528851 5.520672 3.898411 5.710206 5.439060 4.686085 1.790106 1.792874 0.000000 4.741872 4.946016 4.180502 3.534186 2.184328 2.658608 6.055797 4.980018 1.104205 4.914077 5.086170 5.993733 4.626088 3.767828 3.909540 2.389330 6.262527 6.269906 6.926928 4.865207 5.037189 6.035867 0.000000 4.204648 4.960425 4.600772 2.882662 2.178886 3.245521 5.316010 5.261430 1.108623 4.232854 5.246582 5.969746 5.364341 2.579482 3.412753 3.474204 5.226414 5.679865 6.239018 5.387533 4.956013 6.318192 1.791138 0.000000 4.338252 4.819009 4.606505 2.842421 2.176704 3.267044 5.315214 5.705283 1.108827 4.790652 4.717062 5.920119 5.107739 2.962118 2.786709 3.525420 5.387849 5.326737 6.335853 5.908744 5.684299 6.675616 1.790070 1.776149 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:8,9,7,6,2,4,3,5,1/CRV:4.3,8.3/rA:25CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3s5;s1;s3;s5;s1;s2;s2;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7541923 1.5080741 0.9052327 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= 3741 NPrTT= 18382 LenC2= 3661 LenP2D= 13091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.61D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.785954792519 -351.866805119824 -0.080850327305 -352.042146396526 -0.175341276702 -352.040799203480 0.001347193046 -352.045151004566 -0.004351801086 -352.045519493319 -0.000368488753 -352.045526351815 -0.000006858497 -352.045363783762 0.000162568053 -352.045364057140 -0.000000273377 -352.045364059868 -0.000000002728 -352.045364091450 -0.000000031582 -352.045364093077 -0.000000001627 -352.045364093406 -0.000000000328 -352.045364093401 0.000000000005 -352.045364093402 -0.000000000002 -352.045364093 15 3.500091827803e+02 -1.745627574237e+03 5.785890379874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29230698. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29235604. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.37D+02 8.11D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 3.06D+01 1.89D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 5.06D-02 2.45D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 7.92D-06 2.73D-04. 26 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 3.10D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 1.05D-14 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.494 -4.163 108.730 -1.083 2.422 74.057 143.733 -11.829 185.706 -2.558 8.954 126.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT698.900S 2017-04-21T23:28:42.000+02:00 -9.89584 -9.89550 -9.89279 -9.88612 -9.88115 -9.88038 -9.87890 -9.87621 -9.87565 -0.75468 -0.69238 -0.68956 -0.60982 -0.60117 -0.59620 -0.52129 -0.50059 -0.44269 -0.41444 -0.39422 -0.38841 -0.37092 -0.35972 -0.34811 -0.33950 -0.33121 -0.32960 -0.32348 -0.30200 -0.29911 -0.29214 -0.26527 -0.25522 -0.25245 -0.19178 0.00095 0.08681 0.09836 0.10191 0.11186 0.13149 0.13459 0.13789 0.13983 0.15204 0.15658 0.16194 0.17156 0.17486 0.18240 0.18427 0.19055 0.20108 0.20460 0.21384 0.21944 0.23269 0.24677 0.25267 0.26220 0.27002 0.27224 0.28098 0.29340 0.31712 0.32213 0.33870 0.34761 0.36123 0.38073 0.38815 0.39330 0.41156 0.42764 0.43877 0.45115 0.47080 0.48530 0.49548 0.50380 0.53103 0.54414 0.55207 0.57661 0.64067 0.65671 0.72020 0.73198 0.82722 0.86491 0.89462 0.90331 0.96861 0.98262 0.99843 1.00807 1.03819 1.05380 1.07815 1.08583 1.09972 1.10567 1.10994 1.12697 1.15013 1.17113 1.23914 1.26047 1.28577 1.29481 1.35743 1.45385 1.47003 22.41261 22.56006 22.57994 22.63545 22.65076 22.66872 22.68681 22.70270 22.75952 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.041116 -0.450236 -0.077416 -0.527700 0.428690 -0.410514 -0.746117 -0.720237 -0.832056 0.214668 0.203168 0.191309 0.199314 0.205385 0.204809 0.212851 0.211615 0.206908 0.216214 0.215297 0.219218 0.211152 0.227051 0.219213 0.218529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.173553 -0.055759 0.121899 -0.117506 0.428690 -0.197663 -0.111380 -0.074571 -0.167263 0.00000 -2.57673995e-02 -8.75856741e-02 -1.23931400e-02 1.00493881e+02 -4.16320981e+00 1.08730495e+02 -1.08277150e+00 2.42236764e+00 7.40573014e+01 -27.1762 -14.9757 -5.8857 -0.0007 0.0004 0.0007 100.4377 135.8706 144.8586 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 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 100.4186 135.8629 144.8554 182.8880 215.7752 221.2544 254.8442 306.4911 368.9452 380.8246 418.6805 439.8509 477.6327 490.3892 645.3636 801.0128 816.6657 839.9572 862.6287 874.1332 934.5023 945.9505 957.9470 998.2554 1010.2497 1035.1709 1041.2283 1084.0184 1108.3332 1131.0560 1167.6933 1173.4155 1187.0816 1248.3038 1278.6139 1289.8062 1301.7020 1329.3492 1337.3808 1350.7434 1359.7628 1381.2309 1387.3042 1392.8671 1449.9348 1459.9615 1462.8992 1470.4244 1473.5020 1476.0474 1477.6950 1478.8180 1691.3225 2933.7934 2946.2561 2955.2805 2960.7670 2963.7166 2969.5759 2972.5727 2991.0463 3023.2032 3025.1572 3058.0160 3064.4213 3066.0071 3073.0471 3074.8135 3082.4130 2.1412 2.1425 2.5767 1.1453 1.0483 1.0619 2.3202 2.3798 2.5033 2.2639 2.1436 3.6500 2.5178 2.7246 2.9118 2.4875 1.6761 1.8416 2.0445 1.5144 1.9091 1.7427 1.6438 1.4221 1.3899 1.3855 1.7549 2.3593 1.7829 1.4827 1.9733 2.0048 1.6645 1.3750 1.4598 1.2521 1.4172 1.4787 1.4386 1.7434 1.8757 1.2155 1.2203 1.2416 1.0850 1.0542 1.0736 1.0584 1.0606 1.0495 1.0559 1.0562 6.8084 1.0630 1.0769 1.0380 1.0773 1.0386 1.0510 1.0509 1.0955 1.1018 1.0966 1.0990 1.0993 1.0994 1.0990 1.0981 1.0909 0.0127 0.0233 0.0319 0.0226 0.0288 0.0306 0.0888 0.1317 0.2008 0.1934 0.2214 0.4161 0.3384 0.3860 0.7145 0.9404 0.6586 0.7655 0.8964 0.6818 0.9823 0.9188 0.8888 0.8350 0.8358 0.8747 1.1210 1.6334 1.2904 1.1175 1.5853 1.6264 1.3819 1.2624 1.4061 1.2273 1.4149 1.5396 1.5160 1.8741 2.0433 1.3663 1.3837 1.4192 1.3439 1.3239 1.3538 1.3483 1.3568 1.3472 1.3584 1.3609 11.4748 5.3906 5.5078 5.3414 5.5640 5.3747 5.4607 5.4712 5.7743 5.9333 5.9129 6.0551 6.0823 6.0888 6.1151 6.1170 6.1067 0.0956 1.0001 0.5583 0.0370 0.0286 0.0371 0.1936 0.3295 1.6718 3.2588 0.1863 0.5019 2.0399 0.6606 1.2714 0.5254 9.4670 2.5324 2.1116 11.7015 2.5929 3.0893 4.2695 0.7937 2.4773 4.6075 3.3035 3.3431 3.4152 3.2183 0.6557 3.9582 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