Gaussian 09 GINC-KIMIK2031 CBGUSER 000207109 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.22899999999993 0 1 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5251.inp" -scrdir="/scratch/" chk=000207109.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207109 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 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 10 11 10 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 21 22 23 12 24 25 26 27 28 1.7757 1.8286 1.6664 1.5012 1.5008 1.4924 1.4947 1.4913 1.3434 1.5409 1.1121 1.1124 1.5428 1.1121 1.1117 1.1148 1.1162 1.1102 1.1177 1.1027 1.1001 1.1023 1.5118 1.1091 1.1091 1.099 1.0991 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 10 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 21 21 22 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 9 9 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 4 4 12 24 25 24 25 25 26 27 28 27 28 28 104.0198 110.2196 110.4516 110.4279 111.4155 122.3179 125.2612 109.5048 113.3742 108.046 109.9268 108.9122 106.9478 108.9695 108.1099 113.4271 109.0733 110.0979 107.0563 109.8099 107.881 111.5231 110.6078 110.0849 106.8783 109.6919 112.9164 107.7423 110.2038 109.9251 106.2569 108.9103 115.1193 109.039 108.2983 106.7565 108.3989 120.5659 115.9172 123.4834 105.4501 109.9428 109.8987 112.3722 112.3903 106.8076 112.6694 112.6411 110.3344 107.5321 106.6589 106.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 4 12 24 25 7 13 14 7 13 14 8 15 16 8 15 16 21 22 23 21 22 23 5 17 18 5 17 18 6 19 20 6 19 20 1 2 1 2 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 28 -3.0395 174.9239 -178.8677 -57.5108 59.7778 59.9214 -63.2391 178.4141 -177.7805 59.0591 -59.2878 -60.3836 -178.806 62.6371 177.3043 58.8819 -59.675 60.8759 -60.9378 177.0186 -176.9483 61.2381 -60.8056 57.6816 -62.9363 179.9872 -111.401 127.9811 10.9046 -58.3914 178.2728 61.2483 110.3043 -13.0315 -130.056 174.6625 -7.4401 7.1329 -174.9697 -57.6596 61.2951 179.1846 67.5173 -173.5281 -55.6385 -175.613 -56.6583 61.2313 58.9365 -176.146 -59.3581 176.7525 -58.33 58.4579 -66.0545 58.8629 175.6508 -60.9086 60.9576 -179.994 179.327 -58.8068 60.2415 58.8123 -179.3216 -60.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6328 NPrTT= 30188 LenC2= 5764 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.88D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00232 0.00469 0.00488 0.00609 0.00714 0.00728 0.01148 0.01604 0.02415 0.02578 0.04018 0.04471 0.04624 0.05119 0.05202 0.05340 0.05550 0.05583 0.05667 0.05870 0.06016 0.06169 0.06851 0.07275 0.07742 0.08535 0.08799 0.08837 0.08956 0.09112 0.09754 0.11136 0.12639 0.13556 0.14707 0.15137 0.15641 0.16001 0.16003 0.16028 0.16085 0.16631 0.17646 0.18569 0.21099 0.22120 0.24346 0.26019 0.27048 0.27602 0.29032 0.29806 0.30760 0.31445 0.31885 0.32093 0.32128 0.32352 0.32361 0.32399 0.32410 0.32606 0.32652 0.32698 0.32715 0.32915 0.33308 0.33405 0.33488 0.33564 0.33670 0.33793 0.34174 0.38168 0.45227 0.52708 0.58800 RFO step: Lambda=-3.82597719D-08. 1 2 0.00078848 0.00000031 0.00000245 0.00000245 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 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 A49 A50 A51 A52 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 3.51428 3.57828 3.23727 2.80305 2.79741 2.78908 2.80589 2.80568 2.59659 2.90954 2.11617 2.08967 2.91496 2.09015 2.11720 2.09297 2.08146 2.07935 2.09272 2.08732 2.11475 2.08758 2.90175 2.08070 2.08068 2.08713 2.08710 2.08920 1.77037 1.93215 1.96504 1.96481 1.95456 2.13086 2.19773 1.93071 1.95242 1.89841 1.90116 1.89798 1.88182 1.92665 1.89973 1.95485 1.89902 1.89998 1.88236 1.92398 1.88944 1.88861 1.91172 1.94049 1.90873 1.92238 1.92904 1.89126 1.91942 1.90648 1.89469 1.91262 1.97839 1.91417 1.88551 1.88452 1.88614 2.12576 1.97915 2.17827 1.88962 1.86901 1.86954 1.96999 1.96963 1.89081 1.95040 1.95032 1.90401 1.89129 1.88264 1.88280 -0.00476 3.13323 -3.13951 -1.01051 1.01480 1.01436 -1.10853 3.09788 -3.05236 1.10794 -0.96884 -1.01762 -3.10080 1.10258 3.04898 0.96579 -1.11401 1.00902 -1.09869 3.07486 -3.07522 1.10026 -1.00938 0.97450 -1.11626 3.09999 -2.15910 2.03333 -0.03362 -0.97912 -3.10365 1.10543 2.15412 0.02959 -2.04452 -3.12532 0.01255 0.02542 -3.11990 -0.98149 1.09574 -3.07592 1.17134 -3.03462 -0.92309 -3.06527 -0.98804 1.12348 0.99115 3.12139 -1.08411 3.07477 -1.07818 0.99950 -1.16126 0.96897 3.04665 -1.06106 1.06162 -3.14124 -3.12687 -1.00420 1.07613 1.00521 3.12788 -1.07498 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00014 0.00001 0.00000 0.00003 0.00003 0.00000 0.00012 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00007 -0.00004 0.00005 0.00002 0.00005 -0.00003 -0.00003 -0.00005 0.00002 0.00004 0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00002 -0.00005 0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00011 -0.00005 -0.00006 -0.00003 -0.00001 0.00003 -0.00006 -0.00003 -0.00004 0.00002 0.00005 0.00006 -0.00015 -0.00010 -0.00004 -0.00004 -0.00005 0.00007 0.00006 0.00007 0.00002 0.00000 0.00001 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00001 0.00003 0.00007 0.00008 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00035 0.00040 0.00031 -0.00003 -0.00004 -0.00006 -0.00040 -0.00041 -0.00043 -0.00027 -0.00022 0.00013 0.00019 -0.00002 -0.00004 0.00000 -0.00008 -0.00010 -0.00006 0.00001 -0.00001 0.00003 0.00005 0.00004 0.00011 0.00000 -0.00001 0.00006 0.00010 0.00009 0.00016 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00011 0.00025 -0.00002 -0.00003 -0.00010 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00007 0.00001 0.00006 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00003 0.00009 0.00004 -0.00012 -0.00010 0.00010 -0.00011 -0.00001 0.00008 0.00004 -0.00005 -0.00009 0.00006 0.00002 0.00006 -0.00001 0.00002 0.00003 0.00001 -0.00010 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00013 0.00007 0.00004 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00004 0.00008 -0.00003 -0.00003 -0.00007 -0.00011 0.00003 0.00003 0.00014 0.00000 0.00002 -0.00015 0.00005 0.00006 0.00002 -0.00050 -0.00051 0.00037 0.00035 0.00042 0.00029 0.00030 0.00026 0.00021 0.00022 0.00018 -0.00031 -0.00025 -0.00022 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-0.00004 -0.00007 0.00013 -0.00006 0.00008 -0.00011 -0.00017 -0.00001 0.00002 0.00017 -0.00006 -0.00001 -0.00018 0.00007 0.00011 0.00008 -0.00065 -0.00060 0.00033 0.00030 0.00036 0.00036 0.00036 0.00034 0.00022 0.00022 0.00019 -0.00038 -0.00031 -0.00029 -0.00026 -0.00019 -0.00017 0.00009 0.00013 0.00016 -0.00006 -0.00002 0.00000 -0.00019 -0.00005 -0.00017 -0.00045 -0.00031 -0.00044 0.00019 0.00033 0.00023 0.00046 0.00060 0.00051 0.00021 0.00026 -0.00009 -0.00004 -0.00003 -0.00007 -0.00006 -0.00004 -0.00007 -0.00006 0.00014 0.00011 0.00012 0.00007 0.00000 0.00009 -0.00010 -0.00017 -0.00008 0.00003 -0.00003 0.00006 -0.00013 -0.00009 -0.00012 -0.00004 0.00000 -0.00002 -0.00027 -0.00023 -0.00026 3.51423 3.57852 3.23740 2.80302 2.79730 2.78909 2.80594 2.80567 2.59669 2.90959 2.11614 2.08965 2.91501 2.09014 2.11720 2.09296 2.08146 2.07933 2.09271 2.08730 2.11477 2.08758 2.90184 2.08068 2.08067 2.08710 2.08707 2.08919 1.77035 1.93207 1.96503 1.96476 1.95466 2.13091 2.19758 1.93061 1.95245 1.89826 1.90120 1.89807 1.88190 1.92658 1.89961 1.95487 1.89906 1.90008 1.88241 1.92396 1.88948 1.88864 1.91159 1.94050 1.90881 1.92236 1.92906 1.89121 1.91931 1.90655 1.89478 1.91258 1.97842 1.91418 1.88548 1.88459 1.88610 2.12569 1.97928 2.17821 1.88970 1.86889 1.86937 1.96999 1.96965 1.89098 1.95034 1.95030 1.90383 1.89136 1.88276 1.88287 -0.00541 3.13263 -3.13918 -1.01020 1.01516 1.01472 -1.10817 3.09821 -3.05213 1.10816 -0.96864 -1.01799 -3.10111 1.10230 3.04871 0.96560 -1.11418 1.00911 -1.09856 3.07501 -3.07528 1.10024 -1.00938 0.97432 -1.11631 3.09981 -2.15955 2.03302 -0.03405 -0.97893 -3.10332 1.10566 2.15458 0.03019 -2.04401 -3.12511 0.01281 0.02533 -3.11994 -0.98152 1.09567 -3.07598 1.17130 -3.03469 -0.92315 -3.06513 -0.98793 1.12360 0.99122 3.12139 -1.08402 3.07467 -1.07835 0.99942 -1.16123 0.96894 3.04671 -1.06119 1.06153 -3.14136 -3.12691 -1.00419 1.07610 1.00493 3.12765 -1.07524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.002553 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.938539e-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 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 10 11 10 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 21 22 23 12 24 25 26 27 28 1.8597 1.8935 1.7131 1.4833 1.4803 1.4759 1.4848 1.4847 1.3741 1.5397 1.1198 1.1058 1.5425 1.1061 1.1204 1.1076 1.1015 1.1003 1.1074 1.1046 1.1191 1.1047 1.5355 1.1011 1.1011 1.1045 1.1044 1.1056 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 10 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 21 21 22 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 9 9 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 4 4 12 24 25 24 25 25 26 27 28 27 28 28 101.435 110.7038 112.5884 112.5756 111.988 122.0893 125.9209 110.6214 111.8656 108.7709 108.9286 108.746 107.8201 110.3889 108.8466 112.0049 108.806 108.8609 107.8513 110.2362 108.2568 108.2093 109.5332 111.1821 109.3625 110.1445 110.5258 108.361 109.9745 109.2332 108.5577 109.5852 113.3533 109.6741 108.0316 107.9749 108.068 121.7968 113.3971 124.8057 108.2673 107.0861 107.1168 112.8722 112.8516 108.3357 111.7497 111.7448 109.0917 108.3629 107.8674 107.8762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 2 4 12 24 25 7 13 14 7 13 14 8 15 16 8 15 16 21 22 23 21 22 23 5 17 18 5 17 18 6 19 20 6 19 20 1 2 1 2 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 -0.2729 179.521 -179.8806 -57.8979 58.1436 58.1185 -63.5143 177.4954 -174.8871 63.4801 -55.5102 -58.3051 -177.6629 63.1734 174.6934 55.3357 -63.828 57.8125 -62.9504 176.1764 -176.197 63.0401 -57.8332 55.8349 -63.9567 177.6161 -123.7073 116.5011 -1.926 -56.0993 -177.8259 63.3367 123.4218 1.6952 -117.1423 -179.0676 0.7189 1.4566 -178.7568 -56.235 62.7814 -176.2373 67.1129 -173.8707 -52.8894 -175.6269 -56.6106 64.3708 56.789 178.8425 -62.1151 176.1713 -61.7752 57.2673 -66.5355 55.518 174.5605 -60.7941 60.8263 -179.9799 -179.1567 -57.5363 61.6575 57.5941 179.2145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.22899999999993 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989930 0.000000 5.080598 5.119687 0.000000 2.653878 2.655511 2.889033 0.000000 4.878417 4.085491 1.501176 2.483861 0.000000 4.015235 4.871661 1.500825 2.480908 2.462391 0.000000 4.084377 3.069285 2.484432 1.494731 1.540860 2.909569 0.000000 3.009496 4.067402 2.477534 1.491309 2.904834 1.542827 2.466990 0.000000 6.254721 6.296665 1.492427 4.282166 2.458969 2.458327 3.815883 3.811584 0.000000 1.775712 1.666423 4.074435 1.343383 3.474538 3.490690 2.487149 2.518298 5.349799 0.000000 1.828572 3.085991 6.672848 4.092745 6.200364 5.726344 5.323118 4.773451 7.804184 2.840785 0.000000 2.664955 4.594013 7.690491 5.266347 7.422983 6.549827 6.619134 5.632386 8.760623 4.146645 1.511772 0.000000 4.758197 3.848517 2.194315 2.798917 1.112117 2.790679 2.186120 3.371808 2.756857 3.427304 5.901564 7.125947 0.000000 5.924737 4.775485 2.127327 3.440116 1.112382 3.416255 2.173187 3.891843 2.677162 4.414441 7.170039 8.449300 1.787576 0.000000 4.679499 5.910258 2.127622 3.438731 3.416662 1.112069 3.901689 2.176772 2.673921 4.437456 6.456129 7.098817 3.802142 4.237816 0.000000 3.778201 4.724256 2.194320 2.786313 2.786340 1.111694 3.362719 2.189730 2.761483 3.434203 5.349523 6.123394 2.655752 3.800771 1.788237 0.000000 4.703287 3.856843 2.756672 2.121349 2.196832 3.318223 1.114755 2.717426 4.127203 3.228912 6.009799 7.253089 3.113894 2.500093 4.114141 4.040454 0.000000 4.395484 2.540633 3.456915 2.168938 2.191208 3.927035 1.116188 3.447502 4.640352 2.632317 5.288577 6.706959 2.501919 2.522782 4.965671 4.202682 1.791949 0.000000 2.481031 4.374928 3.446559 2.178512 3.932588 2.189964 3.453175 1.110197 4.634924 2.710848 4.306730 4.913886 4.235153 4.962664 2.506548 2.525585 3.727699 4.323539 0.000000 3.817840 4.701477 2.722903 2.118773 3.284421 2.192021 2.701465 1.117717 4.096280 3.261637 5.543542 6.379931 4.023825 4.067940 2.506855 3.114217 2.470829 3.722337 1.782298 0.000000 7.088020 6.752018 2.123677 4.886112 2.697373 3.410374 4.100445 4.596573 1.102706 5.989783 8.581342 9.632349 3.094842 2.438024 3.664574 3.783335 4.281935 4.794317 5.523834 4.733495 0.000000 6.247433 6.279485 2.198073 4.567773 2.789177 2.790817 4.225422 4.227236 1.100114 5.429080 7.672902 8.598284 2.629773 3.102938 3.101080 2.637685 4.770961 4.921195 4.933556 4.749224 1.785484 0.000000 6.688132 7.117522 2.125037 4.886166 3.411681 2.697932 4.604670 4.097104 1.102324 5.997309 8.341651 9.166236 3.779878 3.667296 2.436097 3.102126 4.774533 5.534384 4.780799 4.257077 1.769737 1.786305 0.000000 2.440718 2.908688 7.054807 4.272172 6.457229 6.248968 5.371997 5.129178 8.291573 3.013205 1.109056 2.189017 6.261561 7.342107 7.026119 6.018729 5.945149 5.194099 4.772603 5.744288 8.982283 8.255432 8.876404 0.000000 2.440122 2.896673 6.730106 4.332068 6.110340 5.892294 5.395094 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2.722339 1.107418 4.087020 3.221454 5.501867 6.422294 4.011175 4.080781 2.476042 3.094387 2.516443 3.718021 1.792419 0.000000 7.277797 6.961414 2.119277 4.888102 2.697567 3.408772 4.092444 4.596166 1.104564 6.124027 8.835296 9.975431 3.129076 2.429408 3.663129 3.801284 4.241594 4.802667 5.514409 4.729318 0.000000 6.539038 6.585172 2.177179 4.602212 2.801403 2.799968 4.242219 4.243038 1.119080 5.649141 8.044709 9.064731 2.661042 3.099839 3.097369 2.664599 4.762914 4.931181 4.923752 4.753989 1.799346 0.000000 6.864952 7.332722 2.120504 4.889788 3.412505 2.697071 4.600938 4.092323 1.104701 6.138105 8.592848 9.520185 3.800450 3.666159 2.428140 3.134013 4.746683 5.530930 4.777600 4.232310 1.787048 1.799871 0.000000 2.454176 2.921411 7.153842 4.314797 6.581715 6.375614 5.395743 5.141189 8.472544 3.012841 1.101060 2.210090 6.462729 7.434099 7.116462 6.231706 5.876829 5.170334 4.747982 5.646936 9.131402 8.532144 9.024346 0.000000 2.454604 2.921390 6.860576 4.321537 6.261660 6.028826 5.409580 5.139304 7.994040 3.015632 1.101051 2.209830 5.854310 7.173797 6.819093 5.580998 6.169851 5.175000 4.724158 5.935048 8.715316 7.824497 8.594736 1.785329 0.000000 2.988075 5.207474 7.904409 5.632376 7.751569 6.699259 7.018366 5.826170 8.961203 4.603647 2.198771 1.104464 7.426610 8.796950 7.147299 6.235094 7.656238 7.113563 4.976895 6.560860 9.869846 8.796176 9.288589 3.129327 2.567965 0.000000 2.988297 5.207623 8.161790 5.627784 8.013755 7.014744 7.008215 5.828609 9.392651 4.602252 2.198695 1.104443 7.917143 9.011739 7.433303 6.826257 7.421944 7.110567 5.000414 6.301368 10.241011 9.433879 9.689549 2.567849 3.129085 1.791146 0.000000 3.779598 5.171784 8.910343 6.308494 8.528551 7.862662 7.569212 6.805218 10.085508 5.067919 2.165792 1.105556 8.234959 9.489212 8.435719 7.489075 8.149546 7.446935 6.094814 7.436618 10.895567 9.975266 10.522580 2.553515 2.552790 1.786439 1.786523 0.000000 1.4123532 0.3523216 0.2980633 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 30188 LenC2= 5726 LenP2D= 18207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.69D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.11582914550 -1219.16204983065 -0.046220685153 -1219.29090814680 -0.128858316149 -1219.28652556210 0.004382584697 -1219.30966463550 -0.023139073401 -1219.31715494465 -0.007490309146 -1219.31728932491 -0.000134380264 -1219.31730631203 -0.000016987113 -1219.31730752452 -0.000001212497 -1219.31734666799 -0.000039143469 -1219.31734699508 -0.000000327092 -1219.31734693158 0.000000063503 -1219.31734705420 -0.000000122623 -1219.31734706730 -0.000000013091 -1219.31734706763 -0.000000000330 -1219.31734706768 -0.000000000055 -1219.31734706769 -0.000000000007 -1219.31734707 17 1.215354516466e+03 -4.767948865869e+03 1.387304765466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21875826e-01 7.51359266e-01 6.27065283e-01 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 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005899793 0.019493334 0.025478457 0.012376732 -0.017782967 -0.032414384 0.000506653 0.013225933 -0.011675385 -0.028881441 -0.002980952 0.013566825 -0.005071059 -0.007092074 0.009151466 -0.006274292 -0.008317155 0.008445548 0.000888933 -0.008712437 -0.001741970 0.000327308 -0.002042951 0.007679646 -0.001881422 -0.011616935 0.011513500 0.004915098 -0.004561134 -0.003946374 0.010993841 -0.008234586 -0.017261492 0.013809080 0.010080485 0.003077004 0.001940001 0.003815815 -0.000301577 0.002427058 0.001873084 0.002042310 0.001105841 -0.002251788 -0.002177255 0.001366181 0.000471756 -0.004344628 -0.001057591 0.005628016 -0.001737374 0.001903760 0.009282226 0.007728849 -0.000236990 -0.003938098 -0.006843044 -0.000992063 0.004127044 -0.005771419 -0.000540487 -0.001167400 -0.001553578 0.003889397 0.006253705 -0.006998784 0.000008412 0.001771419 0.001444574 -0.003642238 0.003250373 0.001195780 -0.001142001 -0.000898525 0.004835659 -0.003062813 0.003030545 -0.000449022 -0.000335573 -0.001932274 0.003729108 0.002559469 -0.000774459 -0.002672439 0.032414384 0.008523335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.32773907896 -1219.32775417720 -0.000015098239 -1219.32775112265 0.000003054556 -1219.32775479944 -0.000003676789 -1219.32775488620 -0.000000086761 -1219.32775489782 -0.000000011622 -1219.32775489862 -0.000000000803 -1219.32775489866 -0.000000000040 -1219.32775489865 0.000000000010 -1219.32775490 9 1.215028924535e+03 -4.737032236479e+03 1.372006473782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -88.090678 -88.028039 -14.049610 -14.000653 -9.992486 -9.944404 -9.933622 -9.933518 -9.929646 -9.923662 -9.919154 -9.895296 -7.691927 -7.630104 -5.714976 -5.709851 -5.701920 -5.653847 -5.645945 -5.641330 -0.896993 -0.845672 -0.741574 -0.712639 -0.700635 -0.655361 -0.633966 -0.601264 -0.591952 -0.552382 -0.531962 -0.488472 -0.444301 -0.432839 -0.427670 -0.423335 -0.407400 -0.404903 -0.399597 -0.371643 -0.363017 -0.350297 -0.344858 -0.343362 -0.327260 -0.322521 -0.318623 -0.315851 -0.308114 -0.296587 -0.274003 -0.205273 -0.187651 -0.175348 -0.172405 -0.047317 -0.003817 0.017028 0.065179 0.077892 0.080861 0.086315 0.110296 0.112534 0.116788 0.121004 0.124137 0.127514 0.149507 0.150576 0.162684 0.166403 0.168452 0.170849 0.174250 0.180208 0.189976 0.192815 0.194339 0.202129 0.205139 0.214257 0.219140 0.236431 0.241391 0.266541 0.268658 0.278612 0.282230 0.293066 0.302621 0.312971 0.327997 0.331910 0.336336 0.349135 0.354846 0.360399 0.372394 0.390471 0.425701 0.437739 0.448866 0.463862 0.465423 0.493460 0.518716 0.532359 0.574695 0.588565 0.606807 0.613687 0.631696 0.638897 0.674830 0.698229 0.733727 0.765697 0.808263 0.829049 0.857333 0.877360 0.886827 0.908140 0.917182 0.925101 0.939761 0.974943 1.005103 1.011013 1.023680 1.040312 1.061203 1.066878 1.069874 1.103331 1.114743 1.138718 1.141492 1.154042 1.167537 1.203069 1.207299 1.257575 1.276275 1.419391 1.482440 1.493307 5.142948 5.157213 5.162196 5.204362 5.242630 5.304444 7.356490 7.461087 22.399279 22.481478 22.520759 22.560087 22.569572 22.610653 22.628671 22.659348 31.473575 31.516479 191.592568 191.709443 121.096153 121.096127 22.046926 22.049628 15.959766 15.957008 15.956910 15.957903 15.957927 15.957720 15.957605 15.957364 18.392367 18.391124 17.452205 17.460542 17.471966 17.449909 17.463859 17.468470 1.795283 1.811877 1.781484 1.498519 1.547859 1.700640 1.988622 1.632960 1.703317 1.508880 1.541975 1.324140 1.388697 1.285012 1.181683 1.175131 1.038244 1.199360 1.217343 1.236048 1.606369 1.115969 1.245090 1.254797 1.222141 1.292338 1.302791 1.386164 1.597967 1.337412 1.848375 1.865435 1.811447 1.730269 1.839345 1.948757 1.958451 2.469214 1.491640 1.649297 1.619422 1.317633 1.184374 1.293323 1.313186 1.134967 1.201329 1.172670 1.317178 1.397514 1.207833 1.239673 1.103675 1.113099 1.440319 1.143310 1.210165 1.344053 1.300722 1.392280 1.394101 1.450484 1.415797 1.513923 1.371910 1.346822 1.386008 1.537962 1.331352 1.334308 1.461513 1.904922 1.883591 1.747562 2.436218 2.138348 2.153034 1.695160 1.799464 1.895142 2.899495 1.869940 1.903659 2.356144 2.405092 2.356259 2.515974 1.866165 2.642583 2.303594 2.618655 2.504977 2.372312 2.583815 2.699027 2.516128 2.511320 2.589917 2.638226 2.984089 2.797242 2.774519 2.943924 2.948601 3.039920 2.842526 2.905816 2.813087 2.904301 2.879805 2.608857 2.733934 2.674401 2.518143 2.635782 2.670053 2.774054 2.664645 2.592309 2.703350 2.727663 2.632268 2.883396 2.737074 2.578982 3.702687 4.147248 2.874948 13.838734 13.855987 13.885914 13.927645 13.847451 13.881771 29.712904 29.751310 57.394305 57.400678 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97792 1.00818 1.07797 0.85255 1.79249 1.80120 1.80128 0.21171 0.21075 0.21075 0.62397 0.73072 0.73198 0.45407 0.70040 0.69649 0.74103 1.22738 0.97734 1.00950 1.06078 0.88458 1.80486 1.79888 1.79237 0.21058 0.21199 0.21306 0.77210 0.68897 0.60616 0.82778 0.70278 0.48441 1.15941 0.83092 0.83385 0.73161 0.90041 1.04514 1.06457 0.05229 0.21496 0.23204 1.15921 0.83112 0.82525 0.65885 0.97986 1.05480 1.03326 0.07805 0.22387 0.16027 1.17434 0.81421 0.73311 0.62082 0.88695 0.90343 0.84195 0.09597 0.16555 0.12298 1.17434 0.81421 0.73290 0.62041 0.84739 0.85804 0.92643 0.05503 0.12599 0.19858 1.17430 0.81415 0.73430 0.63700 0.84351 0.84820 0.95118 0.05047 0.12044 0.19791 1.17430 0.81415 0.73311 0.64667 0.90120 0.91260 0.83012 0.07956 0.16939 0.11739 1.17429 0.81433 0.73478 0.68464 0.81671 0.92208 0.93803 0.10483 0.20536 0.21795 1.17465 0.81419 0.77462 0.62420 0.82638 0.81192 0.85188 0.16952 0.23314 0.17406 1.17439 0.81420 0.72784 0.74713 0.78386 0.94070 0.90028 0.10015 0.19107 0.18430 1.17423 0.81439 0.72271 0.68940 0.89377 0.89767 0.91983 0.17677 0.16741 0.20459 0.50890 0.28952 0.51405 0.26514 0.51410 0.26702 0.50870 0.29367 0.51104 0.26025 0.50365 0.24292 0.51204 0.24655 0.51033 0.25506 0.51272 0.26084 0.50872 0.29859 0.51280 0.26263 0.50697 0.20922 0.50703 0.21035 0.50883 0.26346 0.50878 0.26258 0.50783 0.26572 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 S S N N C C C C C C C C H H H H H H H H H H H H H H H H 0.149185 -0.014583 -0.065201 -0.004557 -0.359304 -0.353325 -0.371453 -0.378474 -0.613004 -0.454564 -0.563931 -0.660791 0.201579 0.220809 0.218881 0.197634 0.228703 0.253428 0.241414 0.234614 0.226445 0.192697 0.224569 0.283804 0.282621 0.227712 0.228637 0.226455 0.00000 -9.00555978e-01 7.01015028e-01 6.14774884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2890 1.7818 1.5626 3.2948 -77.5089 -88.4514 -92.9390 3.8115 3.7061 -0.8940 8.7909 -2.1516 -6.6393 3.8115 3.7061 -0.8940 -37.3276 -71.1553 95.9461 -22.6521 2.7765 16.9951 -29.4375 -17.8236 28.9338 -13.8652 -3510.3317 -745.4151 -625.6165 -201.3432 142.1770 -242.5924 -132.3807 147.5863 -133.6165 -735.5507 -747.5353 -223.2560 -38.6608 46.5543 -83.0062 0 -1219.3277549 7.334E-9 2.137E-5 6.5358098,-1.5996793,-4.9361304,2.8337805,2.7554226,-0.6646591 C01 [X(C8H16N2S2)] -0.900556 0.701015 0.6147749 @ -0.000047536 -0.000027864 -0.000013012 0.000007190 -0.000010145 -0.000021755 0.000026923 -0.000012138 0.000029947 -0.000054686 -0.000024787 -0.000003361 -0.000010002 0.000020057 -0.000029827 -0.000010318 0.000019094 -0.000034835 0.000018657 -0.000024903 0.000013106 0.000032422 -0.000012150 0.000019317 -0.000000895 0.000004790 0.000009805 0.000032658 0.000061249 0.000053480 0.000064240 -0.000026117 -0.000061417 0.000028572 0.000037643 0.000026318 -0.000002512 -0.000004795 0.000012682 -0.000013205 0.000013743 0.000019301 -0.000009165 -0.000004987 -0.000000470 -0.000004913 -0.000000208 0.000003655 -0.000013887 0.000005221 0.000001809 -0.000006847 0.000000615 -0.000003572 -0.000009530 0.000006053 -0.000005193 0.000006518 -0.000006162 -0.000004070 0.000006846 0.000007282 0.000004046 -0.000008464 0.000004229 0.000006777 0.000003537 0.000009865 0.000003475 -0.000008368 0.000000664 0.000010192 -0.000019212 0.000007567 0.000005980 -0.000000676 -0.000019564 -0.000009941 -0.000002070 -0.000004884 -0.000017502 -0.000005277 -0.000019368 -0.000014934 188.22899999999993 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000207109 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.22899999999993 0 1 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5859.inp" -scrdir="/scratch/" chk=000207109-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207109 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 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000240 0.000067 0.093367 0.032626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.6691089924 168 376 168 55 55 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 28 28 28 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 0 188.22899999999993 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122553 0.000000 5.217245 5.286418 0.000000 2.715852 2.740415 2.890032 0.000000 5.037554 4.272031 1.483308 2.481271 0.000000 4.170604 5.047205 1.480324 2.482173 2.438060 0.000000 4.148102 3.144231 2.485843 1.484812 1.539661 2.895362 0.000000 3.026120 4.146443 2.482303 1.484702 2.893121 1.542532 2.461664 0.000000 6.467113 6.534301 1.475916 4.295199 2.461775 2.459108 3.816552 3.814547 0.000000 1.859678 1.713092 4.179996 1.374053 3.585588 3.615869 2.502074 2.546770 5.511329 0.000000 1.893545 3.163126 6.855126 4.177097 6.399230 5.930341 5.404947 4.837454 8.085040 2.905200 0.000000 2.786786 4.698635 7.958507 5.424380 7.687675 6.853872 6.763588 5.790882 9.135192 4.276856 1.535538 0.000000 4.972628 4.099516 2.165981 2.784702 1.119829 2.754693 2.177882 3.339742 2.785638 3.578800 6.168031 7.449669 0.000000 6.059515 4.924546 2.116278 3.427544 1.105807 3.389961 2.165106 3.879208 2.669534 4.491804 7.342182 8.685221 1.798541 0.000000 4.787118 6.060800 2.114842 3.429499 3.391526 1.106058 3.884466 2.168585 2.666563 4.533559 6.626044 7.379854 3.765689 4.214030 0.000000 4.020780 4.943628 2.165514 2.779801 2.753473 1.120377 3.335340 2.179910 2.787872 3.604340 5.639740 6.518722 2.596476 3.765086 1.799543 0.000000 4.692828 3.845550 2.758211 2.112276 2.176590 3.303059 1.107552 2.726001 4.099687 3.180673 6.011078 7.323569 3.094821 2.472819 4.098930 4.016345 0.000000 4.400539 2.535766 3.446666 2.107134 2.193019 3.880525 1.101463 3.399444 4.643313 2.561939 5.301137 6.767342 2.481591 2.545380 4.919342 4.128375 1.802445 0.000000 2.412493 4.389408 3.433551 2.135588 3.887618 2.179399 3.417703 1.100346 4.626959 2.678079 4.304912 5.029580 4.149673 4.921778 2.513369 2.480561 3.730201 4.227570 0.000000 3.720168 4.722795 2.744591 2.113425 3.290725 2.175134 2.722338 1.107419 4.087019 3.221453 5.501867 6.422294 4.011174 4.080780 2.476042 3.094387 2.516443 3.718021 1.792419 0.000000 7.277797 6.961414 2.119277 4.888102 2.697567 3.408772 4.092444 4.596166 1.104564 6.124027 8.835296 9.975431 3.129077 2.429408 3.663129 3.801284 4.241594 4.802668 5.514409 4.729318 0.000000 6.539038 6.585172 2.177179 4.602212 2.801403 2.799968 4.242219 4.243038 1.119080 5.649141 8.044709 9.064731 2.661042 3.099839 3.097369 2.664599 4.762915 4.931181 4.923752 4.753989 1.799346 0.000000 6.864953 7.332722 2.120505 4.889789 3.412505 2.697071 4.600938 4.092323 1.104701 6.138106 8.592849 9.520185 3.800450 3.666159 2.428140 3.134014 4.746683 5.530930 4.777600 4.232310 1.787049 1.799872 0.000000 2.454176 2.921412 7.153841 4.314796 6.581716 6.375615 5.395744 5.141190 8.472544 3.012842 1.101060 2.210090 6.462729 7.434099 7.116462 6.231706 5.876829 5.170335 4.747983 5.646936 9.131402 8.532144 9.024346 0.000000 2.454603 2.921390 6.860575 4.321536 6.261660 6.028826 5.409580 5.139304 7.994040 3.015632 1.101051 2.209829 5.854309 7.173796 6.819092 5.580997 6.169851 5.175000 4.724159 5.935047 8.715316 7.824497 8.594736 1.785329 0.000000 2.988074 5.207474 7.904409 5.632375 7.751569 6.699260 7.018367 5.826170 8.961203 4.603648 2.198771 1.104464 7.426610 8.796950 7.147298 6.235094 7.656239 7.113563 4.976895 6.560860 9.869846 8.796176 9.288589 3.129326 2.567965 0.000000 2.988297 5.207623 8.161789 5.627783 8.013755 7.014744 7.008215 5.828609 9.392651 4.602252 2.198694 1.104444 7.917143 9.011738 7.433302 6.826257 7.421944 7.110567 5.000414 6.301368 10.241011 9.433878 9.689549 2.567848 3.129085 1.791146 0.000000 3.779597 5.171785 8.910343 6.308493 8.528552 7.862662 7.569212 6.805218 10.085508 5.067919 2.165792 1.105556 8.234959 9.489212 8.435719 7.489075 8.149546 7.446935 6.094815 7.436618 10.895567 9.975266 10.522580 2.553514 2.552790 1.786439 1.786523 0.000000 C8H16N2S2 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 0 188.22899999999993 AuxInfo=1/0/N:12,9,11,5,6,7,8,10,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28SS1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4123533 0.3523217 0.2980633 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= 6328 NPrTT= 30188 LenC2= 5726 LenP2D= 18207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.69D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.12340745486 -1219.15071221444 -0.027304759583 -1219.27908749207 -0.128375277632 -1219.26951970843 0.009567783641 -1219.31515580028 -0.045636091852 -1219.32698396294 -0.011828162656 -1219.32744332013 -0.000459357193 -1219.32750252533 -0.000059205202 -1219.32750871991 -0.000006194574 -1219.32774513120 -0.000236411294 -1219.32774521497 -0.000000083766 -1219.32774519069 0.000000024276 -1219.32774545012 -0.000000259429 -1219.32774549709 -0.000000046972 -1219.32774549813 -0.000000001038 -1219.32774549824 -0.000000000108 -1219.32774549827 -0.000000000034 -1219.32774550 17 1.215028952601e+03 -4.737032442878e+03 1.372006635786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191944. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 2.80D+02 9.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 9.60D+01 2.27D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 8.74D-01 1.61D-01. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 3.30D-04 1.75D-03. 43 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 2.20D-08 2.32D-05. 5 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 1.03D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 1.88D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.379 -1.287 140.171 8.813 -5.769 89.201 282.077 -21.973 298.094 31.440 -28.793 151.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119S Thu Nov 9 11:17:48 2017 -88.09066 -88.02805 -14.04961 -14.00066 -9.99249 -9.94441 -9.93362 -9.93352 -9.92965 -9.92365 -9.91915 -9.89529 -7.69191 -7.63011 -5.71496 -5.70984 -5.70190 -5.65386 -5.64595 -5.64134 -0.89699 -0.84567 -0.74157 -0.71264 -0.70063 -0.65536 -0.63396 -0.60127 -0.59195 -0.55238 -0.53196 -0.48848 -0.44430 -0.43284 -0.42767 -0.42334 -0.40739 -0.40490 -0.39960 -0.37164 -0.36302 -0.35030 -0.34485 -0.34335 -0.32726 -0.32252 -0.31862 -0.31585 -0.30811 -0.29659 -0.27400 -0.20527 -0.18765 -0.17535 -0.17241 -0.04732 -0.00380 0.01704 0.06518 0.07789 0.08087 0.08631 0.11030 0.11254 0.11679 0.12100 0.12413 0.12752 0.14951 0.15058 0.16269 0.16641 0.16846 0.17086 0.17426 0.18022 0.18998 0.19281 0.19434 0.20214 0.20513 0.21426 0.21915 0.23643 0.24140 0.26655 0.26866 0.27862 0.28224 0.29306 0.30264 0.31297 0.32800 0.33190 0.33634 0.34914 0.35486 0.36044 0.37240 0.39048 0.42571 0.43769 0.44891 0.46387 0.46542 0.49348 0.51873 0.53238 0.57470 0.58856 0.60682 0.61370 0.63170 0.63886 0.67485 0.69825 0.73374 0.76568 0.80826 0.82907 0.85733 0.87736 0.88683 0.90814 0.91719 0.92512 0.93976 0.97496 1.00510 1.01102 1.02368 1.04034 1.06122 1.06688 1.06988 1.10334 1.11473 1.13873 1.14149 1.15405 1.16752 1.20307 1.20728 1.25758 1.27629 1.41938 1.48242 1.49332 5.14294 5.15720 5.16222 5.20436 5.24262 5.30446 7.35649 7.46108 22.39928 22.48147 22.52077 22.56008 22.56957 22.61065 22.62868 22.65935 31.47358 31.51647 191.59257 191.70944 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 S S N N C C C C C C C C H H H H H H H H H H H H H H H H 0.148951 -0.014375 -0.065159 -0.004697 -0.359101 -0.353674 -0.371588 -0.378051 -0.612952 -0.454496 -0.563953 -0.660762 0.201562 0.220764 0.218922 0.197687 0.228733 0.253443 0.241302 0.234591 0.226441 0.192674 0.224560 0.283786 0.282605 0.227706 0.228633 0.226447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N C C C C C C C C 0.148951 -0.014375 -0.065159 -0.004697 0.063225 0.062935 0.110589 0.097842 0.030724 -0.454496 0.002437 0.022024 0.00000 8.21703628e-01 -9.95378200e-01 -1.19756812e-01 1.89378692e+02 -1.28726083e+00 1.40171195e+02 8.81298748e+00 -5.76925020e+00 8.92012198e+01 -11.0065 0.0017 0.0020 0.0023 3.5760 11.6171 20.8796 40.7284 54.3996 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 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 20.5630 40.1796 54.3738 68.4370 113.3313 162.0503 175.8593 230.0205 236.1827 250.5247 282.6781 298.4515 314.6221 331.1790 398.5438 411.0507 421.7118 470.5399 517.4091 520.9830 618.9053 636.3779 743.4019 774.9728 811.6590 833.5452 903.3092 967.7921 994.1668 1000.7862 1032.1073 1045.3393 1045.6392 1063.2488 1069.0745 1077.9959 1126.7782 1145.8788 1148.8390 1194.5488 1225.2779 1225.5962 1239.3153 1271.4741 1286.6166 1292.0126 1334.5486 1347.7218 1354.9062 1371.0521 1395.3867 1428.0595 1433.1472 1444.7683 1451.7803 1456.8841 1462.8866 1471.4297 1472.9175 1476.6019 1482.2327 1482.3352 2854.6955 2859.9562 2874.4497 2987.0264 2991.8292 2996.1684 3023.6391 3031.7885 3037.6896 3044.9297 3081.0428 3081.4985 3084.7222 3086.7461 3100.0709 3125.8500 2.9773 2.8761 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