Gaussian 09 GINC-KIMIK2031 CBGUSER 000278188 EM64L-G09RevD.01 25-Mar-2018 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 262.17839999999984 0 1 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19161.inp" -scrdir="/scratch/" chk=000278188.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 000278188 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 17 18 13 15 12 13 10 25 11 26 14 27 17 15 16 28 15 17 16 30 31 11 12 19 13 20 14 21 22 23 24 18 18 29 1.8602 1.7677 1.4647 1.416 1.4304 0.9823 1.4211 1.0017 1.4276 0.981 1.2083 1.4167 1.4225 1.0195 1.2974 1.458 1.4053 1.0143 1.0097 1.5523 1.5418 1.1139 1.5402 1.113 1.5372 1.1123 1.1102 1.1042 1.1094 1.3689 1.4581 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 13 12 10 11 14 15 15 16 15 16 16 30 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 14 1 1 1 2 2 11 5 5 5 12 12 23 1 1 7 7 7 9 6 6 8 16 16 17 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 13 25 26 27 16 28 28 17 30 31 31 11 12 19 12 19 19 10 13 20 13 20 20 10 14 21 14 21 21 2 11 22 11 22 22 12 23 24 23 24 24 7 8 8 9 18 18 8 18 18 17 29 29 100.8455 110.9868 110.1771 109.523 110.7328 116.9612 121.5016 121.222 121.1985 116.4223 119.109 113.2099 109.6829 105.1131 110.4629 105.7961 111.8731 113.5886 106.5208 109.4213 110.0408 104.7985 111.6051 114.0806 107.7553 104.4182 105.8926 113.5264 111.2874 113.2663 100.2245 112.1387 110.3935 109.9628 108.4542 114.6506 110.4003 110.4132 103.4301 111.4021 111.7539 109.1633 114.013 121.3238 124.662 116.1818 120.0158 123.7292 117.9445 127.2112 114.8442 122.2832 122.2525 115.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 15 13 13 13 13 13 12 12 12 25 25 25 26 26 26 27 27 27 16 16 28 28 15 15 28 28 17 17 15 15 30 30 31 31 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 10 10 10 21 21 21 7 7 9 9 6 6 8 8 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 15 15 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 15 15 15 15 16 16 16 16 15 15 17 17 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 2 11 22 7 8 10 14 21 1 11 22 11 12 19 10 13 20 12 23 24 1 8 1 8 9 18 9 18 1 7 6 18 7 18 7 18 4 13 20 4 13 20 4 13 20 2 14 21 2 14 21 2 14 21 1 2 22 1 2 22 1 2 22 5 23 24 5 23 24 5 23 24 17 29 17 29 16 29 16 29 174.5213 -68.8687 60.3028 -168.0885 11.5158 5.5971 126.6005 -113.5807 117.7668 -0.4577 -126.5449 84.0716 -162.5956 -39.6942 168.2775 -78.9502 47.1454 -62.9158 60.7139 177.3917 -178.8268 1.5843 -5.1998 175.2113 174.954 -2.0497 1.308 -175.6957 179.538 -0.9015 -179.4777 0.6171 170.2733 -12.8464 28.9801 -154.1396 -123.4021 120.6797 -3.2749 123.7076 7.7894 -116.1652 -0.4661 -116.3843 119.6612 -124.3488 120.5285 -8.6686 -8.3103 -123.433 107.3698 114.7828 -0.3398 -129.537 130.7569 -118.6539 3.8421 -115.3514 -4.7622 117.7338 7.0068 117.596 -119.908 -169.5282 67.4163 -54.9959 -52.4411 -175.4967 62.0911 75.7438 -47.3118 -169.724 1.9483 -178.9646 -174.8184 4.2688 178.9335 -0.2115 -1.1717 179.6833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8268 LenP2D= 26418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.89D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00201 0.00254 0.00503 0.00664 0.01025 0.01099 0.01255 0.01315 0.01450 0.01480 0.01745 0.01842 0.01997 0.02195 0.02496 0.03106 0.03548 0.04344 0.04848 0.04968 0.05410 0.05780 0.05903 0.05904 0.06040 0.06237 0.06599 0.06785 0.07204 0.08177 0.09690 0.11068 0.11683 0.13304 0.13741 0.14525 0.14993 0.15692 0.15942 0.15982 0.16023 0.16521 0.17334 0.18271 0.19890 0.20309 0.20476 0.22492 0.23291 0.24276 0.24598 0.24793 0.25240 0.25380 0.25970 0.27444 0.28190 0.28722 0.32055 0.32261 0.32306 0.32498 0.32628 0.32966 0.33372 0.34356 0.34790 0.35189 0.36450 0.39319 0.39803 0.41001 0.41922 0.42859 0.44402 0.45057 0.45542 0.46000 0.46151 0.46636 0.49715 0.51021 0.52691 0.65783 0.82146 0.91292 RFO step: Lambda=-1.48128042D-07. 1 2 0.00131480 0.00000089 0.00000381 0.00000374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A53 A54 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.74252 3.44368 2.83442 2.71789 2.76286 1.87144 2.72240 1.90322 2.77169 1.88436 2.39240 2.64898 2.65303 1.93167 2.48135 2.75043 2.61477 1.92009 1.92141 2.91277 2.90877 2.09788 2.95431 2.09654 2.89143 2.09524 2.07837 2.08227 2.09855 2.62540 2.75219 2.06376 1.71172 1.86775 1.89897 1.84621 1.89599 2.09275 2.07763 2.11090 2.10487 2.07749 2.14146 2.05951 2.01548 1.90091 1.93656 1.80281 1.88172 1.92122 1.90847 1.98362 1.95779 1.77756 1.90971 1.91753 1.77618 1.92874 1.91605 1.99620 1.92109 1.92046 1.87026 1.95397 1.82486 1.89724 1.92926 1.98461 1.90304 1.85391 1.95057 1.93917 1.91640 1.90031 1.98577 2.14817 2.14924 2.02868 2.07496 2.17949 2.06910 2.18473 2.02919 2.11490 2.10687 2.06139 3.09585 -1.10868 1.04759 -2.94111 0.20000 0.63103 2.75807 -1.40368 1.82519 -0.28968 -2.47942 1.10777 3.12585 -1.03989 3.11254 -1.19778 0.99068 0.71376 2.80482 -1.40808 -3.11875 0.02332 0.08847 -3.05265 3.13243 -0.02067 -0.07606 3.05402 3.14150 -0.00062 3.13709 -0.02252 3.09978 -0.02953 -0.14836 3.00552 -1.55957 2.61982 0.59107 2.65041 0.54662 -1.48213 0.61684 -1.48695 2.76748 -2.87862 1.32481 -0.84758 -0.72761 -2.80737 1.30342 1.27779 -0.80196 -2.97436 2.00035 -2.22017 -0.06314 -2.23244 -0.16977 1.98726 -0.20940 1.85327 -2.27288 3.06261 1.02512 -1.07811 -1.22894 3.01675 0.91352 0.94379 -1.09371 3.08624 -0.00326 3.13036 3.12574 -0.02382 -3.13663 0.01273 0.02432 -3.10950 0.00007 -0.00001 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00009 0.00005 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00008 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00062 0.00000 0.00009 0.00001 -0.00017 -0.00009 0.00000 0.00025 0.00009 0.00018 0.00001 0.00003 0.00001 0.00000 0.00006 0.00017 -0.00011 -0.00002 -0.00004 0.00000 0.00013 0.00003 -0.00030 0.00006 -0.00009 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00010 0.00002 0.00050 -0.00033 -0.00015 0.00007 -0.00006 0.00001 -0.00007 -0.00010 0.00012 0.00004 0.00025 -0.00013 -0.00003 -0.00002 -0.00003 -0.00005 0.00027 0.00001 -0.00010 -0.00003 -0.00015 0.00001 0.00005 0.00023 -0.00005 -0.00015 0.00000 -0.00007 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0.00014 -0.00005 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00001 0.00003 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00004 0.00001 0.00007 0.00004 -0.00005 0.00004 -0.00004 0.00002 0.00010 0.00002 -0.00005 -0.00008 -0.00005 -0.00001 0.00020 0.00000 0.00029 -0.00006 0.00001 0.00004 -0.00008 -0.00019 -0.00001 -0.00009 0.00010 0.00006 -0.00012 0.00007 0.00011 -0.00011 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00009 0.00009 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 -0.00029 -0.00030 -0.00040 0.00072 0.00056 0.00001 0.00003 0.00012 -0.00016 -0.00008 -0.00009 -0.00063 -0.00072 -0.00081 0.00067 0.00087 0.00057 0.00034 0.00033 0.00036 -0.00020 -0.00004 -0.00066 -0.00050 -0.00023 0.00008 0.00024 0.00054 0.00010 -0.00008 -0.00016 0.00014 0.00078 0.00045 0.00242 0.00209 -0.00015 -0.00023 -0.00001 -0.00002 -0.00010 0.00012 -0.00010 -0.00018 0.00004 0.00019 0.00028 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-0.00056 -0.00037 -0.00051 0.00104 0.00033 -0.00060 -0.00063 -0.00050 0.00072 0.00071 0.00035 -0.00047 -0.00052 -0.00077 0.00108 0.00141 0.00105 -0.00005 -0.00012 -0.00003 -0.00034 0.00038 -0.00129 -0.00057 -0.00045 -0.00009 0.00051 0.00087 0.00047 -0.00031 -0.00030 -0.00002 0.00045 0.00007 0.00370 0.00333 0.00022 0.00003 0.00032 0.00039 0.00020 0.00049 0.00038 0.00019 0.00049 0.00013 -0.00002 0.00015 0.00024 0.00009 0.00026 0.00040 0.00025 0.00042 -0.00135 -0.00122 -0.00087 -0.00071 -0.00058 -0.00023 -0.00104 -0.00091 -0.00057 0.00039 0.00055 0.00044 0.00048 0.00063 0.00052 0.00024 0.00039 0.00028 -0.00023 0.00012 0.00016 0.00051 0.00059 0.00025 0.00029 -0.00005 3.74320 3.44367 2.83454 2.71779 2.76280 1.87135 2.72238 1.90357 2.77186 1.88454 2.39239 2.64901 2.65302 1.93167 2.48145 2.75075 2.61461 1.92007 1.92137 2.91276 2.90896 2.09789 2.95402 2.09663 2.89120 2.09525 2.07839 2.08229 2.09857 2.62544 2.75214 2.06377 1.71184 1.86780 1.89944 1.84589 1.89591 2.09285 2.07752 2.11096 2.10476 2.07743 2.14171 2.05959 2.01568 1.90070 1.93648 1.80278 1.88188 1.92117 1.90904 1.98356 1.95770 1.77757 1.90947 1.91735 1.77621 1.92888 1.91610 1.99611 1.92097 1.92046 1.87033 1.95386 1.82447 1.89740 1.92935 1.98476 1.90280 1.85387 1.95071 1.93925 1.91644 1.90034 1.98552 2.14842 2.14925 2.02881 2.07485 2.17947 2.06918 2.18469 2.02917 2.11502 2.10688 2.06125 3.09529 -1.10905 1.04708 -2.94007 0.20033 0.63043 2.75744 -1.40418 1.82591 -0.28896 -2.47907 1.10731 3.12533 -1.04066 3.11363 -1.19636 0.99173 0.71371 2.80471 -1.40811 -3.11909 0.02369 0.08718 -3.05322 3.13198 -0.02077 -0.07555 3.05489 -3.14122 -0.00093 3.13679 -0.02254 3.10023 -0.02945 -0.14466 3.00884 -1.55935 2.61985 0.59139 2.65080 0.54682 -1.48164 0.61722 -1.48676 2.76797 -2.87849 1.32480 -0.84743 -0.72737 -2.80728 1.30369 1.27819 -0.80171 -2.97394 1.99900 -2.22139 -0.06401 -2.23314 -0.17035 1.98703 -0.21044 1.85236 -2.27345 3.06301 1.02567 -1.07768 -1.22847 3.01738 0.91404 0.94403 -1.09332 3.08653 -0.00349 3.13048 3.12590 -0.02331 -3.13604 0.01298 0.02461 -3.10956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.006065 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.553263e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 17 18 13 15 12 13 10 25 11 26 14 27 17 15 16 28 15 17 16 30 31 11 12 19 13 20 14 21 22 23 24 18 18 29 1.9805 1.8223 1.4999 1.4382 1.462 0.9903 1.4406 1.0071 1.4667 0.9972 1.266 1.4018 1.4039 1.0222 1.3131 1.4555 1.3837 1.0161 1.0168 1.5414 1.5393 1.1102 1.5634 1.1094 1.5301 1.1088 1.0998 1.1019 1.1105 1.3893 1.4564 1.0921 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A53 A54 13 12 10 11 14 15 15 16 15 16 16 30 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 14 1 1 1 2 2 11 5 5 5 12 12 23 1 1 7 7 7 9 6 6 8 16 16 17 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 13 25 26 27 16 28 28 17 30 31 31 11 12 19 12 19 19 10 13 20 13 20 20 10 14 21 14 21 21 2 11 22 11 22 22 12 23 24 23 24 24 7 8 8 9 18 18 8 18 18 17 29 29 98.0741 107.0142 108.8032 105.7803 108.6325 119.9056 119.0395 120.9459 120.6001 119.0313 122.6966 118.001 115.4784 108.914 110.9565 103.2931 107.8145 110.0777 109.3475 113.6529 112.1732 101.8467 109.4182 109.8666 101.7675 110.5085 109.7814 114.374 110.0705 110.0345 107.1578 111.9543 104.5565 108.7037 110.5384 113.71 109.0362 106.2215 111.7591 111.1063 109.8018 108.8799 113.7762 123.0812 123.1425 116.2347 118.8863 124.8753 118.5509 125.176 116.2642 121.175 120.7147 118.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 15 13 13 13 13 13 12 12 12 25 25 25 26 26 26 27 27 27 16 16 28 28 15 15 28 28 17 17 15 15 30 30 31 31 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 10 10 10 21 21 21 7 7 9 9 6 6 8 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 13 13 13 15 15 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 15 15 15 15 16 16 16 16 15 15 17 17 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 2 11 22 7 8 10 14 21 1 11 22 11 12 19 10 13 20 12 23 24 1 8 1 8 9 18 9 18 1 7 6 18 7 18 7 18 4 13 20 4 13 20 4 13 20 2 14 21 2 14 21 2 14 21 1 2 22 1 2 22 1 2 22 5 23 24 5 23 24 5 23 24 17 29 17 29 16 29 16 177.3791 -63.5228 60.0227 -168.5133 11.4593 36.1554 158.0258 -80.4247 104.5758 -16.5972 -142.0605 63.4707 179.0982 -59.5814 178.3355 -68.6275 56.7616 40.8956 160.7044 -80.6768 -178.6913 1.3361 5.0688 -174.9039 179.4752 -1.1845 -4.3578 174.9824 -180.0055 -0.0354 179.7419 -1.2904 177.6041 -1.6918 -8.5007 172.2035 -89.3569 150.1048 33.866 151.8573 31.3189 -84.9199 35.3423 -85.1961 158.5651 -164.9326 75.9062 -48.5629 -41.6892 -160.8503 74.6805 73.2121 -45.9491 -170.4182 114.6117 -127.2062 -3.6175 -127.9092 -9.7271 113.8616 -11.9975 106.1846 -130.2267 175.4749 58.7348 -61.7714 -70.4131 172.8468 52.3406 54.0751 -62.6649 176.8288 -0.1868 179.3566 179.0919 -1.3648 -179.7158 0.7293 1.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529931 0.000000 4.276193 3.406247 0.000000 3.891612 3.392482 3.410989 0.000000 5.978734 3.646063 3.507395 4.736575 0.000000 4.968257 6.263503 6.582722 3.994920 8.659598 0.000000 2.677678 5.132297 6.344769 5.314605 8.526110 4.064790 0.000000 2.681876 4.278949 5.118580 3.145288 7.184645 2.288435 2.404356 0.000000 5.069895 7.530456 8.494174 7.331432 10.890916 4.830253 2.400503 4.206697 0.000000 3.793855 2.428930 1.430386 2.384015 2.916679 6.012666 6.020229 4.531570 8.282031 0.000000 2.827021 2.422087 2.439529 1.421053 4.304095 4.524301 4.687552 2.992494 6.891920 1.552287 0.000000 3.565159 1.464659 2.360758 3.456338 2.435421 6.902410 6.150853 5.091123 8.528764 1.541809 2.467746 0.000000 1.860205 1.416004 3.459854 2.418096 4.545894 4.848938 4.110728 2.897296 6.463797 2.450140 1.540210 2.374001 0.000000 4.848460 2.372676 3.501930 4.205462 1.427643 7.916834 7.441439 6.257917 9.832712 2.575358 3.630907 1.537242 3.443203 0.000000 1.767687 3.968176 5.168779 3.916839 7.242004 3.465537 1.416700 1.297387 3.683186 4.699696 3.309757 4.932528 2.796879 6.196594 0.000000 4.005321 6.363500 7.327618 5.941864 9.649600 3.608130 1.422526 2.806898 1.405275 7.014918 5.574259 7.340546 5.200636 8.615781 2.420337 0.000000 4.053728 5.718557 6.307254 4.090955 8.489679 1.208271 2.859623 1.458043 3.785307 5.791278 4.249984 6.494000 4.321331 7.624544 2.401847 2.476351 0.000000 4.515317 6.590458 7.313623 5.451803 9.631198 2.391033 2.417799 2.457351 2.446440 6.919666 5.398690 7.476477 5.272106 8.686715 2.751060 1.368914 1.458140 0.000000 4.763547 3.179161 2.097831 2.394062 2.592044 6.315174 6.893347 5.148458 9.111058 1.113924 2.222341 2.234400 3.197977 2.630067 5.520384 7.792644 6.292367 7.542845 0.000000 2.791201 3.193125 2.464627 2.083762 5.123155 4.202509 4.231685 2.695352 6.298837 2.218231 1.112965 3.209146 2.238258 4.546693 2.973540 5.035113 3.843953 4.881710 2.974658 0.000000 3.696406 2.067510 2.350976 4.327337 2.878034 7.519828 6.289584 5.578698 8.634488 2.204432 3.136505 1.112276 3.034097 2.225097 5.218219 7.552273 6.997316 7.842319 3.030161 3.580652 0.000000 2.476327 2.057388 4.413268 2.499039 5.019508 4.593613 4.273444 2.883176 6.516508 3.230899 2.243023 3.153951 1.110196 3.856558 2.993603 5.222198 4.165289 5.166551 3.712755 3.018554 3.962095 0.000000 5.154212 2.694729 4.323035 5.161382 2.087389 8.693223 7.801415 6.891942 10.199838 3.533324 4.483465 2.195746 3.998350 1.104234 6.662008 9.056060 8.300035 9.259794 3.719179 5.355639 2.517695 4.372074 0.000000 5.040232 2.597601 4.081515 3.861618 2.001177 7.564207 7.490563 6.091749 9.846448 2.875748 3.640500 2.204104 3.400732 1.109420 6.191506 8.573961 7.381374 8.521191 2.670770 4.691441 3.143142 3.499742 1.804003 0.000000 4.970468 4.249123 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2.944099 4.342464 2.674724 5.507198 2.877584 2.543130 2.905723 5.872223 0.000000 2.746193 5.485130 7.342707 5.784463 8.630311 5.103788 1.022195 3.287483 2.568445 6.525872 5.218872 6.331745 4.521360 7.723070 2.097845 2.119388 3.840748 3.337164 7.213782 4.812320 6.020006 4.639536 7.804557 8.209959 7.666880 5.144881 8.541932 0.000000 5.681885 7.801529 8.458071 5.891961 10.725593 2.701243 3.404838 3.461644 2.745413 7.841999 6.311820 8.461086 6.391935 9.947791 3.865635 2.161652 2.193744 1.092096 8.253527 5.976741 8.424885 6.153824 10.433715 10.157780 8.263205 4.895426 10.293455 4.260748 0.000000 6.003595 8.597428 9.788121 7.617909 11.681275 5.050066 3.293559 4.831057 1.016069 9.128967 7.625221 9.371055 7.349549 10.853977 4.492853 2.076413 4.127409 2.683117 9.705128 7.156331 9.133408 7.220641 11.115901 11.226366 9.803460 6.687001 11.398408 3.579861 2.546310 0.000000 5.086265 7.821012 9.334293 7.549273 10.887271 5.749923 2.589809 4.772717 1.016767 8.643500 7.235702 8.614338 6.748442 10.047786 3.985911 2.113843 4.591429 3.376679 9.321784 6.721563 8.261676 6.759908 10.166129 10.527950 9.520788 6.735778 10.719359 2.379026 3.752508 1.742489 0.000000 0.8528042 0.1818875 0.1591922 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8220 LenP2D= 26285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1287.58058992755 -1286.58465684877 0.995933078784 -1287.52714348000 -0.942486631234 -1287.93387257583 -0.406729095832 -1287.92184855563 0.012024020206 -1287.98084579473 -0.058997239104 -1287.98462402022 -0.003778225489 -1287.98501430178 -0.000390281560 -1287.98514575074 -0.000131448960 -1287.98515097413 -0.000005223394 -1287.98519066431 -0.000039690178 -1287.98519070996 -0.000000045653 -1287.98519073011 -0.000000020149 -1287.98519142356 -0.000000693450 -1287.98519148240 -0.000000058839 -1287.98519148394 -0.000000001538 -1287.98519148415 -0.000000000207 -1287.98519148415 -0.000000000001 -1287.98519148417 -0.000000000022 -1287.98519148 19 1.283876149320e+03 -6.061472802822e+03 1.974849469063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07102315e+00 -1.63222946e+00 -1.90372544e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009314541 -0.023573242 -0.017329764 0.006596779 -0.014804384 0.010034420 0.014226092 0.002640780 -0.024950547 -0.006527325 0.025597221 0.018098918 0.024916083 0.012997745 0.001545950 0.009738830 0.071819846 0.039945056 -0.008105590 0.022528704 0.005824816 0.002187748 0.010679112 0.006241564 0.007959772 0.001651154 0.010610544 -0.003931181 -0.007101001 -0.001204477 0.001991709 0.003004913 0.008048105 0.002469991 -0.006579480 0.009157082 -0.005697469 0.000825920 0.004837534 -0.004792627 -0.002072790 0.004718328 -0.016096226 -0.007069150 -0.009282311 -0.002727686 -0.020701225 -0.015332624 -0.004932079 -0.068763490 -0.035188562 0.003284240 0.014447657 0.008608484 -0.007876125 -0.005436167 0.001821379 0.002814236 -0.009402831 0.001073880 0.006216859 0.006425408 0.002329249 -0.002869417 0.006304053 -0.007596810 -0.005170394 -0.003734744 0.000467670 -0.005294174 -0.003007301 -0.005863256 0.000598539 0.005712422 -0.001645085 0.002943282 -0.005025080 -0.000547251 0.003536816 -0.001827905 -0.006580655 0.001108980 -0.001601218 -0.000321946 -0.005561499 0.000309870 -0.002188978 -0.001958194 0.006710551 -0.001444119 0.000264573 -0.010955349 -0.003886595 0.071819846 0.014786572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.01751384275 -1288.01752714301 -0.000013300258 -1288.01752692774 0.000000215266 -1288.01752726939 -0.000000341651 -1288.01752728289 -0.000000013495 -1288.01752729241 -0.000000009520 -1288.01752729274 -0.000000000328 -1288.01752729280 -0.000000000067 -1288.01752729279 0.000000000014 -1288.01752729 9 1.283068964992e+03 -6.027830044007e+03 1.958068054494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.89312 0.06900 0.08377 0.22937 1.17439 0.81420 0.74518 0.62250 0.76500 0.95791 0.86896 0.07548 0.19913 0.11395 1.17445 0.81431 0.77167 0.49195 0.82746 0.90860 0.80119 0.10632 0.09247 0.20383 1.17445 0.81421 0.77908 0.17698 0.80083 0.91027 0.82131 -0.03188 0.00471 0.13983 1.17454 0.81406 0.79029 0.26411 0.86434 0.84237 0.78358 0.14781 0.05134 0.16934 1.17421 0.81427 0.73881 0.50676 0.90876 0.88925 0.87521 0.18950 0.08699 0.23097 0.50957 0.23961 0.51028 0.23000 0.51091 0.23614 0.50845 0.17365 0.51473 0.25451 0.51311 0.29589 0.47980 0.14739 0.45553 0.12829 0.47384 0.15495 0.48890 0.18484 0.50670 0.24828 0.48815 0.16914 0.49140 0.18862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.198527 -0.225511 -0.466412 -0.452231 -0.448521 -0.249305 -0.393980 -0.082591 -0.663855 -0.171928 -0.096796 -0.074905 -0.334579 -0.336689 -0.192250 0.410213 0.098229 -0.414732 0.250824 0.259719 0.252948 0.317900 0.230753 0.191002 0.372812 0.416182 0.371208 0.326261 0.245020 0.342708 0.319978 0.00000 -3.19510945e+00 -1.31374938e+00 -1.58484661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1212 -3.3392 -4.0283 9.6608 -90.7685 -128.1254 -109.7588 25.1919 20.9429 -1.1301 18.7824 -18.5745 -0.2079 25.1919 20.9429 -1.1301 -401.7172 68.8158 10.2671 -27.2163 88.6633 -75.3458 -43.1344 25.5223 -21.3402 -19.2165 -5921.0380 -1759.4881 -530.7643 1198.9204 94.9089 792.9355 15.7763 -450.0806 47.4002 -1349.5500 -963.8083 -357.7326 7.7368 -105.1677 248.8091 0 -1288.0175273 7.702E-9 3.594E-5 13.964273,-13.8096912,-0.1545818,18.7295374,15.5705245,-0.8402029 C01 [X(C9H13N3O5S1)] -3.1951094 -1.3137494 -1.5848466 @ -0.000079154 -0.000015533 -0.000032266 -0.000053305 0.000027406 0.000004818 0.000016509 0.000038389 0.000005708 0.000054307 0.000007551 -0.000004292 0.000031747 -0.000038791 -0.000041448 -0.000019084 -0.000021144 0.000000505 -0.000013015 -0.000004224 0.000017223 0.000043002 -0.000019337 0.000038787 0.000043723 -0.000001770 -0.000000094 -0.000063301 0.000010483 -0.000014652 0.000026072 0.000008981 0.000066611 0.000093464 -0.000077281 0.000019820 0.000123322 0.000012819 0.000048782 -0.000085163 0.000026233 0.000022221 0.000044032 -0.000023869 -0.000053036 -0.000067951 -0.000034350 0.000002947 -0.000039545 0.000098413 -0.000016457 0.000018978 -0.000018169 0.000006705 0.000025547 -0.000003196 -0.000021059 0.000001022 -0.000010473 -0.000017719 0.000003394 0.000007955 -0.000006399 -0.000014811 0.000002094 -0.000003031 0.000003176 -0.000006870 -0.000004111 -0.000006983 0.000006122 0.000006551 0.000014194 -0.000030292 -0.000045700 -0.000086189 0.000001762 -0.000021379 -0.000003024 0.000062900 -0.000014776 0.000000507 -0.000006284 0.000018732 0.000002996 0.000007197 -0.000001088 -0.000000145 -0.000002820 0.000016669 -0.000014324 -0.000003906 0.000021429 262.17839999999984 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278188 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H13N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.17839999999984 0 1 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20654.inp" -scrdir="/scratch/" chk=000278188-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 000278188 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000373 0.000081 0.087814 0.030747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.153763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.6755362603 214 496 214 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769715 0.000000 4.970286 3.656422 0.000000 3.929224 3.541817 3.249469 0.000000 5.961358 3.768348 2.947660 5.519817 0.000000 5.107462 6.361732 6.522085 3.620037 8.972986 0.000000 2.710274 5.346864 6.910922 5.055063 8.492022 4.085680 0.000000 2.767154 4.387974 5.323372 2.827978 7.348405 2.341467 2.387842 0.000000 5.059772 7.707874 9.049019 7.014713 10.807334 4.869862 2.367062 4.200680 0.000000 3.990014 2.358122 1.462043 2.433635 3.094187 5.905769 6.107959 4.485528 8.354786 0.000000 2.946416 2.440221 2.540124 1.440634 4.510265 4.487778 4.686924 2.945811 6.880537 1.541374 0.000000 3.614194 1.499911 2.442506 3.648528 2.440564 6.860200 6.150205 5.037395 8.495441 1.539255 2.415823 0.000000 1.980457 1.438244 3.713607 2.515283 4.784264 4.942996 4.186402 2.960270 6.513207 2.410249 1.563352 2.362358 0.000000 4.986841 2.489770 3.148114 4.849459 1.466715 8.246292 7.605011 6.500927 9.964295 2.579608 3.810356 1.530079 3.692784 0.000000 1.822316 4.144502 5.637301 3.701949 7.287735 3.531980 1.401780 1.313073 3.660802 4.759375 3.313976 4.916062 2.873472 6.386577 0.000000 4.045422 6.558403 7.796331 5.637530 9.653143 3.658187 1.403924 2.822202 1.383675 7.071048 5.569158 7.321766 5.283985 8.805726 2.428654 0.000000 4.125637 5.815660 6.420850 3.713306 8.674875 1.266003 2.821462 1.455465 3.778965 5.716208 4.193446 6.426890 4.379287 7.882042 2.405876 2.479125 0.000000 4.590065 6.750827 7.586017 5.093326 9.734045 2.418316 2.405327 2.472950 2.458265 6.906599 5.368096 7.437265 5.356931 8.925826 2.774061 1.389300 1.456397 0.000000 4.686767 2.704653 2.128622 2.486453 3.363903 6.097606 6.743275 4.921896 8.968628 1.110152 2.157612 2.185175 2.834767 2.742363 5.352441 7.643429 6.070320 7.359976 0.000000 2.810685 3.082946 2.643989 2.124314 4.824682 4.439613 4.294987 2.830293 6.408080 2.178017 1.109443 2.861403 2.203129 4.337944 3.051673 5.155687 4.016377 5.038521 3.054925 0.000000 3.436867 2.145859 2.611646 4.160750 2.648910 7.075608 5.933307 5.133764 8.231216 2.184034 2.771485 1.108753 2.788221 2.175513 4.830752 7.144132 6.521105 7.390905 3.099542 2.779490 0.000000 2.495338 2.094772 4.529749 2.603437 5.590176 4.639417 4.231557 2.870963 6.442536 3.148111 2.244206 3.250988 1.099823 4.387306 2.963697 5.200048 4.154388 5.165622 3.235434 3.022709 3.832405 0.000000 5.126376 2.746878 4.137940 5.693153 2.066000 8.927423 7.826331 7.015298 10.182486 3.528028 4.559758 2.183926 4.124145 1.101886 6.714471 9.109115 8.443553 9.377811 3.747072 5.021484 2.545443 4.792520 0.000000 5.470504 2.755039 3.519934 4.791694 2.142914 8.274123 8.016918 6.701102 10.370986 2.779702 4.024033 2.173845 3.891299 1.110506 6.734700 9.158567 8.029800 9.165536 2.479812 4.771652 3.094595 4.344223 1.799802 0.000000 5.466410 4.349843 0.990326 3.034310 3.809112 6.165317 7.120132 5.317926 9.141241 2.012879 2.761221 3.305803 4.162942 4.020551 5.840600 7.855105 6.242795 7.477026 2.390493 2.854759 3.537836 4.846471 5.053679 4.221480 0.000000 3.720774 4.011008 4.080628 1.007139 6.376913 2.657541 4.321317 1.974280 6.134724 3.289926 1.969494 4.335739 2.731690 5.647512 3.051819 4.751813 2.716278 4.117701 3.450834 2.335376 4.721336 2.655184 6.404851 5.645944 3.859471 0.000000 5.931353 3.926057 2.114469 4.987031 0.997158 8.440972 8.303308 6.986823 10.569753 2.625359 4.087722 2.477304 4.681539 2.019934 7.062436 9.375278 8.235400 9.346462 2.944100 4.342464 2.674724 5.507198 2.877584 2.543130 2.905724 5.872222 0.000000 2.746193 5.485129 7.342707 5.784463 8.630311 5.103787 1.022194 3.287482 2.568444 6.525872 5.218871 6.331745 4.521360 7.723070 2.097845 2.119388 3.840748 3.337164 7.213781 4.812319 6.020005 4.639536 7.804557 8.209959 7.666879 5.144881 8.541931 0.000000 5.681884 7.801528 8.458071 5.891960 10.725593 2.701244 3.404837 3.461643 2.745412 7.841998 6.311819 8.461085 6.391935 9.947791 3.865634 2.161651 2.193742 1.092096 8.253526 5.976740 8.424884 6.153823 10.433714 10.157779 8.263204 4.895426 10.293454 4.260748 0.000000 6.003596 8.597428 9.788122 7.617909 11.681276 5.050066 3.293559 4.831057 1.016069 9.128968 7.625221 9.371056 7.349549 10.853977 4.492853 2.076413 4.127409 2.683118 9.705128 7.156331 9.133408 7.220641 11.115901 11.226366 9.803460 6.687002 11.398409 3.579861 2.546311 0.000000 5.086264 7.821011 9.334293 7.549273 10.887271 5.749923 2.589809 4.772717 1.016767 8.643500 7.235702 8.614337 6.748442 10.047786 3.985911 2.113844 4.591429 3.376680 9.321784 6.721563 8.261676 6.759908 10.166129 10.527950 9.520788 6.735778 10.719358 2.379026 3.752508 1.742490 0.000000 C9H13N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:18,14,12,16,17,10,11,13,15,9,7,8,5,6,3,4,2,1/CRV:1.3,4.3,5.3,9.3,12.2,14.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s10;s1s2s11;s5s12;s1s7s8;s7s9;s6s8;s16s17;s10;s11;s12;s13;s14;s14;s3;s4;s5;s7;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8528043 0.1818875 0.1591922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8220 LenP2D= 26285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1287.61955442469 -1286.27741018365 1.342144241036 -1287.50111737615 -1.223707192505 -1287.99899998266 -0.497882606506 -1288.00798886613 -0.008988883470 -1288.01598280487 -0.007993938742 -1288.01678823340 -0.000805428526 -1288.01737277455 -0.000584541153 -1288.01746060209 -0.000087827536 -1288.01747361718 -0.000013015097 -1288.01747574459 -0.000002127409 -1288.01751568987 -0.000039945280 -1288.01751606084 -0.000000370964 -1288.01751598665 0.000000074191 -1288.01751609293 -0.000000106287 -1288.01751610161 -0.000000008677 -1288.01751610202 -0.000000000412 -1288.01751610216 -0.000000000140 -1288.01751610216 0.000000000007 -1288.01751610216 -0.000000000003 -1288.01751610 20 1.283069050342e+03 -6.027830157781e+03 1.958068055077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 4.24D+02 1.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.88D+02 2.07D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 1.41D+00 1.22D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 9.78D-04 2.42D-03. 80 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 2.04D-07 4.28D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 2.40D-11 8.63D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 4.79D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.52D-15 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.698 -0.504 164.432 8.779 -8.312 91.301 323.389 -8.963 396.752 21.143 -40.988 160.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.100S 2018-03-25T18:07:39.000+02:00 -88.11479 -18.80312 -18.78776 -18.74817 -18.74797 -18.73128 -14.09368 -14.06290 -14.01614 -10.03749 -10.03516 -10.00302 -10.00122 -9.96945 -9.96705 -9.96450 -9.94549 -9.91934 -7.71626 -5.73946 -5.73415 -5.72609 -0.98581 -0.96641 -0.95440 -0.93479 -0.92341 -0.91628 -0.88766 -0.83504 -0.75247 -0.72306 -0.71539 -0.67932 -0.63151 -0.60835 -0.59520 -0.56188 -0.55499 -0.54235 -0.53243 -0.50352 -0.49577 -0.46933 -0.46256 -0.45810 -0.43484 -0.43188 -0.42395 -0.40855 -0.40372 -0.39752 -0.38947 -0.36600 -0.35806 -0.34951 -0.34614 -0.33759 -0.33001 -0.32442 -0.30384 -0.29092 -0.27153 -0.26262 -0.24778 -0.24608 -0.24065 -0.22710 -0.21636 -0.21207 -0.20899 -0.20175 -0.07204 -0.05953 -0.05004 -0.01561 0.00323 0.00790 0.04280 0.05507 0.06217 0.06445 0.07270 0.08622 0.10596 0.10927 0.11437 0.12225 0.12809 0.13876 0.13984 0.14289 0.16220 0.16696 0.17448 0.17733 0.19039 0.19524 0.19717 0.21699 0.22485 0.23350 0.23655 0.24495 0.25429 0.27267 0.28164 0.29212 0.30399 0.30703 0.31705 0.31787 0.33059 0.33657 0.34095 0.34393 0.35258 0.36384 0.36481 0.37621 0.39306 0.39793 0.40225 0.40680 0.41137 0.42338 0.43033 0.43965 0.45666 0.47411 0.48244 0.48527 0.48820 0.50675 0.51912 0.54163 0.54855 0.57381 0.59876 0.61382 0.61729 0.62880 0.65312 0.66631 0.67065 0.69343 0.72196 0.75086 0.75410 0.77307 0.78632 0.79611 0.80708 0.81677 0.82445 0.82975 0.84167 0.85541 0.87938 0.88093 0.89433 0.90707 0.92512 0.94131 0.95471 0.96204 0.96579 0.99076 1.00364 1.01992 1.03178 1.03779 1.06924 1.09052 1.10585 1.13234 1.14968 1.16863 1.18001 1.22499 1.24774 1.27568 1.28563 1.31053 1.40401 1.42680 1.45241 1.63675 1.68537 1.71155 1.75408 1.78590 5.10909 5.12609 5.21629 7.43125 22.31663 22.39956 22.42944 22.49232 22.51560 22.55507 22.60477 22.63946 22.66632 31.40319 31.45929 31.51926 41.48114 41.50013 41.52846 41.56133 41.57490 191.68568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.198753 -0.225405 -0.466407 -0.452276 -0.448555 -0.249323 -0.393877 -0.082579 -0.663859 -0.171870 -0.096717 -0.075033 -0.334779 -0.336556 -0.192516 0.410125 0.098311 -0.414701 0.250795 0.259736 0.252941 0.317913 0.230751 0.190961 0.372819 0.416170 0.371213 0.326248 0.245021 0.342713 0.319983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N N C C C C C C C C C 0.198753 -0.225405 -0.093588 -0.036106 -0.077342 -0.249323 -0.067629 -0.082579 -0.001163 0.078925 0.163020 0.177908 -0.016866 0.085156 -0.192516 0.410125 0.098311 -0.169680 0.00000 3.02150131e+00 -2.18135650e+00 7.47531733e-01 2.23697985e+02 -5.03608442e-01 1.64431898e+02 8.77910699e+00 -8.31228499e+00 9.13008759e+01 -6.5609 -4.0412 -0.0017 -0.0016 0.0004 2.9347 22.4214 38.3369 55.8749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3746 38.3182 55.8715 64.7827 94.9001 119.8830 123.3358 142.9765 156.4919 174.9407 182.9121 202.7112 222.0733 240.6519 279.6907 318.4426 343.5567 351.3068 389.0937 402.1276 416.4809 447.8489 471.5397 491.8030 496.4510 517.6944 541.9441 551.5294 559.6809 579.4433 585.6393 635.4632 653.3933 694.0640 708.9154 756.9347 817.6583 840.2508 882.2634 908.5607 914.4518 954.9562 974.6758 980.1121 997.5958 1020.5163 1039.0645 1044.8329 1069.2679 1074.0240 1132.7968 1137.5749 1144.7571 1185.6496 1208.2151 1220.8309 1235.1432 1247.7417 1253.0856 1267.4551 1292.0591 1303.6887 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