Gaussian 09 GINC-KIMIK2030 CBGUSER 000215740 EM64L-G09RevD.01 23-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 220.1432999999999 0 1 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1029.inp" -scrdir="/scratch/" chk=000215740.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 000215740 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 6 6 5 7 9 8 16 17 12 14 8 18 19 20 21 10 11 12 13 15 22 23 14 24 15 25 26 27 28 29 30 31 1.2213 1.2222 1.3735 1.4774 1.3959 1.4975 1.4925 1.493 1.3477 1.4717 1.5459 1.1156 1.1161 1.1111 1.1116 1.4437 1.4157 1.4459 1.3988 1.3758 1.0875 1.0797 1.3928 1.0955 1.4299 1.097 1.1019 1.0998 1.103 1.1028 1.1001 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 5 5 7 8 8 16 3 1 1 2 3 3 3 8 8 18 4 4 4 7 7 20 3 3 10 9 9 12 9 9 15 5 5 10 10 10 14 6 6 13 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 9 9 16 17 17 12 2 14 14 8 18 19 18 19 19 7 20 21 20 21 21 10 11 11 12 13 13 15 22 22 10 23 23 14 24 24 13 15 15 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.8706 111.1627 127.83 111.0046 111.0459 110.4283 107.9655 124.4793 117.8979 117.6228 110.5497 109.1591 109.1944 110.4771 110.5781 106.794 106.3261 114.0316 110.4427 110.1979 109.7624 106.0863 105.8419 132.3773 121.7769 105.0564 119.8705 135.073 117.3522 120.6612 121.9863 109.9618 123.0935 126.9446 117.5473 121.3042 121.1485 119.2515 118.2571 122.4914 120.9614 121.0287 118.0099 109.192 115.0367 108.8203 108.5764 106.7945 108.1087 108.6954 114.9749 109.5019 108.2005 106.9707 108.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 9 9 9 5 5 7 7 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 3 3 1 1 2 2 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 10 10 9 9 13 13 9 9 12 12 9 9 22 22 10 10 24 24 6 6 13 13 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 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 12 12 8 18 19 8 18 19 10 11 10 11 7 20 21 7 20 21 26 27 28 26 27 28 29 30 31 29 30 31 10 23 13 15 13 15 4 20 21 4 20 21 4 20 21 12 13 12 13 15 22 15 22 5 23 5 23 14 24 14 24 14 25 14 25 6 15 6 15 11 25 11 25 -177.1933 -1.1236 95.1163 -143.1645 -26.752 -80.2418 41.4774 157.8899 1.0489 -179.6872 176.7772 -3.9589 -147.592 90.7718 -28.5671 89.1547 -32.4814 -151.8204 61.2905 -61.0455 177.513 -175.102 62.562 -58.8795 -173.6853 64.8905 -57.1507 62.7311 -58.6931 179.2657 0.7228 -179.1567 -179.8122 0.2194 0.1196 -179.8487 171.3571 -64.5929 51.8876 50.4182 174.4682 -69.0513 -67.5927 56.4573 172.9378 -0.5696 179.2989 -179.9299 -0.0615 -179.1663 0.6675 0.0007 179.8345 -0.085 179.7887 -179.9234 -0.0498 0.1634 -179.8602 179.9835 -0.0401 -0.0463 179.9734 -179.8777 0.142 179.8187 -0.2143 -0.1577 179.8093 -179.8733 0.1076 0.1594 -179.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 8515 NPrTT= 43764 LenC2= 7421 LenP2D= 24447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00236 0.00433 0.00471 0.00543 0.00744 0.01233 0.01597 0.01665 0.01751 0.01807 0.01888 0.01915 0.02022 0.02055 0.02140 0.02153 0.02208 0.04171 0.04779 0.04983 0.05324 0.05488 0.06833 0.06880 0.07217 0.07303 0.08778 0.09559 0.09865 0.12500 0.12759 0.15028 0.15487 0.15981 0.16000 0.16001 0.16005 0.16042 0.16054 0.16149 0.16280 0.18194 0.18835 0.19485 0.22286 0.22352 0.22780 0.24136 0.24467 0.24650 0.24997 0.25009 0.25356 0.27796 0.28584 0.30246 0.32075 0.32218 0.32556 0.32571 0.33289 0.33360 0.33411 0.33462 0.33655 0.33690 0.33791 0.33979 0.34165 0.34344 0.34558 0.35123 0.35591 0.35895 0.36194 0.37893 0.40808 0.41831 0.44460 0.44941 0.45921 0.47687 0.49048 0.53526 0.75779 0.94615 RFO step: Lambda=-3.40947974D-08. 1 2 0.00060085 0.00000015 0.00000008 0.00000003 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 A55 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 2.44476 2.44419 2.66019 2.77096 2.61549 2.79155 2.79397 2.79470 2.56095 2.79362 2.93108 2.08552 2.08134 2.11324 2.09022 2.72689 2.68289 2.72450 2.66963 2.64436 2.06703 2.05680 2.65767 2.06535 2.70256 2.06521 2.08686 2.11410 2.08759 2.08658 2.11447 2.08515 2.08266 1.94957 2.24897 1.97365 1.97668 1.95143 1.84487 2.15943 2.06015 2.06361 1.95882 1.91011 1.86498 1.90568 1.93371 1.88900 1.93312 1.97138 1.89214 1.89860 1.89632 1.86994 1.85555 2.29647 2.13111 1.83009 2.09361 2.35948 2.05111 2.12494 2.10713 1.94462 2.08704 2.25151 2.04349 2.14663 2.09307 2.06830 2.06470 2.15018 2.09687 2.12050 2.06582 1.91744 1.98150 1.90964 1.88760 1.88281 1.88208 1.91008 1.97023 1.93190 1.88817 1.87713 1.88350 -3.09038 -0.01052 1.57576 -2.58884 -0.54724 -1.49215 0.62643 2.66803 0.01171 -3.14092 3.08418 -0.06845 -2.69079 1.45774 -0.61175 1.34943 -0.78523 -2.85471 0.96977 -1.14622 3.03368 -3.05747 1.10973 -0.99356 -3.04708 1.13222 -0.98117 0.98174 -1.12215 3.04765 0.00496 -3.13245 -3.13993 0.00163 0.00141 -3.14021 3.12763 -0.97899 1.05110 1.00651 -3.10011 -1.07001 -1.07235 1.10422 3.13432 -0.00806 3.13199 -3.13991 0.00014 -3.12954 0.01046 -0.00045 3.13955 0.00189 3.13881 -3.13781 -0.00089 0.00084 -3.14082 3.14033 -0.00133 -0.00024 3.14116 -3.14026 0.00114 3.13999 -0.00158 -0.00154 3.14008 -3.14026 0.00152 0.00130 -3.14010 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 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 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00005 0.00003 0.00010 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00007 0.00000 -0.00002 0.00005 -0.00003 0.00007 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00008 -0.00007 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00005 0.00000 0.00006 -0.00005 0.00004 0.00001 -0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00005 -0.00003 0.00000 -0.00002 -0.00014 -0.00026 0.00006 0.00001 0.00003 0.00020 0.00015 0.00017 0.00026 0.00014 0.00013 0.00001 0.00026 0.00012 0.00017 0.00028 0.00014 0.00018 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 0.00015 0.00011 0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00015 0.00015 0.00006 0.00015 0.00015 0.00008 0.00017 0.00017 -0.00015 -0.00012 -0.00005 -0.00001 0.00014 0.00009 0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00003 -0.00014 0.00001 0.00008 0.00004 0.00003 -0.00004 0.00005 0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00004 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00002 -0.00008 -0.00002 0.00005 -0.00003 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0.00000 0.00002 -0.00014 0.00003 0.00007 0.00011 0.00002 0.00001 0.00008 0.00015 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00005 -0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00011 0.00006 0.00003 -0.00002 -0.00001 0.00005 0.00002 0.00006 0.00003 -0.00008 -0.00009 -0.00010 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00003 -0.00006 0.00009 0.00003 -0.00008 0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00012 -0.00003 0.00006 -0.00003 -0.00006 -0.00005 0.00011 -0.00008 0.00004 0.00005 0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00043 -0.00056 -0.00052 -0.00043 -0.00049 -0.00037 -0.00028 -0.00034 0.00065 0.00030 0.00051 0.00016 0.00021 0.00027 0.00024 0.00035 0.00041 0.00038 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00038 0.00038 0.00040 0.00046 0.00047 0.00048 0.00023 0.00022 -0.00003 -0.00005 0.00002 0.00000 0.00039 0.00035 0.00037 0.00031 0.00027 0.00029 0.00044 0.00041 0.00043 -0.00047 -0.00035 -0.00016 -0.00004 0.00040 0.00027 0.00001 -0.00012 0.00015 0.00016 -0.00001 0.00001 0.00005 -0.00009 0.00022 0.00008 0.00001 -0.00008 0.00014 0.00006 -0.00005 -0.00003 0.00008 0.00010 0.00003 0.00011 0.00000 0.00008 2.44476 2.44421 2.66006 2.77099 2.61557 2.79165 2.79399 2.79471 2.56102 2.79376 2.93106 2.08552 2.08134 2.11320 2.09022 2.72691 2.68284 2.72445 2.66968 2.64441 2.06703 2.05679 2.65766 2.06534 2.70253 2.06519 2.08687 2.11410 2.08761 2.08660 2.11444 2.08515 2.08270 1.94956 2.24894 1.97364 1.97670 1.95132 1.84492 2.15946 2.06013 2.06360 1.95887 1.91013 1.86504 1.90572 1.93363 1.88890 1.93302 1.97140 1.89218 1.89860 1.89638 1.86994 1.85552 2.29642 2.13119 1.83012 2.09354 2.35952 2.05110 2.12495 2.10713 1.94457 2.08698 2.25162 2.04346 2.14669 2.09303 2.06824 2.06465 2.15029 2.09678 2.12054 2.06586 1.91747 1.98149 1.90969 1.88758 1.88278 1.88206 1.91007 1.97023 1.93190 1.88817 1.87715 1.88349 -3.09081 -0.01108 1.57524 -2.58927 -0.54773 -1.49252 0.62615 2.66769 0.01236 -3.14061 3.08469 -0.06829 -2.69059 1.45801 -0.61151 1.34977 -0.78482 -2.85434 0.96980 -1.14618 3.03372 -3.05750 1.10971 -0.99357 -3.04670 1.13260 -0.98077 0.98220 -1.12168 3.04813 0.00519 -3.13223 -3.13996 0.00158 0.00143 -3.14021 3.12801 -0.97864 1.05147 1.00682 -3.09984 -1.06972 -1.07190 1.10463 3.13474 -0.00854 3.13164 -3.14008 0.00010 -3.12914 0.01073 -0.00044 3.13943 0.00204 3.13897 -3.13782 -0.00089 0.00089 -3.14091 3.14054 -0.00125 -0.00023 3.14108 -3.14012 0.00120 3.13993 -0.00161 -0.00146 3.14018 -3.14023 0.00163 0.00131 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001939 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.418958e-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 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 6 6 5 7 9 8 16 17 12 14 8 18 19 20 21 10 11 12 13 15 22 23 14 24 15 25 26 27 28 29 30 31 1.2937 1.2934 1.4077 1.4663 1.3841 1.4772 1.4785 1.4789 1.3552 1.4783 1.5511 1.1036 1.1014 1.1183 1.1061 1.443 1.4197 1.4417 1.4127 1.3993 1.0938 1.0884 1.4064 1.0929 1.4301 1.0929 1.1043 1.1187 1.1047 1.1042 1.1189 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 5 5 7 8 8 16 3 1 1 2 3 3 3 8 8 18 4 4 4 7 7 20 3 3 10 9 9 12 9 9 15 5 5 10 10 10 14 6 6 13 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 9 9 16 17 17 12 2 14 14 8 18 19 18 19 19 7 20 21 20 21 21 10 11 11 12 13 13 15 22 22 10 23 23 14 24 24 13 15 15 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.3278 111.7023 128.8563 113.0816 113.2552 111.8088 105.7032 123.7261 118.0379 118.236 112.2321 109.441 106.8555 109.1877 110.7935 108.2315 110.7599 112.9515 108.4118 108.782 108.6512 107.1399 106.3153 131.5783 122.1034 104.8563 119.9553 135.1883 117.5198 121.7501 120.7299 111.4187 119.5788 129.002 117.0834 122.9928 119.9238 118.5048 118.2987 123.1964 120.1416 121.4959 118.3625 109.861 113.5316 109.4141 108.1517 107.8769 107.8355 109.4396 112.8859 110.6896 108.1842 107.5516 107.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 3 3 1 1 2 2 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 10 10 9 9 13 13 9 9 12 12 9 9 22 22 10 10 24 24 6 6 13 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 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 12 12 8 18 19 8 18 19 10 11 10 11 7 20 21 7 20 21 26 27 28 26 27 28 29 30 31 29 30 31 10 23 13 15 13 15 4 20 21 4 20 21 4 20 21 12 13 12 13 15 22 15 22 5 23 5 23 14 24 14 24 14 25 14 25 6 15 6 15 11 25 11 -177.0657 -0.6028 90.2846 -148.3296 -31.3545 -85.494 35.8918 152.867 0.6712 -179.9612 176.7104 -3.9219 -154.1711 83.5223 -35.0506 77.3164 -44.9902 -163.5631 55.5635 -65.6738 173.8169 -175.1799 63.5828 -56.9265 -174.5847 64.8713 -56.2169 56.2497 -64.2942 174.6176 0.2842 -179.4764 -179.9048 0.0936 0.0805 -179.9211 179.1997 -56.0923 60.2237 57.6688 -177.6232 -61.3072 -61.441 63.267 179.583 -0.4621 179.4498 -179.9037 0.0082 -179.3094 0.5995 -0.0259 179.883 0.1083 179.8404 -179.7834 -0.0512 0.0483 -179.9556 179.9275 -0.0765 -0.0136 179.9753 -179.9235 0.0654 179.9079 -0.0904 -0.0883 179.9134 -179.9236 0.0871 0.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162185 0.000000 6.298153 6.225396 0.000000 8.770541 9.316974 3.753378 0.000000 6.901252 6.391078 1.373488 4.657740 0.000000 1.221257 1.222156 5.599197 8.441989 6.011727 0.000000 7.309315 7.522585 1.477438 2.435946 2.480263 6.771499 0.000000 7.704792 8.030485 2.485176 1.497496 3.348760 7.244537 1.545908 0.000000 4.902367 4.942018 1.395932 4.588601 2.284612 4.233108 2.580945 3.323059 0.000000 4.697431 4.118137 2.265632 5.819578 2.288564 3.739429 3.714323 4.435130 1.443672 0.000000 4.101628 4.745448 2.572339 4.796967 3.676021 3.763613 3.259432 3.777347 1.415724 2.498218 0.000000 6.107752 5.282581 2.201041 5.785125 1.347680 5.087278 3.603826 4.383580 2.293354 1.445946 3.652039 0.000000 3.561377 2.722135 3.590273 6.967887 3.670478 2.471640 4.980426 5.606884 2.460184 1.398842 2.885907 2.628996 0.000000 2.310659 2.308094 4.128793 7.064200 4.605982 1.471664 5.311316 5.838964 2.762062 2.387235 2.441639 3.807192 1.392833 0.000000 2.726020 3.586012 3.742846 6.109614 4.616227 2.490586 4.610512 5.066014 2.384709 2.808099 1.375777 4.212970 2.474750 1.429925 0.000000 8.995591 9.753738 4.836268 1.492539 5.810728 8.813653 3.703940 2.464236 5.397473 6.647181 5.322939 6.798937 7.638216 7.547642 6.494441 0.000000 10.090858 10.457301 4.523924 1.492954 5.100382 9.665068 3.189589 2.465188 5.616495 6.698757 6.066203 6.361783 7.962369 8.243698 7.407110 2.451956 0.000000 7.125999 7.599122 2.123510 2.607611 3.314044 6.734782 1.115611 2.200246 2.806005 4.116792 3.059422 4.283998 5.234914 5.326071 4.415241 3.759938 3.562722 0.000000 8.260244 8.322258 2.124363 2.752815 2.603783 7.652320 1.116143 2.201942 3.431207 4.347198 4.269085 3.899151 5.692487 6.183801 5.593793 4.202894 2.968863 1.791621 0.000000 8.189121 8.273194 2.785091 2.198230 3.207911 7.612697 2.193274 1.111096 3.740404 4.565865 4.448814 4.243430 5.782294 6.215180 5.652595 3.030581 2.601252 3.119395 2.523095 0.000000 6.908563 7.380002 2.679010 2.154258 3.688301 6.536863 2.188020 1.111562 3.038004 4.184085 3.195142 4.447282 5.163234 5.208503 4.364877 2.517344 3.383828 2.598129 3.116189 1.776101 0.000000 4.777721 5.711326 2.912776 4.194663 4.210733 4.648408 3.081042 3.467031 2.181103 3.483305 1.087501 4.470725 3.973302 3.440775 2.158820 4.611388 5.561659 2.605914 4.129833 4.341883 2.875769 0.000000 6.649002 5.492773 3.234485 6.709778 2.137944 5.532024 4.571698 5.306965 3.345792 2.265616 4.662064 1.079654 3.087785 4.423245 5.067813 7.737947 7.154871 5.300919 4.719685 5.017447 5.412781 5.526871 0.000000 3.912439 2.433071 4.444430 7.923134 4.240130 2.700924 5.890246 6.516702 3.465142 2.179300 3.981225 2.992997 1.095507 2.172244 3.469173 8.615967 8.837246 6.223289 6.507058 6.569800 6.113111 5.068677 3.067339 0.000000 2.376836 3.876676 4.698212 6.615407 5.666343 2.662097 5.383325 5.734292 3.397944 3.903402 2.156890 5.309506 3.442064 2.172903 1.097024 6.821172 7.998943 5.033613 6.404257 6.414008 4.944086 2.517388 6.159445 4.340196 0.000000 8.176961 9.112205 4.774715 2.126797 5.900885 8.107700 3.815449 2.712781 5.054885 6.355217 4.715158 6.739861 7.196512 6.925372 5.778379 1.101936 3.403904 3.685821 4.545261 3.468831 2.346581 3.920688 7.733414 8.213312 5.975073 0.000000 9.324408 9.972395 5.231327 2.196960 6.049225 9.096960 4.258022 2.796835 5.792677 6.907301 5.818724 6.984326 7.879189 7.860660 6.920238 1.099813 2.794875 4.539982 4.732267 2.987444 2.761149 5.240069 7.848751 8.792797 7.285293 1.787740 0.000000 9.870526 10.731479 5.739279 2.122844 6.724906 9.752493 4.480735 3.413150 6.340195 7.637263 6.199762 7.774374 8.637249 8.499409 7.375725 1.103003 2.674297 4.385948 4.836911 3.981077 3.577766 5.388775 8.718722 9.635502 7.625924 1.770101 1.783344 0.000000 10.853013 11.352765 5.457582 2.121423 6.106009 10.504714 4.042371 3.410416 6.504711 7.662369 6.822310 7.379267 8.904492 9.099735 8.165014 2.704277 1.102760 4.183267 3.789453 3.675708 4.229560 6.192932 8.192382 9.814799 8.668342 3.677008 3.161390 2.454394 0.000000 10.510336 10.764835 4.961950 2.196838 5.356754 10.034962 3.813464 2.826843 6.057143 7.009081 6.597332 6.572342 8.267849 8.629554 7.890327 2.764717 1.100114 4.390080 3.608893 2.547026 3.657018 6.189812 7.275268 9.077976 8.520384 3.796439 2.658741 3.067794 1.784426 0.000000 10.129468 10.343724 4.185523 2.130799 4.589405 9.615235 2.890001 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13259 0.85894 0.98119 0.90538 1.34871 0.96491 1.03855 0.41902 0.22181 0.32024 1.13259 0.85894 0.98117 0.90549 1.18052 1.12636 1.04493 0.32160 0.31678 0.32341 1.15925 0.83092 0.83139 0.72952 0.99060 0.97718 1.08541 0.12310 0.13920 0.30774 1.15952 0.83080 0.84156 0.75579 0.88630 0.88847 1.19849 0.06418 0.04668 0.42225 1.16000 0.83010 0.90750 0.80300 1.09597 0.88377 0.86105 0.16764 0.10880 0.20108 1.15949 0.83052 0.90006 0.56231 1.03041 0.97595 0.97937 0.18228 0.12195 0.22932 1.17436 0.81415 0.73858 0.63962 0.77730 0.92821 0.91703 0.11737 0.13809 0.14321 1.17436 0.81419 0.73404 0.63668 0.83792 0.89561 0.88919 0.09106 0.13606 0.16181 1.17433 0.81394 0.76414 0.33507 0.83102 0.91130 0.85611 -0.06478 -0.03772 0.11363 1.17429 0.81390 0.75242 0.45296 0.92676 0.87747 0.83583 -0.15612 -0.03794 0.13409 1.17430 0.81411 0.74974 0.51117 0.93983 0.88319 0.82709 0.08648 0.11079 0.20456 1.17432 0.81414 0.76123 0.53176 0.84218 0.92156 0.85564 0.14887 0.17885 0.21732 1.17433 0.81396 0.75169 0.58193 0.94572 0.88666 0.79850 0.16676 0.19778 0.20256 1.17434 0.81400 0.76556 0.35367 0.78820 0.91838 0.88779 -0.04905 -0.11935 0.09757 1.17436 0.81405 0.75255 0.56408 0.91782 0.90311 0.80415 0.06978 0.16602 0.19598 1.17430 0.81433 0.73575 0.68494 0.94915 0.79540 0.93306 0.23668 0.09204 0.21423 1.17429 0.81431 0.73566 0.68849 0.83931 0.90510 0.93537 0.13311 0.18551 0.21365 0.50498 0.26134 0.50577 0.24376 0.51204 0.26009 0.51349 0.25665 0.51576 0.22466 0.51415 0.20826 0.50517 0.19891 0.50532 0.21191 0.51487 0.25553 0.51585 0.27937 0.51353 0.25762 0.51352 0.25288 0.51495 0.27894 0.51589 0.25851 6.3667 0.4922 -0.5013 6.4053 -117.9721 -99.5928 -100.0788 11.8969 0.3344 -0.2334 -12.0909 6.2884 5.8024 11.8969 0.3344 -0.2334 198.3300 -8.9039 -7.0373 -9.3057 -23.0638 -22.1789 -18.0381 -6.3009 -7.5007 -5.9824 -6800.6652 -1160.2128 -323.0686 29.0508 122.6186 -79.1160 -87.7630 139.8319 -111.4290 -1247.9252 -1106.4446 -238.7959 -96.9914 85.4568 -52.1788 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 0 220.1432999999999 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281382 0.000000 6.360670 6.282409 0.000000 9.042454 9.538137 3.796556 0.000000 7.008638 6.465158 1.407715 4.618173 0.000000 1.293710 1.293410 5.608283 8.638487 6.054971 0.000000 7.366497 7.581486 1.466329 2.492442 2.480699 6.780261 0.000000 7.877500 8.183176 2.505388 1.477223 3.332792 7.358617 1.551061 0.000000 4.976656 5.010373 1.384059 4.709695 2.310460 4.251578 2.571423 3.393386 0.000000 4.782909 4.174130 2.262744 5.890929 2.311320 3.758747 3.704045 4.481294 1.443006 0.000000 4.166188 4.830549 2.557211 4.999439 3.704181 3.786602 3.248034 3.882063 1.419724 2.505076 0.000000 6.191369 5.326264 2.202472 5.768945 1.355195 5.103810 3.589039 4.379798 2.286424 1.441746 3.651104 0.000000 3.641178 2.763091 3.598837 7.085514 3.705667 2.479465 4.983821 5.683386 2.472608 1.412706 2.902993 2.638984 0.000000 2.378463 2.380663 4.131596 7.237554 4.646917 1.478319 5.311897 5.939273 2.773540 2.404740 2.452184 3.821750 1.406381 0.000000 2.766905 3.662905 3.753755 6.339249 4.668668 2.497049 4.623318 5.195376 2.410321 2.833239 1.399333 4.233664 2.495119 1.430133 0.000000 9.470276 10.136349 4.926454 1.478504 5.786915 9.188704 3.781444 2.465899 5.621662 6.804749 5.690348 6.818001 7.871390 7.880232 6.909369 0.000000 10.255440 10.555008 4.454455 1.478892 4.933440 9.744355 3.146611 2.468689 5.614498 6.646937 6.145522 6.223645 7.957148 8.298149 7.519555 2.449029 0.000000 7.145466 7.646761 2.108390 2.719425 3.336112 6.720186 1.103611 2.179207 2.779918 4.103751 3.007813 4.281639 5.228927 5.302548 4.390905 3.911208 3.555313 0.000000 8.260170 8.316756 2.073589 2.772694 2.556254 7.600838 1.101398 2.198133 3.367283 4.282256 4.204817 3.840378 5.638493 6.126389 5.550649 4.218559 2.877698 1.786505 0.000000 8.262660 8.300015 2.727750 2.172806 3.091136 7.614069 2.184778 1.118277 3.709420 4.496276 4.463798 4.127108 5.739108 6.205454 5.685447 2.968006 2.676476 3.095598 2.549520 0.000000 7.156236 7.639237 2.752709 2.106604 3.763948 6.744287 2.174069 1.106096 3.188689 4.333923 3.361544 4.547160 5.346467 5.401785 4.564817 2.530635 3.390189 2.505483 3.096339 1.789705 0.000000 4.823288 5.797848 2.915750 4.459003 4.254113 4.667961 3.089641 3.600542 2.201458 3.501847 1.093824 4.484188 3.996815 3.449984 2.172293 5.062193 5.703599 2.555371 4.091928 4.405933 3.028560 0.000000 6.773705 5.564791 3.235201 6.647221 2.115982 5.587648 4.547773 5.277885 3.354678 2.288761 4.682551 1.088411 3.132531 4.474922 5.117521 7.696078 6.959494 5.300125 4.647854 4.868233 5.502179 5.556109 0.000000 3.965477 2.418356 4.469898 8.026803 4.294203 2.680291 5.906302 6.593241 3.484194 2.207207 3.995101 3.032291 1.092936 2.169322 3.474860 8.819919 8.821198 6.231191 6.470605 6.525692 6.298915 5.088843 3.150706 0.000000 2.396589 3.958033 4.705131 6.881965 5.714730 2.671837 5.395809 5.875107 3.420167 3.924543 2.179536 5.325955 3.459468 2.173606 1.092860 7.308827 8.153378 5.004512 6.361537 6.466127 5.140424 2.529233 6.205844 4.339345 0.000000 8.734113 9.581118 4.923809 2.124833 5.949996 8.568982 3.931138 2.692174 5.354246 6.589119 5.174699 6.831689 7.510248 7.343351 6.285444 1.104321 3.403094 3.887998 4.605231 3.354473 2.296777 4.472454 7.773537 8.493790 6.561379 0.000000 9.867527 10.382378 5.303683 2.181357 5.970047 9.517069 4.323460 2.832309 6.022674 7.053957 6.223961 6.957896 8.117197 8.228194 7.386215 1.118735 2.794235 4.678875 4.718026 2.918484 2.886546 5.736087 7.741848 8.991858 7.843082 1.800239 0.000000 10.356298 11.124243 5.822980 2.119471 6.696419 10.136000 4.553251 3.409909 6.555615 7.790505 6.558275 7.789596 8.869529 8.833346 7.790109 1.104707 2.673211 4.541465 4.851081 3.944365 3.563620 5.828104 8.671079 9.839748 8.121420 1.785746 1.796943 0.000000 11.073519 11.505133 5.438064 2.119729 5.986388 10.639284 4.052644 3.412173 6.553050 7.657616 6.956024 7.284009 8.947597 9.206758 8.333201 2.668227 1.104172 4.248997 3.765196 3.730496 4.209847 6.390839 8.034697 9.843371 8.883827 3.660893 3.107190 2.414435 0.000000 10.675192 10.811683 4.810044 2.173982 5.047345 10.086625 3.712506 2.820082 5.999298 6.870534 6.665436 6.302883 8.190973 8.649187 7.995924 2.790576 1.118928 4.346282 3.431834 2.574507 3.713403 6.346897 6.921357 8.975832 8.691142 3.810860 2.672850 3.118180 1.800645 0.000000 10.168910 10.351234 4.092118 2.134878 4.444107 9.589308 2.820896 2.713250 5.359715 6.323180 6.024711 5.786586 7.683363 8.118156 7.414901 3.408519 1.103411 3.259841 2.200835 2.915919 3.766511 5.667217 6.480316 8.514536 8.117228 4.238860 3.821749 3.664274 1.780882 1.796981 0.000000 1.1094277 0.1922010 0.1699429 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= 192 192 192 192 192 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 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= 8515 NPrTT= 43764 LenC2= 7377 LenP2D= 24267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.513782494930 -795.100334925104 0.413447569826 -795.532237243963 -0.431902318859 -793.730414733228 1.801822510735 -795.846234278609 -2.115819545380 -795.861910208319 -0.015675929710 -795.876703074411 -0.014792866092 -795.877866555835 -0.001163481424 -795.879091001418 -0.001224445583 -795.879214298257 -0.000123296840 -795.879223970504 -0.000009672247 -795.879294223092 -0.000070252588 -795.879293172298 0.000001050794 -795.879294601375 -0.000001429077 -795.879294568240 0.000000033134 -795.879294615843 -0.000000047602 -795.879294635406 -0.000000019563 -795.879294636097 -0.000000000691 -795.879294636160 -0.000000000063 -795.879294636171 -0.000000000011 -795.879294636 20 7.928508939184e+02 -4.159813827772e+03 1.418976639726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50484124e+00 1.93638127e-01 -1.97211357e-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 29 30 31 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021476982 0.082786548 0.045765608 -0.061380001 -0.059276077 -0.043897816 -0.004967258 0.012142983 0.010447060 0.001521021 0.005506022 -0.020666127 0.012023198 -0.022250264 -0.010319759 0.065706063 -0.019724858 -0.002135838 -0.005006562 -0.005766069 0.001370393 0.002163479 0.002770224 0.012295563 0.002808547 -0.005995397 -0.002139053 0.014179716 -0.002086080 0.001004108 0.019628649 -0.007367459 -0.001355602 -0.007850723 0.013966254 0.006554752 -0.010035523 -0.008046178 -0.006374017 0.013789270 0.003858578 0.004460773 -0.021664796 0.010359247 0.002866620 0.000533189 -0.001617596 0.015194981 -0.002467669 0.000283084 0.015920686 0.000175727 -0.000113938 -0.008426981 -0.008715735 0.004432748 -0.002428557 0.002184654 -0.001232651 -0.000819930 0.003466506 -0.001104366 0.003741430 0.001721109 0.003720077 0.002567589 0.002931064 -0.006096843 -0.003440184 -0.000818357 0.002419288 0.001287617 0.000283982 -0.002106722 -0.001207387 -0.001996780 0.000614493 -0.000377566 0.000941633 -0.000752917 -0.010032356 0.001727401 0.000249767 0.000063268 0.001214930 0.000642935 0.000314953 -0.000523976 0.001734692 -0.010114549 -0.000095775 -0.001949527 -0.000119680 0.082786548 0.017372422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.896807158368 -795.896875687854 -0.000068529486 -795.896875333585 0.000000354269 -795.896958706459 -0.000083372874 -795.896953684385 0.000005022074 -795.896958852260 -0.000005167875 -795.896959019326 -0.000000167066 -795.896959068734 -0.000000049408 -795.896959073758 -0.000000005024 -795.896959074055 -0.000000000296 -795.896959074094 -0.000000000039 -795.896959074064 0.000000000029 -795.896959074 12 7.922430705276e+02 -4.137250637323e+03 1.408103061045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795100 -18.794597 -14.206561 -14.093891 -14.051650 -14.006964 -9.975481 -9.975211 -9.957556 -9.947607 -9.947515 -9.944080 -9.943476 -9.941434 -9.940690 -9.923864 -9.923286 -1.103679 -0.984007 -0.947987 -0.852995 -0.819656 -0.801801 -0.751421 -0.716110 -0.695580 -0.654354 -0.649805 -0.615074 -0.595084 -0.558313 -0.547359 -0.536488 -0.499597 -0.486143 -0.464100 -0.461265 -0.449723 -0.444828 -0.436368 -0.425986 -0.424354 -0.414698 -0.407500 -0.400103 -0.394955 -0.378966 -0.361118 -0.353480 -0.342576 -0.337763 -0.337140 -0.328837 -0.319511 -0.286543 -0.264110 -0.263478 -0.252035 -0.248199 -0.233492 -0.223664 -0.177357 -0.132948 -0.088551 -0.034487 -0.014390 0.049587 0.054410 0.069645 0.074399 0.084739 0.090835 0.095758 0.097496 0.100691 0.113847 0.117966 0.126535 0.127024 0.135622 0.140483 0.149089 0.154651 0.160747 0.173088 0.175806 0.177011 0.182871 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41.563139 29.116870 29.116913 22.046868 22.045071 22.048637 22.050349 15.954731 15.953252 15.957081 15.953740 15.953622 15.954946 15.952567 15.954808 15.958160 15.957901 15.957705 2.491736 1.892401 2.816279 1.742360 1.619777 1.873474 1.864920 1.698875 1.724586 1.852176 1.433151 1.627761 1.674783 1.810935 1.593086 1.376717 1.410159 2.239755 1.688615 1.720144 1.278819 1.168046 1.839929 1.265367 1.459365 1.577522 1.348797 1.344829 1.257341 1.482132 1.112796 1.101993 1.307589 1.379918 1.210366 1.277488 1.271674 1.267989 2.022922 2.419397 2.351118 1.481441 2.582806 1.560542 1.666436 2.464017 1.677668 1.935074 1.741642 1.419872 2.178093 1.814413 1.664117 1.745237 1.439812 1.601361 1.768313 1.293426 1.271854 1.381786 1.327583 1.326366 1.260759 1.499163 1.688671 1.430412 1.911692 1.526377 1.524596 1.263596 1.526094 2.021754 1.393409 1.811542 1.338277 1.314279 1.683924 1.573734 1.533412 1.766757 1.843939 2.190138 1.369306 1.364949 1.745342 1.569088 1.506992 1.524675 1.947087 1.352208 2.015911 1.766160 2.154547 1.611210 1.891213 2.166937 1.975653 2.154366 2.048017 2.454149 1.916065 2.033782 1.896544 2.027227 2.071529 2.102446 2.417109 2.339999 1.780202 2.499489 2.071763 2.073240 2.530635 2.424811 2.131015 2.344620 2.552220 2.346611 2.402686 2.270794 2.447906 2.534160 2.636920 2.361710 2.122835 2.495474 2.298293 2.505470 2.452142 2.272332 2.631133 2.430288 2.872854 2.867023 2.906922 2.686403 2.961144 2.824295 2.822342 2.797960 2.867021 2.612046 2.883403 2.853382 2.572493 2.619987 2.741349 2.647223 2.822902 2.753018 2.847168 2.786098 2.637737 2.731220 2.675749 2.738974 3.443218 3.811160 3.206904 3.742493 3.732523 3.871157 4.748274 5.361223 57.413093 57.400958 57.404935 57.401027 57.403264 57.403471 57.399020 57.386475 57.397424 57.398196 57.383463 80.067771 80.081713 80.057357 80.072252 105.851875 105.838216 7.922430705276D+02 PT2520.700S 2017-11-23T11:28:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.191327 -0.191792 -0.174298 -0.094046 -0.018907 0.028355 -0.387920 -0.370927 0.302965 0.226334 -0.301255 -0.445856 -0.519914 0.368890 -0.361897 -0.629871 -0.624803 0.233673 0.250474 0.227866 0.229858 0.259579 0.277596 0.295922 0.282762 0.229600 0.204784 0.228843 0.233605 0.206109 0.225597 0.00000 -14.00696 -9.97548 -9.97521 -9.95756 -9.94761 -9.94751 -9.94408 -9.94348 -9.94143 -9.94069 -9.92386 -9.92329 -1.10368 -0.98401 -0.94799 -0.85300 -0.81966 -0.80180 -0.75142 -0.71611 -0.69558 -0.65435 -0.64980 -0.61507 -0.59508 -0.55831 -0.54736 -0.53649 -0.49960 -0.48614 -0.46410 -0.46127 -0.44972 -0.44483 -0.43637 -0.42599 -0.42435 -0.41470 -0.40750 -0.40010 -0.39496 -0.37897 -0.36112 -0.35348 -0.34258 -0.33776 -0.33714 -0.32884 -0.31951 -0.28654 -0.26411 -0.26348 -0.25204 -0.24820 -0.23349 -0.22366 -0.17736 -0.13295 -0.08855 -0.03449 -0.01439 0.04959 0.05441 0.06965 0.07440 0.08474 0.09084 0.09576 0.09750 0.10069 0.11385 0.11797 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79510 -18.79460 -14.20656 -14.09389 -14.05165 -14.00696 -9.97548 -9.97521 -9.95756 -9.94761 -9.94751 -9.94408 -9.94348 -9.94143 -9.94069 -9.92386 -9.92329 -1.10368 -0.98401 -0.94799 -0.85300 -0.81966 -0.80180 -0.75142 -0.71611 -0.69558 -0.65435 -0.64980 -0.61507 -0.59508 -0.55831 -0.54736 -0.53649 -0.49960 -0.48614 -0.46410 -0.46127 -0.44972 -0.44483 -0.43637 -0.42599 -0.42435 -0.41470 -0.40750 -0.40010 -0.39496 -0.37897 -0.36112 -0.35348 -0.34258 -0.33776 -0.33714 -0.32884 -0.31951 -0.28654 -0.26411 -0.26348 -0.25204 -0.24820 -0.23349 -0.22366 -0.17736 -0.13295 -0.08855 -0.03449 -0.01439 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13276 0.85883 0.99059 0.92955 1.32991 0.94076 1.01612 0.43340 0.25434 0.32863 1.13276 0.85883 0.99049 0.92908 1.17752 1.08187 1.02808 0.35268 0.32966 0.33397 1.15926 0.83091 0.83077 0.73621 0.98958 0.98671 1.07217 0.11021 0.17579 0.29878 1.15937 0.83099 0.83070 0.72180 0.89315 0.89910 1.22257 0.05988 0.04212 0.42648 1.16012 0.82998 0.91588 0.82035 1.09394 0.85794 0.85214 0.17653 0.12262 0.19117 1.15966 0.83046 0.89355 0.65153 1.00286 0.95040 0.95464 0.17325 0.14112 0.22731 1.17431 0.81415 0.73781 0.63887 0.78876 0.93598 0.91713 0.11395 0.14209 0.13906 1.17435 0.81420 0.73415 0.62344 0.82590 0.90659 0.89362 0.06701 0.13967 0.16984 1.17432 0.81394 0.76499 0.32839 0.83389 0.90433 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30 31 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.214899 -0.214954 -0.190386 -0.086167 -0.020668 0.015210 -0.402107 -0.348769 0.319475 0.230866 -0.306407 -0.432042 -0.503642 0.405873 -0.360781 -0.615317 -0.612085 0.229400 0.254294 0.213927 0.221717 0.255539 0.276665 0.299789 0.286856 0.226960 0.195491 0.227001 0.228444 0.197268 0.223446 0.00000 2.63416888e+00 1.54294183e-01 -1.27154900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6954 0.3922 -0.3232 6.7146 -122.8526 -98.8525 -100.1050 10.6544 1.7597 0.1904 -15.5825 8.4175 7.1650 10.6544 1.7597 0.1904 229.5264 -9.3481 -7.3385 -8.1176 -19.2026 -22.2852 -15.5470 -7.3933 -8.6066 -6.8211 -7237.6851 -1072.1156 -367.7705 -27.7484 195.2834 -146.8827 -87.0674 178.2445 -106.4414 -1280.0743 -1175.2116 -230.1205 -106.3639 89.6548 -69.9439 0 -795.8969591 4.743E-9 1.949E-5 -11.5852381,6.2582396,5.3269985,7.9212816,1.3083027,0.1415554 C01 [X(C11H14N4O2)] 2.6341689 0.1542942 -0.1271549 @ 0.000002994 -0.000001956 0.000005914 -0.000010600 -0.000010235 -0.000007022 0.000028258 -0.000073412 -0.000005292 0.000009664 -0.000012080 0.000008974 0.000019267 0.000085479 0.000006880 -0.000006532 0.000018693 -0.000002204 -0.000006836 0.000007091 0.000005792 -0.000013436 -0.000005047 -0.000009522 -0.000041884 0.000052326 -0.000010592 0.000039762 -0.000046921 -0.000015267 0.000030597 -0.000012388 -0.000016231 -0.000073159 -0.000011800 -0.000009521 -0.000013705 0.000000356 0.000007011 0.000030356 -0.000007907 0.000000853 -0.000024783 0.000015144 0.000008709 0.000004991 -0.000022283 0.000006252 -0.000002030 0.000011854 -0.000013127 0.000007249 -0.000010280 0.000005457 0.000007100 0.000005796 0.000003338 -0.000009031 0.000002277 0.000008369 -0.000000849 0.000000644 -0.000004478 0.000001893 -0.000005410 0.000002742 0.000008685 -0.000000208 -0.000004597 -0.000006308 0.000009886 -0.000003377 0.000001136 -0.000006393 0.000003722 0.000001649 0.000007860 0.000004730 0.000000877 0.000004563 0.000006267 0.000006080 0.000009402 0.000005352 0.000007210 -0.000000842 0.000005494 -0.000000136 0.000001339 0.000009774 0.000001519 -0.000005547 -0.000004397 220.1432999999999 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000215740 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9239.inp" -scrdir="/scratch/" chk=000215740-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 000215740 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000172 0.000044 0.083058 0.030711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.0075111887 198 464 198 62 62 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 0 220.1432999999999 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281382 0.000000 6.360671 6.282409 0.000000 9.042455 9.538137 3.796556 0.000000 7.008639 6.465158 1.407714 4.618173 0.000000 1.293710 1.293410 5.608283 8.638487 6.054972 0.000000 7.366498 7.581486 1.466329 2.492442 2.480698 6.780261 0.000000 7.877501 8.183176 2.505388 1.477223 3.332792 7.358617 1.551062 0.000000 4.976657 5.010373 1.384059 4.709696 2.310460 4.251578 2.571423 3.393387 0.000000 4.782910 4.174130 2.262744 5.890929 2.311319 3.758748 3.704045 4.481294 1.443005 0.000000 4.166189 4.830550 2.557211 4.999439 3.704181 3.786603 3.248035 3.882063 1.419724 2.505077 0.000000 6.191369 5.326264 2.202472 5.768945 1.355195 5.103810 3.589039 4.379798 2.286423 1.441745 3.651103 0.000000 3.641179 2.763090 3.598838 7.085514 3.705667 2.479465 4.983822 5.683387 2.472608 1.412706 2.902994 2.638984 0.000000 2.378465 2.380663 4.131596 7.237554 4.646917 1.478320 5.311897 5.939273 2.773539 2.404739 2.452184 3.821749 1.406381 0.000000 2.766905 3.662905 3.753756 6.339250 4.668669 2.497049 4.623319 5.195377 2.410322 2.833240 1.399334 4.233664 2.495120 1.430133 0.000000 9.470276 10.136349 4.926453 1.478503 5.786915 9.188704 3.781444 2.465898 5.621662 6.804749 5.690347 6.818001 7.871390 7.880232 6.909369 0.000000 10.255440 10.555008 4.454455 1.478892 4.933440 9.744356 3.146610 2.468689 5.614498 6.646937 6.145522 6.223645 7.957149 8.298149 7.519555 2.449029 0.000000 7.145466 7.646762 2.108389 2.719425 3.336112 6.720186 1.103612 2.179207 2.779919 4.103751 3.007812 4.281638 5.228927 5.302548 4.390906 3.911207 3.555313 0.000000 8.260170 8.316756 2.073589 2.772695 2.556253 7.600838 1.101397 2.198133 3.367283 4.282256 4.204816 3.840378 5.638493 6.126389 5.550649 4.218559 2.877698 1.786505 0.000000 8.262660 8.300015 2.727750 2.172806 3.091136 7.614069 2.184777 1.118276 3.709420 4.496276 4.463797 4.127108 5.739108 6.205453 5.685446 2.968005 2.676477 3.095597 2.549520 0.000000 7.156237 7.639237 2.752710 2.106605 3.763948 6.744288 2.174070 1.106096 3.188690 4.333923 3.361544 4.547160 5.346468 5.401785 4.564818 2.530634 3.390189 2.505483 3.096339 1.789705 0.000000 4.823288 5.797849 2.915749 4.459003 4.254113 4.667962 3.089642 3.600542 2.201458 3.501847 1.093824 4.484188 3.996816 3.449985 2.172294 5.062192 5.703599 2.555370 4.091927 4.405932 3.028560 0.000000 6.773706 5.564791 3.235201 6.647222 2.115982 5.587649 4.547773 5.277885 3.354678 2.288761 4.682552 1.088412 3.132531 4.474922 5.117522 7.696079 6.959494 5.300125 4.647854 4.868233 5.502179 5.556109 0.000000 3.965477 2.418355 4.469899 8.026804 4.294203 2.680291 5.906303 6.593242 3.484194 2.207208 3.995101 3.032291 1.092936 2.169322 3.474861 8.819920 8.821199 6.231192 6.470606 6.525692 6.298916 5.088843 3.150707 0.000000 2.396590 3.958033 4.705131 6.881966 5.714730 2.671837 5.395810 5.875107 3.420167 3.924543 2.179536 5.325955 3.459468 2.173606 1.092859 7.308827 8.153378 5.004512 6.361537 6.466126 5.140425 2.529234 6.205845 4.339346 0.000000 8.734114 9.581118 4.923809 2.124833 5.949996 8.568982 3.931138 2.692174 5.354247 6.589119 5.174698 6.831689 7.510249 7.343351 6.285444 1.104322 3.403095 3.887997 4.605231 3.354472 2.296777 4.472453 7.773537 8.493790 6.561379 0.000000 9.867528 10.382378 5.303683 2.181357 5.970047 9.517069 4.323460 2.832309 6.022674 7.053957 6.223961 6.957896 8.117198 8.228194 7.386215 1.118735 2.794235 4.678875 4.718026 2.918484 2.886545 5.736087 7.741849 8.991859 7.843082 1.800239 0.000000 10.356298 11.124242 5.822980 2.119470 6.696419 10.135999 4.553251 3.409908 6.555615 7.790504 6.558275 7.789596 8.869529 8.833346 7.790109 1.104706 2.673210 4.541465 4.851081 3.944364 3.563619 5.828103 8.671079 9.839748 8.121420 1.785745 1.796942 0.000000 11.073519 11.505133 5.438063 2.119729 5.986388 10.639284 4.052643 3.412173 6.553050 7.657616 6.956023 7.284008 8.947596 9.206758 8.333201 2.668226 1.104172 4.248996 3.765196 3.730495 4.209847 6.390838 8.034696 9.843371 8.883827 3.660894 3.107190 2.414435 0.000000 10.675193 10.811683 4.810044 2.173982 5.047345 10.086626 3.712506 2.820082 5.999298 6.870534 6.665437 6.302883 8.190973 8.649187 7.995925 2.790576 1.118928 4.346282 3.431835 2.574508 3.713403 6.346897 6.921357 8.975832 8.691143 3.810861 2.672850 3.118180 1.800645 0.000000 10.168910 10.351233 4.092117 2.134878 4.444107 9.589308 2.820895 2.713250 5.359715 6.323179 6.024711 5.786586 7.683363 8.118155 7.414901 3.408519 1.103411 3.259840 2.200835 2.915918 3.766511 5.667217 6.480315 8.514536 8.117227 4.238860 3.821749 3.664274 1.780882 1.796981 0.000000 C11H14N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:16,17,15,11,8,7,13,12,10,14,9,5,4,3,6,1,2/E:(1,2)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s2;s3;s4s7;s3;s9;s9;s5s10;s10;s6s13;s11s14;s4;s4;s7;s7;s8;s8;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1094277 0.1922010 0.1699429 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= 8515 NPrTT= 43764 LenC2= 7377 LenP2D= 24267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.517094100555 -795.562074529818 -0.044980429263 -793.815836244639 1.746238285178 -795.609367156989 -1.793530912350 -794.300810748039 1.308556408950 -795.868842271157 -1.568031523118 -795.879594255954 -0.010751984797 -795.886317441662 -0.006723185708 -795.895765947954 -0.009448506292 -795.896947787316 -0.001181839362 -795.897015490762 -0.000067703446 -795.897024666206 -0.000009175443 -795.896981528958 0.000043137248 -795.896981190620 0.000000338338 -795.896981732007 -0.000000541387 -795.896981747835 -0.000000015828 -795.896981939522 -0.000000191687 -795.896981953864 -0.000000014342 -795.896981954455 -0.000000000591 -795.896981954559 -0.000000000104 -795.896981954576 -0.000000000017 -795.896981955 21 7.922429136805e+02 -4.137250315947e+03 1.408102909123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 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= 8.78D-15 1.04D-09 XBig12= 7.04D+02 1.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 5.54D+02 7.37D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 1.35D+00 9.42D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 7.69D-04 3.75D-03. 64 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.40D-07 4.23D-05. 14 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.68D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 4.30D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.605 19.561 163.547 -12.493 14.621 89.424 462.918 60.021 393.885 -43.893 63.189 156.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.100S 2017-11-23T11:36:01.000+01:00 -18.79510 -18.79459 -14.20656 -14.09389 -14.05165 -14.00697 -9.97548 -9.97522 -9.95756 -9.94761 -9.94751 -9.94408 -9.94348 -9.94144 -9.94070 -9.92387 -9.92329 -1.10368 -0.98401 -0.94798 -0.85300 -0.81966 -0.80180 -0.75142 -0.71611 -0.69558 -0.65436 -0.64980 -0.61508 -0.59508 -0.55831 -0.54736 -0.53649 -0.49960 -0.48614 -0.46410 -0.46126 -0.44973 -0.44483 -0.43637 -0.42599 -0.42436 -0.41470 -0.40750 -0.40010 -0.39496 -0.37897 -0.36112 -0.35348 -0.34258 -0.33776 -0.33714 -0.32884 -0.31951 -0.28654 -0.26411 -0.26347 -0.25203 -0.24820 -0.23349 -0.22366 -0.17736 -0.13295 -0.08855 -0.03449 -0.01439 0.04957 0.05440 0.06964 0.07439 0.08474 0.09083 0.09575 0.09750 0.10069 0.11384 0.11797 0.12652 0.12702 0.13561 0.14048 0.14908 0.15465 0.16075 0.17309 0.17581 0.17702 0.18287 0.19144 0.19361 0.20327 0.21378 0.22182 0.23275 0.24114 0.24984 0.25348 0.27077 0.28119 0.28162 0.28894 0.29381 0.30706 0.31066 0.31712 0.32672 0.32860 0.33427 0.33912 0.34329 0.35121 0.35821 0.36664 0.37604 0.37939 0.38518 0.39101 0.39481 0.40530 0.41444 0.43172 0.44334 0.46274 0.47076 0.48629 0.51008 0.51920 0.52781 0.53174 0.54047 0.57445 0.57511 0.57983 0.59826 0.62221 0.62718 0.64400 0.66653 0.67112 0.68040 0.71034 0.71904 0.73755 0.74001 0.79117 0.81216 0.83136 0.84058 0.84893 0.87816 0.88193 0.90880 0.91284 0.92703 0.93973 0.95053 0.98799 0.99718 1.00816 1.02498 1.04087 1.05053 1.08026 1.10599 1.11641 1.12352 1.13440 1.16225 1.17852 1.20688 1.21544 1.26463 1.29757 1.31630 1.37469 1.40666 1.43360 1.46907 1.52646 1.55716 1.75778 22.24063 22.48224 22.50825 22.54980 22.55078 22.57696 22.58123 22.61725 22.63915 22.69220 22.74959 31.34876 31.44671 31.49510 31.50338 41.45325 41.56314 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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.214893 -0.214964 -0.190355 -0.086223 -0.020691 0.015245 -0.402149 -0.348963 0.319412 0.230912 -0.306485 -0.432062 -0.503708 0.405900 -0.360732 -0.615221 -0.611977 0.229429 0.254321 0.213971 0.221790 0.255552 0.276676 0.299797 0.286869 0.226944 0.195491 0.226992 0.228434 0.197247 0.223442 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 O O N N N N C C C C C C C C C C C -0.214893 -0.214964 -0.190355 -0.086223 -0.020691 0.015245 0.081602 0.086797 0.319412 0.230912 -0.050933 -0.155386 -0.203911 0.405900 -0.073863 0.034206 0.037145 0.00000 2.64147786e+00 3.14012482e-02 -2.58199593e-02 2.45604838e+02 1.95609395e+01 1.63547033e+02 -1.24928074e+01 1.46214179e+01 8.94242243e+01 -5.0539 -0.0005 -0.0001 0.0001 1.6324 4.6456 18.2892 23.2151 41.9768 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 17.3247 22.9688 41.9756 66.5032 87.3965 107.7075 169.7702 189.2408 205.9585 210.9338 232.9324 255.0968 283.8945 327.7630 346.9590 361.1831 412.4155 430.7672 441.9304 445.5765 527.1141 563.0929 575.9952 622.0532 650.4536 700.9680 730.3866 753.6617 758.1128 784.2042 813.3106 826.2982 834.2206 836.6038 926.2491 942.0150 951.4308 978.6363 1021.5366 1035.9692 1054.4125 1062.5331 1076.9383 1090.1857 1111.8866 1140.1577 1159.9087 1187.8385 1204.4827 1222.0189 1251.6787 1264.5040 1267.0753 1277.3391 1301.5429 1322.4994 1355.9159 1365.2859 1375.3113 1405.3859 1423.5270 1424.8063 1444.6097 1458.5128 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