Gaussian 09 GINC-KIMIK2065 CBGUSER 000226281 EM64L-G09RevD.01 12-Jan-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 200.1518999999999 0 1 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19859.inp" -scrdir="/scratch/" chk=000226281.chk nprocshared=4 mem=3800MB #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 000226281 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 16 14 14 12 12 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 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 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 2 2 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 8 4 8 18 5 9 22 5 6 17 7 19 20 21 10 23 11 10 24 25 12 13 14 26 15 27 16 28 16 29 30 1.2386 1.4454 1.3967 1.0148 1.3493 1.3706 1.0113 1.5157 1.5304 1.0979 1.3508 1.0962 1.0955 1.0955 1.4168 1.081 1.4541 1.3773 1.081 1.081 1.395 1.3949 1.3948 1.087 1.3949 1.086 1.3947 1.0862 1.3948 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 9 2 2 2 5 5 6 3 3 4 4 4 4 19 19 20 5 5 10 1 1 2 3 3 10 7 7 9 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 18 18 9 22 22 5 6 17 6 17 17 4 7 7 19 20 21 20 21 21 10 23 23 2 11 11 10 24 24 9 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 122.6864 116.9111 120.0704 108.0756 126.6879 125.2365 111.544 109.4436 107.7369 111.8281 108.6994 107.4147 119.8477 110.6612 129.491 111.5297 111.0272 110.9583 107.3638 107.8197 107.9727 106.0505 127.1195 126.83 121.9388 121.959 116.0862 107.8398 120.6417 131.5185 107.3729 126.9913 125.6358 119.9969 120.0083 119.9948 120.0063 121.0929 118.9004 119.991 122.5333 117.4423 119.9986 120.0133 119.9881 120.0072 120.0315 119.9595 120.0021 120.0019 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 18 18 18 4 4 18 18 9 9 22 22 5 5 22 22 2 2 6 6 17 17 2 2 2 5 5 5 17 17 17 3 3 4 4 5 5 23 23 1 1 2 2 3 3 24 24 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 5 6 17 1 11 1 11 4 7 4 7 10 24 10 24 3 7 3 7 3 7 19 20 21 19 20 21 19 20 21 10 23 10 23 9 25 9 25 12 13 12 13 7 25 7 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -149.4158 86.3001 -30.1959 37.2067 -87.0774 156.4265 -0.0085 -178.579 173.1668 -5.4037 179.9938 -0.0274 0.0081 179.9869 0.034 -179.9854 -179.9801 0.0005 118.3915 -61.5829 -118.6756 61.35 -0.2553 179.7704 60.1593 -59.5343 -179.6162 -63.9586 176.3478 56.2659 176.8592 57.1656 -62.9163 0.0098 -179.9477 179.986 0.0285 0.0114 -179.9909 179.969 -0.0333 -25.5485 154.422 153.0217 -27.0078 -0.0278 179.9744 179.9944 -0.0033 179.9812 -0.2589 0.0108 179.7707 -179.976 -2.133 -0.0056 177.8374 -0.0102 179.965 -179.7754 0.1998 -0.0002 179.5176 -177.9512 1.5667 0.0044 -179.8912 -179.9708 0.1336 0.0008 179.8964 -179.5174 0.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6967 LenP2D= 23142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00355 0.00377 0.00807 0.01224 0.01387 0.01910 0.01947 0.02078 0.02152 0.02156 0.02157 0.02158 0.02158 0.02162 0.02168 0.02218 0.02274 0.02371 0.03076 0.04299 0.04519 0.05105 0.05393 0.05505 0.05709 0.06501 0.07610 0.13803 0.15044 0.15751 0.15939 0.15971 0.15999 0.16003 0.16006 0.16022 0.16034 0.16123 0.16176 0.16622 0.18686 0.18973 0.21996 0.22036 0.22137 0.23061 0.23727 0.24136 0.24678 0.25804 0.28642 0.29448 0.31380 0.33443 0.33983 0.34197 0.34235 0.34326 0.35185 0.35253 0.35264 0.35280 0.35406 0.35876 0.35895 0.36057 0.37919 0.40787 0.42153 0.42572 0.42996 0.44716 0.45396 0.45996 0.46463 0.46609 0.46739 0.47741 0.49455 0.50486 0.54041 0.55448 0.83925 RFO step: Lambda=-8.33991594D-08. 1 2 0.00111089 0.00000082 0.00000092 0.00000080 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 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 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 2.42394 2.83035 2.60107 1.92993 2.64320 2.62681 1.94325 2.86008 2.90775 2.09560 2.65673 2.09014 2.08701 2.08282 2.72049 2.05868 2.84662 2.65236 2.05605 2.05795 2.68006 2.68376 2.66474 2.06870 2.66812 2.07339 2.67414 2.07000 2.67279 2.07003 2.07041 2.13178 2.05427 2.09674 1.91805 2.11789 2.24409 1.96131 1.89805 1.83808 1.96198 1.89346 1.90632 2.09657 1.87403 2.31249 1.94281 1.93202 1.91863 1.89832 1.88056 1.88996 1.87644 2.20013 2.20651 2.11844 2.11552 2.04911 1.88128 2.12428 2.27763 1.87493 2.21275 2.19549 2.04939 2.15230 2.08126 2.10165 2.06078 2.12073 2.09947 2.11062 2.07225 2.09634 2.09219 2.09465 2.09658 2.09137 2.09519 2.09084 2.09737 2.09491 -1.30896 2.79061 0.74915 1.86288 -0.32073 -2.36218 0.01634 -3.10938 3.12696 0.00124 3.13754 0.00863 -0.08250 3.07177 -0.00988 3.13366 -3.06575 0.07779 1.17110 -1.98691 -2.96394 0.16123 -0.85395 2.27123 1.13672 -0.97690 -3.06411 -1.04650 3.12307 1.03585 3.13409 1.02048 -1.06674 -0.00400 3.12233 -3.13071 -0.00438 -0.00193 3.13394 -3.12818 0.00769 -0.34421 2.77360 2.78154 -0.38384 0.00716 -3.12878 -3.13662 0.01063 3.14124 0.00627 0.02243 -3.11254 -3.13325 -0.03637 -0.01586 3.08103 -0.01140 3.13415 3.12334 -0.01429 -0.00173 3.12904 -3.09959 0.03118 -0.00639 -3.13680 3.13123 0.00082 0.01293 -3.13983 -3.11782 0.01261 -0.00011 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00014 -0.00038 0.00058 0.00035 0.00151 0.00036 0.00152 0.00037 0.00131 0.00017 0.00099 0.00100 0.00088 0.00100 0.00101 0.00089 0.00116 0.00117 0.00105 -0.00024 -0.00018 0.00080 0.00087 0.00016 0.00012 0.00009 0.00005 0.00054 0.00055 0.00051 0.00052 -0.00001 0.00003 0.00025 0.00029 0.00005 0.00006 0.00004 0.00004 -0.00009 -0.00018 -0.00008 -0.00017 0.00004 0.00005 0.00004 0.00004 0.00005 0.00003 0.00014 0.00012 -0.00008 -0.00008 -0.00009 -0.00009 0.00003 0.00004 0.00005 0.00005 -0.00009 -0.00007 0.00003 -0.00003 0.00006 0.00002 0.00002 0.00008 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00008 -0.00001 0.00003 0.00017 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00004 0.00007 -0.00009 0.00003 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0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 -0.00005 -0.00002 0.00022 -0.00031 0.00016 -0.00003 0.00017 -0.00002 -0.00011 -0.00016 -0.00027 -0.00001 0.00026 0.00006 -0.00006 0.00000 -0.00004 -0.00003 0.00008 0.00002 0.00013 -0.00015 0.00005 0.00002 -0.00007 -0.00001 -0.00016 0.00017 0.00001 -0.00017 0.00016 -0.00025 0.00026 -0.00001 0.00002 -0.00012 0.00010 -0.00001 0.00011 -0.00009 -0.00003 0.00005 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00064 0.00059 0.00070 -0.00201 -0.00206 -0.00195 -0.00134 -0.00101 0.00137 0.00170 -0.00053 0.00065 -0.00195 -0.00077 -0.00050 -0.00064 0.00102 0.00088 0.00147 -0.00007 0.00152 -0.00001 0.00123 -0.00031 0.00119 0.00125 0.00120 0.00103 0.00109 0.00104 0.00130 0.00136 0.00130 -0.00054 -0.00024 0.00085 0.00116 0.00025 0.00017 -0.00007 -0.00014 0.00124 0.00137 0.00091 0.00104 0.00015 0.00023 0.00031 0.00039 0.00008 0.00004 -0.00005 -0.00009 -0.00011 0.00001 0.00002 0.00015 0.00003 0.00006 0.00007 0.00010 0.00001 0.00008 -0.00011 -0.00004 0.00001 -0.00008 -0.00002 -0.00010 -0.00003 0.00005 -0.00010 -0.00002 2.42370 2.83017 2.60112 1.92991 2.64324 2.62691 1.94323 2.86012 2.90782 2.09555 2.65675 2.09015 2.08700 2.08282 2.72047 2.05868 2.84689 2.65235 2.05604 2.05796 2.68010 2.68374 2.66474 2.06870 2.66813 2.07341 2.67414 2.06999 2.67278 2.07003 2.07042 2.13177 2.05439 2.09669 1.91803 2.11810 2.24378 1.96147 1.89802 1.83825 1.96196 1.89335 1.90616 2.09630 1.87402 2.31275 1.94287 1.93196 1.91863 1.89828 1.88054 1.89004 1.87646 2.20025 2.20636 2.11850 2.11554 2.04903 1.88127 2.12412 2.27780 1.87494 2.21258 2.19565 2.04914 2.15255 2.08126 2.10168 2.06066 2.12083 2.09945 2.11073 2.07216 2.09630 2.09224 2.09464 2.09659 2.09139 2.09516 2.09086 2.09739 2.09488 -1.30832 2.79119 0.74985 1.86088 -0.32280 -2.36414 0.01500 -3.11039 3.12833 0.00294 3.13701 0.00929 -0.08446 3.07101 -0.01038 3.13302 -3.06473 0.07867 1.17257 -1.98698 -2.96241 0.16122 -0.85271 2.27092 1.13792 -0.97564 -3.06291 -1.04547 3.12416 1.03689 3.13539 1.02183 -1.06543 -0.00454 3.12209 -3.12985 -0.00323 -0.00169 3.13410 -3.12825 0.00754 -0.34297 2.77497 2.78245 -0.38280 0.00731 -3.12855 -3.13631 0.01102 3.14133 0.00631 0.02238 -3.11263 -3.13336 -0.03635 -0.01583 3.08117 -0.01137 3.13421 3.12341 -0.01419 -0.00171 3.12913 -3.09970 0.03114 -0.00638 -3.13688 3.13122 0.00072 0.01290 -3.13978 -3.11792 0.01259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000014 0.004023 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.317183e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 8 4 8 18 5 9 22 5 6 17 7 19 20 21 10 23 11 10 24 25 12 13 14 26 15 27 16 28 16 29 30 1.2827 1.4978 1.3764 1.0213 1.3987 1.39 1.0283 1.5135 1.5387 1.1089 1.4059 1.1061 1.1044 1.1022 1.4396 1.0894 1.5064 1.4036 1.088 1.089 1.4182 1.4202 1.4101 1.0947 1.4119 1.0972 1.4151 1.0954 1.4144 1.0954 1.0956 -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 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 4 4 8 5 5 9 2 2 2 5 5 6 3 3 4 4 4 4 19 19 20 5 5 10 1 1 2 3 3 10 7 7 9 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 18 18 9 22 22 5 6 17 6 17 17 4 7 7 19 20 21 20 21 21 10 23 23 2 11 11 10 24 24 9 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 122.1421 117.7009 120.1343 109.8961 121.346 128.5767 112.3747 108.7504 105.3141 112.4132 108.4873 109.2239 120.1245 107.3742 132.4961 111.315 110.6967 109.9294 108.7657 107.7484 108.2867 107.5119 126.0579 126.4237 121.3779 121.2105 117.4052 107.7891 121.7123 130.4984 107.4257 126.7813 125.7922 117.4213 123.3174 119.2475 120.4159 118.0739 121.5091 120.2907 120.9299 118.7311 120.1113 119.8736 120.0147 120.1249 119.8266 120.0456 119.7966 120.1707 120.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 18 18 18 4 4 18 18 9 9 22 22 5 5 22 22 2 2 6 6 17 17 2 2 2 5 5 5 17 17 17 3 3 4 4 5 5 23 23 1 1 2 2 3 3 24 24 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 5 6 17 1 11 1 11 4 7 4 7 10 24 10 24 3 7 3 7 3 7 19 20 21 19 20 21 19 20 21 10 23 10 23 9 25 9 25 12 13 12 13 7 25 7 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -74.9981 159.8899 42.9233 106.7354 -18.3766 -135.3432 0.9363 -178.1543 179.1616 0.071 179.7678 0.4947 -4.7272 175.9997 -0.5663 179.5454 -175.6548 4.4569 67.0993 -113.8416 -169.821 9.2381 -48.9275 130.1316 65.1294 -55.9721 -175.5605 -59.96 178.9385 59.3501 179.5704 58.4689 -61.1196 -0.229 178.8961 -179.3763 -0.2512 -0.1107 179.5613 -179.2316 0.4403 -19.7218 158.9155 159.3704 -21.9922 0.41 -179.2661 -179.715 0.6089 179.98 0.3594 1.2851 -178.3355 -179.5222 -2.0837 -0.9085 176.53 -0.6534 179.5736 178.9539 -0.819 -0.099 179.281 -177.5932 1.7867 -0.3661 -179.7256 179.4065 0.0471 0.7406 -179.899 -178.638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305501 0.000000 4.841523 3.472981 0.000000 2.837389 1.445448 2.480709 0.000000 4.216179 2.448621 1.349350 1.515708 0.000000 3.415496 2.429870 3.546991 1.530422 2.522811 0.000000 5.266376 3.162655 2.220700 2.593450 1.350759 3.217255 0.000000 1.238598 1.396726 4.545116 2.494140 3.717565 3.253502 4.548555 0.000000 6.120787 4.496913 1.370567 3.639691 2.201548 4.562893 2.251540 5.682836 0.000000 6.355807 4.371343 2.220793 3.705661 2.211349 4.427715 1.416785 5.704952 1.377273 0.000000 2.356939 2.418964 5.684624 3.781017 4.810874 4.479938 5.397730 1.454100 6.680736 6.551357 0.000000 2.855339 3.658342 6.957222 4.914830 6.091884 5.382836 6.720170 2.467510 8.017725 7.912833 1.394976 0.000000 3.568565 2.825416 5.773346 4.255092 4.903643 5.117355 5.209317 2.467624 6.537501 6.253275 1.394942 2.416076 0.000000 4.234274 4.800599 8.093545 6.150007 7.209483 6.632829 7.693187 3.746547 9.057603 8.859263 2.416106 1.394815 2.789876 0.000000 4.744495 4.200683 7.101805 5.636815 6.238012 6.419330 6.415872 3.746594 7.778006 7.414817 2.415981 2.789590 1.394919 2.415884 0.000000 5.010712 5.017637 8.156073 6.452238 7.271680 7.078886 7.562175 4.243876 8.952470 8.641171 2.789776 2.415810 2.416098 1.394742 1.394850 0.000000 2.494964 2.064404 2.542629 1.097945 2.137739 2.133885 3.430959 2.602448 3.883890 4.303520 4.018703 5.032550 4.678713 6.343617 6.066780 6.780906 0.000000 3.203855 1.014752 3.757813 2.108740 2.613887 2.931984 2.878791 2.097835 4.525756 4.123443 2.582267 3.890666 2.509256 4.820114 3.793853 4.781366 2.942970 0.000000 4.103267 2.709464 4.042082 2.185218 2.826872 1.096199 3.050319 3.673482 4.823800 4.366340 4.654235 5.570870 5.103859 6.692650 6.309327 7.012702 3.063359 2.840375 0.000000 2.945553 2.696761 4.429208 2.178422 3.476020 1.095520 4.252204 3.043530 5.552201 5.486862 4.241158 4.894626 5.129357 6.184428 6.371860 6.824108 2.460370 3.343465 1.765959 0.000000 4.204854 3.386722 3.494224 2.177580 2.758100 1.095550 3.452434 4.216933 4.437006 4.432905 5.516450 6.407096 6.153855 7.688017 7.478363 8.157379 2.496940 3.895873 1.771133 1.772306 0.000000 4.660895 3.775347 1.011345 2.754386 2.115233 3.849697 3.195457 4.602553 2.121489 3.195708 5.824022 7.011083 6.068089 8.203161 7.413470 8.378158 2.384236 4.268539 4.556731 4.566972 3.725963 0.000000 5.478211 3.249935 3.265020 2.982976 2.180727 3.287306 1.081025 4.627608 3.298775 2.238768 5.296576 6.567262 5.027174 7.444498 6.129123 7.255293 3.994344 2.719071 2.767268 4.257268 3.682033 4.205880 0.000000 6.911049 5.454690 2.134763 4.580801 3.220709 5.520296 3.317652 6.558463 1.080992 2.244814 7.560803 8.888137 7.404810 9.924498 8.621500 9.806174 4.655565 5.529550 5.850758 6.478640 5.294576 2.507170 4.343149 0.000000 7.366694 5.292718 3.264464 4.724527 3.260231 5.342080 2.240284 6.643420 2.190962 1.080998 7.380478 8.750656 6.943322 9.613143 8.003198 9.281769 5.374100 4.909053 5.134586 6.415877 5.326244 4.205275 2.715227 2.724523 0.000000 2.623535 4.009991 7.218957 5.059505 6.392675 5.349200 7.153974 2.703331 8.384296 8.372555 2.166453 1.086955 3.408356 2.142991 3.876397 3.393304 5.027589 4.446941 5.657554 4.674030 6.300856 7.169633 7.051784 9.240900 9.272701 0.000000 3.902338 2.570626 5.036401 3.878491 4.213169 4.901864 4.384496 2.728239 5.654113 5.320099 2.180531 3.416380 1.086015 3.874723 2.126388 3.382069 4.400389 2.035430 4.850595 5.144221 5.871302 5.433632 4.255403 6.507177 5.959383 4.331158 0.000000 4.915684 5.755117 9.068895 7.050580 8.189189 7.425503 8.710521 4.619790 10.077411 9.901059 3.400548 2.154327 3.876113 1.086237 3.400170 2.153995 7.183244 5.834216 7.503210 6.863335 8.460762 9.130656 8.447941 10.941174 10.669249 2.463491 4.960861 0.000000 5.683981 4.850789 7.445913 6.242476 6.621434 7.086616 6.621895 4.620164 7.952452 7.499540 3.400597 3.875827 2.154633 3.399968 1.086258 2.153805 6.744690 4.281988 6.891053 7.164441 8.122204 7.837232 6.297289 8.759056 7.963544 4.962622 2.439312 4.296794 0.000000 6.076807 6.075508 9.167688 7.515668 8.286379 8.125413 8.504179 5.329994 9.908643 9.552084 3.875894 3.400088 3.400303 2.154043 2.154076 1.086119 7.861509 5.777425 8.006854 7.868425 9.209688 9.408565 8.150319 10.749335 10.133987 4.287214 4.271953 2.480757 2.480314 0.000000 1.1930851 0.2519005 0.2250718 -9.92277 -9.91574 -9.91563 -9.91265 -9.91092 -9.91038 -9.90874 -9.90764 -9.88317 -9.88073 -9.87898 -0.95714 -0.91969 -0.84814 -0.79534 -0.72191 -0.71650 -0.69124 -0.68760 -0.64725 -0.59626 -0.56394 -0.55350 -0.54651 -0.53761 -0.51451 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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-5.3321 -3.1464 6.1622 -9.3891 -0.1467 -68.7989 -25.5532 -14.8472 -6.9151 -2.8077 -33.6016 28.0773 -0.2939 9.4527 -11.2156 -4793.7436 -990.1597 -338.4558 -32.8266 -196.5180 33.7637 -0.3648 -36.4287 -19.1986 -937.0163 -916.1253 -234.9359 -34.1537 -3.9403 -4.4001 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 0 200.1518999999999 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319137 0.000000 2.848094 3.136475 0.000000 2.846468 1.497758 2.524279 0.000000 3.252555 2.501944 1.398724 1.513487 0.000000 4.296405 2.468307 3.837561 1.538714 2.536566 0.000000 4.610579 3.654397 2.259942 2.672443 1.405882 3.080432 0.000000 1.282692 1.376424 3.266461 2.516227 3.216705 3.754234 4.498897 0.000000 4.127704 4.367290 1.390049 3.710567 2.282983 4.799426 2.291881 4.535646 0.000000 5.032920 4.630324 2.257071 3.792390 2.295002 4.467757 1.439620 5.166381 1.403567 0.000000 2.432472 2.464220 4.597602 3.873553 4.577733 4.885612 5.744243 1.506368 5.745874 6.372397 0.000000 2.857301 3.709227 5.436666 4.989524 5.663869 6.093366 6.906824 2.499648 6.574066 7.398134 1.418228 0.000000 3.708172 2.956111 5.368102 4.445435 5.125186 5.150391 6.073428 2.576089 6.385613 6.785797 1.420186 2.448766 0.000000 4.259061 4.895657 6.747463 6.270702 6.952478 7.263303 8.131686 3.808434 7.815923 8.612314 2.454542 1.410121 2.826243 0.000000 4.871152 4.355133 6.691582 5.849306 6.521659 6.496007 7.436988 3.860074 7.656410 8.091238 2.456255 2.825384 1.411911 2.447881 0.000000 5.095394 5.158172 7.294455 6.635421 7.323064 7.438644 8.366700 4.343124 8.299136 8.923490 2.838095 2.448082 2.449178 1.415095 1.414378 0.000000 2.589523 2.085755 2.736405 1.108945 2.141217 2.172801 3.392553 2.653647 4.022314 4.338090 4.089671 4.963199 4.930801 6.313721 6.290845 6.883382 0.000000 3.232947 1.021274 3.972431 2.169881 3.162382 2.554732 4.066812 2.085415 5.084044 5.151697 2.622099 3.984572 2.605571 4.966012 3.949387 4.954722 2.910235 0.000000 4.869187 2.776879 4.181956 2.197329 2.813426 1.106053 2.982583 4.145899 4.956349 4.404890 5.096966 6.424408 5.077868 7.491525 6.377647 7.474435 3.103722 2.540241 0.000000 4.535117 2.692461 4.685250 2.188267 3.492282 1.104400 4.173891 3.893920 5.770310 5.543448 4.850669 5.982936 5.086581 7.076982 6.341955 7.233777 2.509083 2.611070 1.796935 0.000000 4.945013 3.428644 4.061331 2.176836 2.785781 1.102183 3.055134 4.621088 4.864024 4.400080 5.867021 7.015235 6.220446 8.241612 7.579954 8.491014 2.513628 3.638448 1.783647 1.788403 0.000000 2.017371 3.032911 1.028322 2.728928 2.123755 4.217903 3.234402 2.749952 2.184570 3.259912 4.055169 4.691201 5.035537 6.030662 6.301384 6.729304 2.662267 3.979408 4.695707 4.886112 4.552641 0.000000 5.427120 4.080296 3.314158 3.078534 2.228518 2.927593 1.089406 5.139933 3.345631 2.263120 6.314272 7.569507 6.470466 8.746943 7.816063 8.858850 3.890267 4.272944 2.572895 4.012722 2.776028 4.249148 0.000000 4.542388 5.193052 2.169332 4.660729 3.311323 5.840477 3.361847 5.126924 1.088014 2.266551 6.240775 6.895649 6.954963 8.094753 8.142852 8.660038 4.851428 5.951781 6.026775 6.776470 5.904678 2.606895 4.391475 0.000000 6.095863 5.656451 3.308686 4.820797 3.349764 5.337862 2.266259 6.216371 2.223481 1.089023 7.367308 8.401337 7.694960 9.576609 8.961832 9.832452 5.388238 6.102758 5.158025 6.435524 5.176808 4.283600 2.738534 2.747650 0.000000 2.502713 3.979023 5.252290 5.030260 5.653004 6.258362 6.970715 2.653242 6.409773 7.372084 2.161261 1.094709 3.429847 2.190977 3.919670 3.449924 4.784956 4.482219 6.743500 6.176661 7.069112 4.374667 7.722469 6.640887 8.397035 0.000000 4.060034 2.701652 5.166927 4.087792 4.705120 4.579353 5.470802 2.829704 6.096749 6.278733 2.196036 3.450888 1.097192 3.922539 2.164870 3.433997 4.784347 2.077001 4.308662 4.601803 5.659615 5.045911 5.731307 6.776972 7.129877 4.343400 0.000000 4.911488 5.844742 7.501564 7.154758 7.820926 8.198600 9.040340 4.673505 8.556844 9.451594 3.445321 2.174181 3.921632 1.095395 3.441111 2.180175 7.083705 5.990346 8.495667 7.985682 9.140402 6.701247 9.706245 8.742087 10.419275 2.527945 5.017824 0.000000 5.833697 5.028444 7.408410 6.490305 7.129213 6.963825 7.903876 4.747605 8.291579 8.590242 3.447132 3.920670 2.175300 3.441373 1.095412 2.179875 7.048500 4.449801 6.690146 6.804984 8.061287 7.126477 8.172624 8.814943 9.392456 5.014820 2.484369 4.347550 0.000000 6.165525 6.232294 8.360768 7.716275 8.399372 8.472555 9.412568 5.438608 9.329171 9.950100 3.933711 3.441185 3.441463 2.182033 2.179873 1.095616 7.970154 5.973114 8.468105 8.230903 9.536543 7.792950 9.883878 9.655523 10.833176 4.359617 4.334727 2.513670 2.511166 0.000000 1.1529668 0.2584442 0.2427579 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7008 LenP2D= 23191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.274547946604 -687.379829161228 -0.105281214624 -687.449928350688 -0.070099189461 -686.920752070458 0.529176280231 -687.551713235683 -0.630961165225 -687.595267304683 -0.043554069000 -687.598526042205 -0.003258737522 -687.598607387966 -0.000081345760 -687.598628656998 -0.000021269033 -687.598689522495 -0.000060865497 -687.598689106804 0.000000415692 -687.598689901882 -0.000000795078 -687.598689942439 -0.000000040557 -687.598690002563 -0.000000060124 -687.598690003648 -0.000000001085 -687.598690003745 -0.000000000098 -687.598690003740 0.000000000006 -687.598690003757 -0.000000000018 -687.598690004 18 6.853001793210e+02 -3.624153044985e+03 1.239791689503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 498073600 MDV= 340122442 LenX= 340122442 LenY= 340086657 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94141330e-01 -8.03914156e-01 1.60787511e-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 8 7 7 6 6 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 0.004237086 0.045407100 -0.020861507 -0.018024453 -0.006635015 -0.006395430 0.013388152 0.003374664 -0.022594970 0.014943438 0.004182050 0.001620034 -0.058959731 0.052298246 0.001676713 0.002718024 0.007555184 0.006566446 0.005163014 -0.026561255 0.028464745 0.025070664 -0.019327643 0.017727297 0.024724608 -0.007960300 -0.020530221 0.014168046 -0.021587292 0.009590908 -0.000325093 -0.008898559 0.003546621 -0.009691384 0.011583880 -0.000642995 -0.001313027 -0.015966636 0.001050934 -0.007800061 0.005663039 0.000248203 0.000652092 -0.010981281 0.000475970 -0.011339312 -0.007906265 0.001743592 -0.002800447 0.003491984 -0.005498230 -0.001022235 -0.004210689 0.001877873 0.000851427 -0.004589053 0.004238572 -0.004836198 0.003465960 -0.001917372 0.005717106 0.002656016 0.000137508 -0.002631811 0.004070606 -0.003290554 -0.001818025 -0.000207560 0.005076557 0.004656012 -0.002723313 -0.001792397 0.003006853 -0.004081481 0.001698974 0.004863965 0.005280989 -0.001560561 0.007070453 -0.000469156 -0.001823530 -0.005401639 0.003127087 0.000430777 0.000318660 -0.006389587 0.000092587 -0.005586182 -0.003661719 0.000643458 0.058959731 0.013515161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.623272649908 -687.623298316947 -0.000025667039 -687.623298226514 0.000000090433 -687.623298396064 -0.000000169550 -687.623298418358 -0.000000022295 -687.623298425722 -0.000000007363 -687.623298425961 -0.000000000239 -687.623298425952 0.000000000009 -687.623298426 8 6.841496793457e+02 -3.622934482131e+03 1.239913781350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 498073600 MDV= 340122442 LenX= 340122442 LenY= 340086657 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= 17766 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 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 -18.739164 -14.034342 -14.018191 -10.009607 -9.955903 -9.931084 -9.926553 -9.922005 -9.921678 -9.918771 -9.916341 -9.915139 -9.906941 -9.901645 -9.876819 -9.874648 -0.950816 -0.876774 -0.849435 -0.790619 -0.721449 -0.692987 -0.688477 -0.683587 -0.637332 -0.595802 -0.568242 -0.556458 -0.538004 -0.515641 -0.496520 -0.495545 -0.470200 -0.443424 -0.435788 -0.415475 -0.403332 -0.393067 -0.387131 -0.376572 -0.372724 -0.362401 -0.350114 -0.345859 -0.337413 -0.333846 -0.326946 -0.324049 -0.321525 -0.312385 -0.310529 -0.241880 -0.239008 -0.226686 -0.213799 -0.199643 -0.172089 -0.078992 -0.051372 0.000750 0.007200 0.043129 0.053029 0.080016 0.090888 0.096365 0.108829 0.108994 0.120743 0.130263 0.136816 0.139929 0.148242 0.150657 0.155156 0.157440 0.167486 0.173597 0.182155 0.196939 0.203447 0.206601 0.212906 0.219544 0.220778 0.233977 0.252783 0.256143 0.263475 0.271872 0.277417 0.282288 0.293547 0.299122 0.303775 0.317022 0.324767 0.334426 0.339532 0.347641 0.355159 0.359885 0.367136 0.372106 0.376914 0.378934 0.384792 0.390728 0.395847 0.397717 0.403172 0.419715 0.426298 0.442012 0.442927 0.449273 0.458718 0.463255 0.466157 0.473681 0.481986 0.496871 0.517977 0.534939 0.554068 0.575984 0.602856 0.610038 0.614435 0.627440 0.630463 0.644217 0.653955 0.677254 0.685843 0.713965 0.730388 0.772550 0.792918 0.844049 0.854715 0.871554 0.893012 0.897645 0.904975 0.922157 0.936484 0.940262 0.960616 0.968893 0.996335 1.003315 1.020039 1.033270 1.052929 1.087666 1.097495 1.126483 1.134198 1.156610 1.161767 1.202666 1.226122 1.246009 1.265183 1.308445 1.323037 1.398566 1.438851 1.471028 1.524200 1.703953 22.267999 22.410126 22.489411 22.495944 22.541959 22.580672 22.584729 22.618490 22.651944 22.662183 22.666874 22.751068 22.762986 31.497187 31.522148 41.566301 29.117784 22.044828 22.044693 15.957063 15.959550 15.953847 15.954887 15.955853 15.956187 15.955805 15.954555 15.956419 15.957080 15.956252 15.955804 15.956560 2.405992 1.846332 2.095213 1.506412 1.558400 1.638357 1.626459 1.664630 1.608257 1.599039 1.530305 1.495245 1.604490 1.455834 1.152685 1.430078 1.312260 1.349789 1.302351 1.379411 1.354320 1.343390 1.193280 1.387916 1.237725 1.863921 1.379378 1.156978 1.261512 1.347191 1.298930 1.336816 1.496614 1.431395 1.366217 1.207080 1.303168 1.952397 2.309457 1.371861 1.276589 1.667349 1.382628 1.850624 1.756995 1.420708 1.356371 1.116751 1.583227 1.330143 1.160784 1.503671 1.162632 1.216322 1.280311 1.479393 1.420197 1.298833 1.266465 1.205525 1.324966 1.171559 1.414358 1.604365 1.260837 1.345496 1.317177 1.344633 1.250023 1.376050 1.526117 1.307075 1.399572 1.325779 1.787623 1.442437 1.410727 1.379848 1.818644 1.554968 1.386130 1.485558 1.778458 1.818306 1.895467 1.874413 1.630556 1.478503 1.865067 1.579979 1.599977 1.647177 1.906365 1.667150 2.100447 1.859656 2.296925 1.844783 2.194660 1.830009 2.318103 2.063288 1.745675 2.165777 2.062727 1.885473 2.610724 2.128712 2.258730 2.119492 2.187134 2.294367 3.140468 2.356921 2.372715 3.005615 2.066217 2.432476 2.345422 2.588495 2.537874 2.614935 2.418288 2.745447 2.830135 2.598338 2.954643 2.814206 2.855894 2.858399 2.928200 2.858327 2.905129 2.870080 2.945584 2.878664 2.963675 2.900040 2.751573 2.646437 2.715115 2.708928 2.742863 2.738885 2.677262 2.729823 2.667822 2.669503 2.712719 2.795127 2.990335 2.930006 3.669862 2.905692 3.839099 5.189709 57.411585 57.407574 57.409091 57.408239 57.406064 57.403222 57.403860 57.395896 57.387971 57.385144 57.395893 57.383554 57.381139 80.074455 80.072014 105.844217 6.841496793457D+02 PT4927.800S 2018-01-12T04:08:30.000+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 O N N C C 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 -0.261121 -0.410218 -0.377856 -0.191702 0.423083 -0.695297 -0.445892 0.157191 -0.276976 -0.289696 0.290938 -0.374458 -0.387321 -0.225617 -0.247007 -0.232365 0.244835 0.324769 0.209994 0.250025 0.225069 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13247 0.85926 0.96333 0.87752 1.24218 1.06309 1.08259 0.43428 0.38381 0.29495 1.15920 0.83105 0.82639 0.72472 0.98938 1.11862 0.99018 0.19402 0.41286 0.13911 1.15919 0.83108 0.83474 0.73652 1.04394 1.07583 0.99119 0.25143 0.34064 0.13756 1.17434 0.81411 0.72991 0.60445 0.77209 0.90914 0.91807 0.01776 0.14866 0.07968 1.17434 0.81421 0.75290 0.31987 0.90507 0.88079 0.79172 -0.02349 0.08915 -0.10457 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0.51362 0.23847 0.51419 0.24796 0.50983 0.21498 0.51726 0.26974 0.51529 0.25145 0.51552 0.25372 0.51529 0.25114 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 O N N C C 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 -0.333484 -0.385525 -0.402118 -0.168217 0.399993 -0.757065 -0.429410 0.192663 -0.247657 -0.290027 0.271242 -0.349446 -0.349202 -0.220928 -0.238118 -0.225787 0.259590 0.310340 0.215534 0.229160 0.246141 0.360475 0.240288 0.247918 0.237850 0.275195 0.213006 0.233260 0.230757 0.233572 0.00000 -1.04947847e+00 -2.11337155e-01 1.07831165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6675 -0.5372 2.7408 3.8621 -89.4493 -95.3121 -86.4197 3.8039 2.3811 0.2083 0.9444 -4.9184 3.9740 3.8039 2.3811 0.2083 -107.1869 10.8728 12.9260 -11.7793 -28.0763 -7.9632 2.4657 -2.1566 15.0033 17.3336 -4693.2232 -590.0653 -821.4605 -176.3897 28.2178 -175.3918 -60.3237 -97.5841 -53.2916 -891.9589 -886.0558 -235.7631 -34.2354 -46.1321 -76.8763 0 -687.6232984 9.607E-9 3.383E-5 0.7021141,-3.6566788,2.9545648,2.8281417,1.7702627,0.154866 C01 [X(C13H14N2O1)] -1.0494785 -0.2113372 1.0783117 @ -0.000040009 -0.000031811 0.000096301 0.000014101 0.000074627 0.000065284 0.000001803 0.000080512 -0.000026094 -0.000076194 -0.000007447 -0.000081689 -0.000017547 -0.000120137 0.000064213 0.000003154 0.000006253 0.000012802 0.000023909 0.000056886 -0.000003347 0.000091813 0.000037772 -0.000133592 0.000027084 -0.000031944 0.000015947 0.000002671 -0.000003423 -0.000015726 -0.000030090 -0.000036231 0.000035626 0.000002318 -0.000000864 -0.000014609 0.000002196 0.000020370 -0.000019977 -0.000004135 0.000001914 -0.000006778 -0.000000859 -0.000003942 -0.000000179 0.000001025 -0.000000892 -0.000003214 0.000028607 0.000001553 0.000003854 0.000008421 -0.000021657 -0.000018684 0.000002654 0.000005920 0.000002350 -0.000007477 0.000001287 -0.000003238 -0.000005816 0.000007352 -0.000001528 -0.000004007 -0.000007669 -0.000008037 -0.000001833 -0.000016839 0.000005006 -0.000017594 -0.000006818 0.000004857 0.000003625 0.000003370 0.000026646 0.000004430 -0.000002096 -0.000001385 -0.000011646 -0.000002473 0.000011560 0.000002940 -0.000005532 -0.000005089 -0.000004240 0.000002936 -0.000000509 0.000000695 -0.000000976 -0.000000770 200.1518999999999 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226281 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21027.inp" -scrdir="/scratch/" chk=000226281-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226281 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 16 14 14 12 12 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 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 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 2 2 0 0 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 (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| 0.000176 0.000052 0.060547 0.022235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.152043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.2477155024 188 440 188 57 57 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 30 30 30 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 0 200.1518999999999 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319137 0.000000 2.848094 3.136474 0.000000 2.846468 1.497757 2.524278 0.000000 3.252554 2.501943 1.398724 1.513487 0.000000 4.296406 2.468307 3.837561 1.538715 2.536565 0.000000 4.610579 3.654397 2.259941 2.672444 1.405882 3.080432 0.000000 1.282692 1.376425 3.266462 2.516226 3.216705 3.754234 4.498897 0.000000 4.127704 4.367289 1.390049 3.710567 2.282983 4.799425 2.291881 4.535647 0.000000 5.032920 4.630324 2.257071 3.792390 2.295002 4.467757 1.439620 5.166382 1.403566 0.000000 2.432472 2.464220 4.597601 3.873552 4.577732 4.885612 5.744243 1.506368 5.745873 6.372397 0.000000 2.857301 3.709228 5.436666 4.989524 5.663869 6.093367 6.906824 2.499648 6.574065 7.398135 1.418229 0.000000 3.708172 2.956112 5.368101 4.445435 5.125186 5.150391 6.073429 2.576089 6.385613 6.785797 1.420185 2.448766 0.000000 4.259062 4.895658 6.747463 6.270702 6.952478 7.263304 8.131687 3.808434 7.815923 8.612315 2.454543 1.410121 2.826243 0.000000 4.871152 4.355133 6.691582 5.849305 6.521658 6.496006 7.436988 3.860073 7.656410 8.091238 2.456255 2.825385 1.411910 2.447882 0.000000 5.095394 5.158172 7.294454 6.635420 7.323064 7.438644 8.366700 4.343123 8.299136 8.923490 2.838095 2.448082 2.449177 1.415096 1.414379 0.000000 2.589522 2.085756 2.736405 1.108945 2.141217 2.172802 3.392553 2.653647 4.022314 4.338091 4.089671 4.963199 4.930801 6.313722 6.290845 6.883382 0.000000 3.232947 1.021274 3.972431 2.169881 3.162382 2.554731 4.066812 2.085415 5.084044 5.151698 2.622099 3.984573 2.605571 4.966013 3.949386 4.954722 2.910235 0.000000 4.869187 2.776879 4.181956 2.197330 2.813426 1.106053 2.982583 4.145899 4.956349 4.404890 5.096966 6.424409 5.077869 7.491526 6.377647 7.474436 3.103723 2.540241 0.000000 4.535117 2.692461 4.685250 2.188268 3.492282 1.104401 4.173892 3.893919 5.770310 5.543449 4.850668 5.982937 5.086581 7.076982 6.341955 7.233777 2.509083 2.611069 1.796936 0.000000 4.945013 3.428644 4.061330 2.176836 2.785780 1.102183 3.055134 4.621088 4.864024 4.400080 5.867021 7.015235 6.220446 8.241612 7.579953 8.491014 2.513628 3.638447 1.783648 1.788404 0.000000 2.017371 3.032911 1.028322 2.728927 2.123755 4.217903 3.234402 2.749952 2.184570 3.259912 4.055168 4.691200 5.035536 6.030662 6.301384 6.729303 2.662267 3.979408 4.695707 4.886111 4.552641 0.000000 5.427120 4.080296 3.314158 3.078535 2.228518 2.927593 1.089407 5.139934 3.345632 2.263121 6.314272 7.569507 6.470466 8.746944 7.816063 8.858851 3.890268 4.272944 2.572895 4.012722 2.776028 4.249148 0.000000 4.542388 5.193052 2.169333 4.660729 3.311324 5.840477 3.361847 5.126925 1.088014 2.266551 6.240775 6.895649 6.954963 8.094754 8.142852 8.660038 4.851428 5.951781 6.026775 6.776470 5.904678 2.606896 4.391475 0.000000 6.095863 5.656451 3.308686 4.820798 3.349764 5.337862 2.266259 6.216372 2.223480 1.089023 7.367308 8.401337 7.694960 9.576610 8.961832 9.832452 5.388238 6.102758 5.158025 6.435525 5.176808 4.283600 2.738535 2.747650 0.000000 2.502713 3.979024 5.252291 5.030260 5.653004 6.258362 6.970716 2.653242 6.409773 7.372084 2.161261 1.094709 3.429847 2.190977 3.919670 3.449924 4.784956 4.482219 6.743501 6.176661 7.069111 4.374667 7.722470 6.640887 8.397035 0.000000 4.060034 2.701652 5.166927 4.087792 4.705120 4.579353 5.470802 2.829704 6.096749 6.278734 2.196035 3.450888 1.097193 3.922539 2.164869 3.433997 4.784348 2.077001 4.308662 4.601803 5.659615 5.045911 5.731308 6.776973 7.129878 4.343400 0.000000 4.911489 5.844742 7.501564 7.154758 7.820926 8.198601 9.040340 4.673505 8.556844 9.451594 3.445321 2.174181 3.921631 1.095394 3.441111 2.180175 7.083706 5.990346 8.495667 7.985682 9.140402 6.701247 9.706245 8.742088 10.419275 2.527946 5.017824 0.000000 5.833697 5.028444 7.408409 6.490304 7.129213 6.963824 7.903876 4.747605 8.291578 8.590242 3.447131 3.920670 2.175299 3.441373 1.095412 2.179875 7.048499 4.449801 6.690146 6.804983 8.061287 7.126477 8.172624 8.814943 9.392455 5.014820 2.484369 4.347549 0.000000 6.165525 6.232295 8.360768 7.716274 8.399371 8.472556 9.412568 5.438607 9.329170 9.950100 3.933711 3.441185 3.441462 2.182033 2.179873 1.095616 7.970154 5.973114 8.468106 8.230903 9.536543 7.792949 9.883878 9.655523 10.833175 4.359617 4.334727 2.513669 2.511166 0.000000 C13H14N2O 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 0 200.1518999999999 AuxInfo=1/0/N:6,16,14,15,10,12,13,7,9,4,11,5,8,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:30O1NNCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s2;s3;s7s9;s8;s11;s11;s12;s13;s14s15;s4;s2;s6;s6;s6;s3;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1529668 0.2584442 0.2427579 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= 7750 NPrTT= 39718 LenC2= 7008 LenP2D= 23191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.327547337645 -687.417170750651 -0.089623413006 -687.465492597899 -0.048321847248 -687.063800881004 0.401691716895 -687.592960028115 -0.529159147112 -687.618767685044 -0.025807656929 -687.623192799616 -0.004425114572 -687.623375030705 -0.000182231089 -687.623390594928 -0.000015564224 -687.623346816941 0.000043777987 -687.623346390052 0.000000426889 -687.623347125057 -0.000000735005 -687.623347135374 -0.000000010317 -687.623347191727 -0.000000056353 -687.623347193389 -0.000000001662 -687.623347193506 -0.000000000117 -687.623347193503 0.000000000004 -687.623347194 17 6.841494898177e+02 -3.622934431860e+03 1.239913879346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 3.39D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 8.64D+01 2.02D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 2.69D-01 7.02D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 9.63D-05 8.64D-04. 63 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 1.81D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 1.93D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 7.03D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.298 5.592 136.896 4.961 17.653 114.445 329.553 18.964 273.036 12.611 71.347 225.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.100S 2018-01-12T04:15:08.000+01:00 -18.73916 -14.03434 -14.01819 -10.00960 -9.95591 -9.93109 -9.92656 -9.92201 -9.92168 -9.91877 -9.91634 -9.91514 -9.90694 -9.90165 -9.87681 -9.87465 -0.95081 -0.87677 -0.84943 -0.79063 -0.72145 -0.69299 -0.68847 -0.68359 -0.63733 -0.59580 -0.56824 -0.55646 -0.53800 -0.51564 -0.49653 -0.49554 -0.47020 -0.44342 -0.43579 -0.41547 -0.40333 -0.39307 -0.38712 -0.37657 -0.37272 -0.36240 -0.35011 -0.34586 -0.33741 -0.33385 -0.32695 -0.32405 -0.32152 -0.31238 -0.31053 -0.24188 -0.23901 -0.22668 -0.21379 -0.19964 -0.17209 -0.07898 -0.05138 0.00076 0.00720 0.04312 0.05303 0.08001 0.09088 0.09636 0.10883 0.10900 0.12075 0.13026 0.13682 0.13993 0.14824 0.15066 0.15516 0.15744 0.16749 0.17359 0.18216 0.19694 0.20346 0.20661 0.21292 0.21956 0.22076 0.23399 0.25279 0.25615 0.26348 0.27187 0.27742 0.28229 0.29357 0.29914 0.30379 0.31704 0.32480 0.33444 0.33953 0.34764 0.35516 0.35988 0.36714 0.37211 0.37691 0.37893 0.38480 0.39071 0.39585 0.39771 0.40318 0.41967 0.42630 0.44201 0.44293 0.44928 0.45871 0.46329 0.46617 0.47367 0.48200 0.49688 0.51798 0.53498 0.55407 0.57596 0.60283 0.61001 0.61442 0.62744 0.63049 0.64422 0.65404 0.67722 0.68586 0.71396 0.73043 0.77255 0.79292 0.84413 0.85472 0.87158 0.89302 0.89766 0.90498 0.92217 0.93649 0.94027 0.96061 0.96888 0.99634 1.00332 1.02007 1.03330 1.05293 1.08767 1.09750 1.12647 1.13418 1.15662 1.16179 1.20269 1.22615 1.24602 1.26519 1.30845 1.32308 1.39856 1.43885 1.47102 1.52419 1.70396 22.26800 22.41013 22.48941 22.49594 22.54196 22.58067 22.58472 22.61849 22.65194 22.66218 22.66687 22.75107 22.76298 31.49719 31.52215 41.56630 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 O N N C C 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 -0.333523 -0.385514 -0.402107 -0.168422 0.400153 -0.757033 -0.429583 0.192813 -0.247682 -0.290010 0.271011 -0.349436 -0.349111 -0.220911 -0.238198 -0.225784 0.259659 0.310360 0.215540 0.229160 0.246141 0.360486 0.240313 0.247920 0.237869 0.275209 0.213047 0.233252 0.230813 0.233569 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 O N N C C C C C C C C C C C C C -0.333523 -0.075154 -0.041620 0.091237 0.400153 -0.066192 -0.189271 0.192813 0.000239 -0.052142 0.271011 -0.074228 -0.136064 0.012340 -0.007385 0.007785 0.00000 -1.01504466e+00 1.07303964e+00 3.56112317e-01 2.07297816e+02 5.59249349e+00 1.36895848e+02 4.96061634e+00 1.76530268e+01 1.14444692e+02 -7.1455 0.0005 0.0006 0.0008 7.1547 9.6206 30.0128 35.7801 73.3303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9888 35.6817 73.3188 103.9257 114.7252 133.1341 189.2212 204.2559 236.3128 257.9055 283.4422 321.1544 396.0052 403.9904 459.9625 462.4260 501.0265 525.5891 611.3108 614.4964 620.3619 665.6675 683.7180 700.6827 719.5486 719.7392 766.3075 793.0112 822.3657 842.2569 853.4136 865.2261 877.4599 886.0439 933.6316 939.1545 983.3188 989.6817 1005.4085 1021.3615 1027.1729 1035.2811 1078.8216 1083.6945 1096.3946 1112.3462 1139.6683 1143.3697 1173.8571 1191.7768 1238.2422 1257.6986 1266.3606 1315.7871 1327.3923 1344.7697 1384.6283 1391.7448 1409.0648 1414.5958 1432.2628 1460.2946 1465.0353 1474.8718 1483.5405 1494.0409 1546.8361 1570.9265 1599.7989 1611.1775 2983.5541 2989.8610 3081.2526 3106.0627 3118.2294 3132.6607 3146.0601 3159.7106 3170.7646 3201.2941 3216.5246 3240.4545 3445.3574 3550.2708 4.0810 5.0529 4.2718 3.6328 6.1760 4.2568 4.1463 3.5491 1.2227 3.9726 3.8630 3.9077 3.4505 3.6464 3.3810 4.0420 1.7775 2.2421 3.2164 6.2996 3.8488 5.6982 4.5821 1.6167 1.3870 2.0819 1.3966 2.4251 1.3280 3.8615 1.2701 1.3203 4.2968 2.3892 1.5001 2.4114 1.4163 5.4863 1.3434 1.8326 1.9505 1.3432 1.8777 1.5961 2.2651 2.3709 2.8232 1.4715 1.0592 1.1296 1.8791 1.7182 1.7117 1.3467 1.8665 1.4379 8.8305 1.2397 2.9349 3.6961 2.2602 2.2662 3.0281 1.0708 1.1008 2.4309 5.5498 4.2154 6.1690 6.0436 1.0779 1.0422 1.0994 1.0990 1.0873 1.0869 1.0921 1.0958 1.1005 1.0909 1.0968 1.1076 1.0845 1.0776 0.0022 0.0038 0.0135 0.0231 0.0479 0.0445 0.0875 0.0872 0.0402 0.1557 0.1829 0.2375 0.3188 0.3506 0.4214 0.5092 0.2629 0.3649 0.7082 1.4015 0.8727 1.4877 1.2620 0.4677 0.4231 0.6354 0.4832 0.8985 0.5291 1.6140 0.5450 0.5823 1.9492 1.1051 0.7704 1.2531 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