Gaussian 09 GINC-KIMIK2073 CBGUSER 000176544 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4776.inp" -scrdir="/scratch/" chk=000176544.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176544 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 14 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 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 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 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 3 4 6 4 8 18 7 19 5 17 7 9 8 10 11 12 13 20 15 21 14 22 16 23 14 24 25 16 26 27 1.3657 1.5126 1.4203 1.4551 1.3954 1.0092 1.3925 1.0085 1.5097 1.0966 1.4105 1.3808 1.4032 1.384 1.3785 1.3821 1.397 1.084 1.3964 1.0845 1.3979 1.0842 1.3974 1.0848 1.4077 1.0869 1.087 1.4052 1.0867 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 4 8 1 1 7 1 1 1 2 2 5 4 4 7 1 1 8 3 3 5 2 2 6 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 4 6 6 8 18 18 7 19 19 2 5 17 5 17 17 7 9 9 8 10 10 5 11 11 6 12 12 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 109.6706 122.4976 102.9568 105.3845 124.8922 123.6702 110.3937 123.4056 125.0701 108.9715 101.625 109.4764 113.5392 111.6951 111.0077 108.3361 130.2216 121.4238 110.964 127.6066 121.4124 109.5483 129.1706 121.2592 111.1004 127.655 120.91 117.6464 121.5223 120.8305 117.9388 121.5024 120.5583 117.734 121.5943 120.6715 118.1825 121.3656 120.449 120.9244 119.6623 119.4123 121.0066 119.6101 119.383 120.7362 119.7296 119.5326 120.8024 119.6884 119.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 6 6 3 3 3 6 6 6 3 3 4 4 8 8 8 18 18 18 4 4 18 18 1 1 19 19 1 1 2 2 17 17 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 3 3 5 5 2 2 6 6 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 5 5 5 5 5 5 7 7 7 7 9 9 9 9 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 16 16 16 16 14 14 14 14 16 16 16 16 7 19 7 19 2 5 17 2 5 17 8 10 8 10 1 5 17 1 5 17 6 12 6 12 5 11 5 11 7 9 7 9 7 9 3 11 3 11 13 20 13 20 2 12 2 12 15 21 15 21 14 22 14 22 16 23 16 23 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 27 -6.5516 -174.9311 114.1143 -54.2652 126.4912 6.3665 -111.0833 -5.3995 -125.5242 117.0261 -122.9639 55.5367 0.8221 179.3227 7.9127 120.3813 -113.1661 161.1574 -86.3741 40.0785 -7.5075 179.1639 -161.1683 25.503 3.8279 -177.8822 171.972 -9.738 -4.0115 177.569 -120.8612 60.7193 112.3248 -66.0947 0.4763 -177.9729 179.0621 0.613 178.2891 -1.3944 0.0473 -179.6363 4.2862 178.1322 -174.3219 -0.4759 -179.0054 1.2522 -0.6461 179.6115 -178.9794 1.1815 -0.8646 179.2963 174.1416 -5.2319 1.399 -177.9745 -0.416 179.9569 179.2698 -0.3572 0.8151 -179.6369 -179.4399 0.1081 0.4929 -179.707 -179.6664 0.1337 -1.2239 179.6307 178.1556 -0.9899 0.1489 -179.6516 179.7769 -0.0237 0.1191 179.2661 -179.4298 -0.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6526 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00261 0.00789 0.01231 0.01544 0.01755 0.01968 0.01994 0.02045 0.02063 0.02075 0.02092 0.02103 0.02198 0.02200 0.02228 0.02233 0.02251 0.02282 0.02423 0.02690 0.03313 0.04941 0.06159 0.06628 0.08469 0.09512 0.12744 0.15467 0.15717 0.15975 0.15979 0.15999 0.16000 0.16022 0.16031 0.17432 0.19550 0.20906 0.21866 0.22103 0.22689 0.22972 0.24014 0.24895 0.26120 0.27142 0.29356 0.33190 0.34085 0.35141 0.35174 0.35191 0.35216 0.35424 0.35449 0.35514 0.35664 0.36677 0.37937 0.39777 0.41193 0.41870 0.42888 0.43139 0.43718 0.44513 0.44856 0.45490 0.46181 0.46755 0.47808 0.48071 0.48559 0.50319 RFO step: Lambda=-5.81760291D-08. 1 2 0.00060583 0.00000066 0.00002599 0.00002598 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.78270 2.89985 2.73546 2.80887 2.66269 1.92716 2.69708 1.94044 2.89156 2.09184 2.68130 2.65359 2.68532 2.64451 2.66552 2.66105 2.68079 2.07271 2.68676 2.06798 2.67519 2.06864 2.68390 2.07005 2.67757 2.06916 2.07089 2.67309 2.06929 2.07076 1.88713 1.99254 1.85697 1.92026 2.08600 2.12552 1.88148 1.93779 2.03883 1.80704 1.79703 1.93428 2.05616 1.91274 1.94637 1.89786 2.28068 2.10361 1.91688 2.24361 2.12245 1.94411 2.22356 2.11551 1.90403 2.27333 2.10569 2.07608 2.11152 2.09549 2.06082 2.10651 2.11563 2.05856 2.11391 2.11057 2.05860 2.11754 2.10702 2.09656 2.09446 2.09216 2.11600 2.08076 2.08638 2.10311 2.08703 2.09304 2.11569 2.07905 2.08844 -0.15185 2.10184 1.91095 -2.11854 2.32421 0.17366 -1.90953 0.17668 -1.97387 2.22612 -2.19940 0.96586 -0.11946 3.04580 -0.17797 1.79109 -2.24243 -2.76582 -0.79675 1.45292 0.11259 -3.04704 2.68571 -0.47392 0.06391 -3.07475 -2.13123 1.01329 -0.13676 3.05464 -2.11138 1.08002 1.93802 -1.15376 0.05070 -3.09361 -3.13475 0.00413 3.08944 -0.03698 0.00261 -3.12381 0.00818 -3.11741 3.12804 0.00245 3.11480 -0.04963 -0.00065 3.11810 3.13478 0.01126 -0.00362 -3.12714 -3.12194 0.02788 -0.00017 -3.13353 -0.00968 3.13777 3.11688 -0.01886 -0.00339 3.13680 -3.12201 0.01817 -0.00357 -3.13455 3.11998 -0.01099 -0.00389 3.14017 3.12953 -0.00960 0.01032 3.14126 -3.13712 -0.00618 0.00577 -3.13831 -3.13442 0.00469 -0.00004 0.00004 0.00003 0.00006 0.00009 0.00003 0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00029 -0.00020 -0.00018 -0.00025 -0.00010 0.00026 -0.00011 0.00025 0.00042 0.00037 0.00040 -0.00316 -0.00321 -0.00318 -0.00050 -0.00044 0.00316 0.00322 -0.00006 -0.00020 0.00007 -0.00007 0.00019 0.00017 0.00032 0.00030 0.00030 0.00028 -0.00008 0.00004 -0.00006 0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00038 0.00032 0.00005 -0.00001 -0.00033 -0.00032 0.00006 0.00007 0.00008 0.00019 -0.00007 0.00004 -0.00013 -0.00008 -0.00005 -0.00001 -0.00008 0.00001 -0.00002 0.00007 -0.00006 -0.00006 -0.00007 -0.00007 0.00000 0.00006 -0.00011 -0.00004 0.00005 0.00001 0.00001 -0.00003 0.00007 0.00001 -0.00002 -0.00008 0.00001 0.00005 0.00000 0.00005 -0.00016 0.00011 0.00007 0.00000 0.00017 -0.00012 0.00017 -0.00008 -0.00007 -0.00004 -0.00001 0.00003 -0.00011 0.00008 0.00003 0.00005 0.00005 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00020 0.00003 -0.00006 -0.00005 0.00000 -0.00003 -0.00010 0.00022 0.00005 -0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00008 0.00006 0.00002 0.00005 -0.00012 0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00009 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00071 -0.00082 -0.00070 -0.00081 0.00049 0.00058 0.00035 0.00047 0.00055 0.00032 -0.00030 -0.00029 -0.00031 -0.00029 -0.00047 -0.00059 -0.00039 -0.00039 -0.00051 -0.00031 0.00031 0.00014 0.00021 0.00004 0.00057 0.00074 0.00082 0.00100 -0.00025 -0.00068 -0.00012 -0.00055 -0.00016 -0.00060 -0.00018 -0.00035 0.00020 0.00004 0.00036 0.00052 -0.00012 0.00003 0.00001 0.00016 0.00000 0.00015 -0.00010 -0.00007 -0.00008 -0.00006 -0.00013 -0.00015 0.00007 0.00005 0.00005 0.00006 -0.00014 -0.00014 0.00010 0.00005 -0.00005 -0.00010 0.00000 -0.00004 -0.00002 -0.00006 -0.00009 0.00000 -0.00007 0.00003 0.00006 0.00004 0.00006 0.00003 0.00001 -0.00009 0.00005 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0.00014 -0.00032 -0.00026 -0.00030 0.00014 0.00010 0.00039 0.00049 -0.00011 -0.00001 0.00039 0.00048 0.00005 0.00014 -0.00042 -0.00039 -0.00002 0.00001 -0.00005 0.00003 0.00000 0.00008 -0.00007 -0.00003 -0.00019 -0.00015 0.00002 0.00007 -0.00008 -0.00003 -0.00006 -0.00009 -0.00009 -0.00012 -0.00009 0.00007 -0.00017 -0.00002 0.00011 0.00004 0.00007 0.00000 0.00008 -0.00008 0.00004 -0.00012 0.00001 0.00008 0.00004 0.00012 2.78257 2.90004 2.73560 2.80886 2.66277 1.92711 2.69718 1.94039 2.89143 2.09181 2.68135 2.65359 2.68525 2.64458 2.66556 2.66106 2.68083 2.07272 2.68673 2.06799 2.67521 2.06865 2.68392 2.07005 2.67755 2.06917 2.07090 2.67315 2.06931 2.07076 1.88710 1.99252 1.85701 1.92051 2.08678 2.12642 1.88145 1.93748 2.03891 1.80681 1.79701 1.93437 2.05617 1.91264 1.94660 1.89787 2.28066 2.10364 1.91691 2.24365 2.12238 1.94410 2.22363 2.11545 1.90390 2.27332 2.10583 2.07609 2.11151 2.09548 2.06079 2.10652 2.11565 2.05860 2.11387 2.11057 2.05851 2.11752 2.10713 2.09653 2.09444 2.09220 2.11601 2.08072 2.08641 2.10316 2.08699 2.09303 2.11568 2.07907 2.08843 -0.15238 2.10118 1.91045 -2.11918 2.32447 0.17402 -1.90947 0.17695 -1.97350 2.22619 -2.19980 0.96582 -0.11988 3.04575 -0.17804 1.79085 -2.24243 -2.76935 -0.80046 1.44945 0.11242 -3.04732 2.68905 -0.47069 0.06442 -3.07420 -2.13034 1.01422 -0.13683 3.05411 -2.11116 1.07978 1.93816 -1.15408 0.05044 -3.09392 -3.13460 0.00423 3.08983 -0.03649 0.00250 -3.12382 0.00857 -3.11693 3.12809 0.00260 3.11438 -0.05003 -0.00067 3.11811 3.13473 0.01130 -0.00362 -3.12706 -3.12201 0.02785 -0.00036 -3.13368 -0.00966 3.13783 3.11680 -0.01889 -0.00345 3.13670 -3.12210 0.01805 -0.00366 -3.13448 3.11981 -0.01101 -0.00378 3.14022 3.12960 -0.00960 0.01040 3.14119 -3.13708 -0.00630 0.00578 -3.13823 -3.13437 0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.004773 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.566652e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 3 4 6 4 8 18 7 19 5 17 7 9 8 10 11 12 13 20 15 21 14 22 16 23 14 24 25 16 26 27 1.4725 1.5345 1.4475 1.4864 1.409 1.0198 1.4272 1.0268 1.5301 1.107 1.4189 1.4042 1.421 1.3994 1.4105 1.4082 1.4186 1.0968 1.4218 1.0943 1.4156 1.0947 1.4203 1.0954 1.4169 1.095 1.0959 1.4145 1.095 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 4 8 1 1 7 1 1 1 2 2 5 4 4 7 1 1 8 3 3 5 2 2 6 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 4 6 6 8 18 18 7 19 19 2 5 17 5 17 17 7 9 9 8 10 10 5 11 11 6 12 12 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 108.1245 114.1639 106.3964 110.0227 119.519 121.7835 107.8007 111.0274 116.8161 103.5356 102.9623 110.8262 117.8095 109.5918 111.5187 108.7394 130.6732 120.5281 109.8292 128.5497 121.6073 111.3893 127.4004 121.2101 109.0927 130.2521 120.6474 118.9505 120.9813 120.0625 118.0761 120.694 121.2166 117.9471 121.1179 120.9267 117.9489 121.3261 120.7233 120.1238 120.0036 119.8718 121.2376 119.2189 119.5408 120.4994 119.5781 119.9224 121.2202 119.1208 119.6589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 6 6 3 3 3 6 6 6 3 3 4 4 8 8 8 18 18 18 4 4 18 18 1 1 19 19 1 1 2 2 17 17 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 3 3 5 5 2 2 6 6 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 3 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 5 5 5 5 5 5 7 7 7 7 9 9 9 9 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 16 16 16 16 14 14 14 14 16 16 16 7 19 7 19 2 5 17 2 5 17 8 10 8 10 1 5 17 1 5 17 6 12 6 12 5 11 5 11 7 9 7 9 7 9 3 11 3 11 13 20 13 20 2 12 2 12 15 21 15 21 14 22 14 22 16 23 16 23 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 -8.7006 120.4264 109.4896 -121.3834 133.1676 9.95 -109.4079 10.123 -113.0947 127.5474 -126.0163 55.3396 -6.8445 174.5113 -10.1972 102.6218 -128.4815 -158.4695 -45.6505 83.2461 6.4512 -174.5825 153.8801 -27.1537 3.662 -176.1702 -122.1105 58.0573 -7.8361 175.0178 -120.9734 61.8805 111.0403 -66.1058 2.9049 -177.251 -179.6077 0.2365 177.0116 -2.119 0.1494 -178.9812 0.4686 -178.6144 179.2235 0.1406 178.465 -2.8438 -0.0373 178.6538 179.6097 0.6452 -0.2076 -179.1721 -178.8741 1.5974 -0.0095 -179.5381 -0.5549 179.7808 178.5839 -1.0804 -0.1943 179.7252 -178.8782 1.0413 -0.2048 -179.5964 178.7617 -0.6298 -0.2229 179.9187 179.3086 -0.5498 0.5916 179.9812 -179.7437 -0.354 0.3304 -179.812 -179.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415781 0.000000 1.365670 3.410467 0.000000 1.512553 1.455059 2.354467 0.000000 2.342468 2.480095 2.289729 1.509665 0.000000 1.420329 2.307729 2.442673 2.295326 3.322672 0.000000 2.264824 3.439203 1.392489 2.368186 1.410484 3.353981 0.000000 2.326422 1.395373 3.426455 2.267499 3.391914 1.403151 3.910525 0.000000 3.708227 3.226515 3.597688 2.622608 1.380843 4.586744 2.434557 4.382429 0.000000 2.516343 3.612530 3.176691 3.658991 4.570104 1.384016 4.309934 2.430768 5.858189 0.000000 3.608003 4.677560 2.502861 3.685278 2.430584 4.634279 1.378529 5.184330 2.845768 5.448604 0.000000 3.630421 2.492671 4.661531 3.623466 4.669752 2.423070 5.168281 1.382060 5.531323 2.834466 6.367882 0.000000 4.641592 4.509349 4.139450 3.838662 2.376653 5.583530 2.764648 5.539352 1.396985 6.734791 2.441984 6.657905 0.000000 4.601949 5.099742 3.718515 4.248228 2.761221 5.602870 2.376554 5.872025 2.440203 6.562580 1.397893 7.018296 1.407742 0.000000 3.742025 4.149050 4.477368 4.615287 5.585487 2.382513 5.479567 2.769846 6.765530 1.396386 6.592886 2.436890 7.690324 7.616064 0.000000 4.170747 3.717900 5.081001 4.601092 5.626242 2.763115 5.836158 2.384755 6.627870 2.435207 6.989701 1.397403 7.657368 7.815286 1.405211 0.000000 2.143887 2.121148 3.023998 1.096553 2.160657 3.018323 3.063943 2.983665 3.015583 4.326189 4.310166 4.279837 4.266794 4.784365 5.294434 5.275268 0.000000 3.367969 1.009169 4.357799 2.194441 3.066016 3.248368 4.230158 2.127650 3.449456 4.500539 5.389970 2.842384 4.788229 5.604654 4.868057 4.202239 2.524879 0.000000 2.097345 4.274637 1.008550 3.321394 3.254799 2.858289 2.137771 4.046475 4.508793 3.154889 2.857545 5.147056 4.877896 4.215845 4.476328 5.313872 3.958442 5.255549 0.000000 4.278273 3.214984 4.444769 2.931473 2.155649 5.017132 3.424169 4.538198 1.083961 6.355909 3.929689 5.580516 2.163024 3.425403 7.140916 6.812129 3.119391 3.108066 5.406875 0.000000 2.824657 4.464403 3.144612 4.214243 4.978716 2.158762 4.438941 3.420054 6.323918 1.084501 5.454818 3.918929 7.069837 6.702105 2.160069 3.419653 4.812867 5.402293 2.804955 6.942458 0.000000 4.128213 5.528281 2.830485 4.519767 3.421672 5.096351 2.154540 5.842451 3.929986 5.680727 1.084246 6.978551 3.426044 2.162409 6.852676 7.423596 5.145303 6.316526 2.797906 5.013886 5.495352 0.000000 4.481450 2.806360 5.514997 4.162450 5.137614 3.413481 5.833087 2.155867 5.778202 3.919014 6.989425 1.084845 6.934975 7.466581 3.420448 2.160120 4.745645 2.777947 6.085417 5.643108 5.003386 7.688011 0.000000 5.679941 5.293783 5.225543 4.756585 3.366352 6.580506 3.851315 6.409242 2.153061 7.756518 3.418306 7.458554 1.086872 2.160047 8.654451 8.523958 5.099149 5.412136 5.959342 2.490437 8.131728 4.313315 7.618307 0.000000 5.623274 6.164434 4.636192 5.333950 3.848092 6.609611 3.365522 6.910519 3.416719 7.492775 2.153466 8.018582 2.159877 1.087050 8.538440 8.772487 5.851588 6.649099 4.993260 4.313414 7.564790 2.488121 8.455777 2.474852 0.000000 4.653483 5.234837 5.256125 5.647693 6.573123 3.371793 6.334595 3.856443 7.776224 2.153122 7.370709 3.414849 8.637799 8.460409 1.086726 2.158946 6.308813 5.949026 5.081032 8.195317 2.486697 7.508251 4.309436 9.616106 9.334947 0.000000 5.256885 4.629047 6.147129 5.627506 6.633497 3.849862 6.871995 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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 1.15926 0.83085 0.83157 0.76843 0.92991 0.91016 1.20358 0.06941 0.08087 0.36021 1.15906 0.83117 0.81589 0.73458 0.98689 0.96354 1.18716 0.18898 0.12339 0.40790 1.15898 0.83122 0.81535 0.72161 0.96568 0.97376 1.20345 0.20855 0.13639 0.40656 1.17433 0.81398 0.73783 0.63825 0.87098 0.76723 0.95470 0.02136 0.11684 0.23135 1.17424 0.81392 0.75307 0.33775 0.89067 0.90976 0.84631 -0.03841 -0.12197 0.12265 1.17426 0.81396 0.76251 0.29356 0.85552 0.93733 0.83647 -0.01719 -0.06989 0.11250 1.17432 0.81388 0.76793 0.29271 0.87654 0.90364 0.83217 -0.01038 -0.00473 0.12356 1.17432 0.81394 0.76831 0.28723 0.87504 0.89824 0.84251 -0.05821 -0.00787 0.15202 1.17433 0.81405 0.75162 0.52435 0.89798 0.94146 0.80386 0.08428 0.20430 0.21191 1.17429 0.81410 0.74804 0.50669 0.89162 0.93434 0.82980 0.10142 0.18831 0.21670 1.17425 0.81413 0.74452 0.50288 0.89396 0.93897 0.83587 0.07155 0.18079 0.22502 1.17426 0.81413 0.74483 0.50824 0.89739 0.93612 0.83193 0.07581 0.18246 0.21545 1.17434 0.81419 0.75004 0.50318 0.90319 0.91500 0.81631 0.12744 0.05157 0.20951 1.17440 0.81414 0.75697 0.51472 0.90409 0.91501 0.79353 0.13002 -0.01355 0.22142 1.17435 0.81419 0.75121 0.50427 0.89880 0.91952 0.81255 0.10672 0.04920 0.21387 1.17438 0.81416 0.75426 0.50779 0.90680 0.91108 0.80373 0.14798 -0.01716 0.22642 0.52363 0.20884 0.49554 0.21152 0.49298 0.19636 0.52172 0.24015 0.51988 0.24412 0.51957 0.24379 0.51960 0.24733 0.52015 0.25340 0.52012 0.25322 0.52023 0.25417 0.52039 0.25425 -0.4620 0.3821 -0.0457 0.6012 -92.4315 -73.9350 -98.0127 0.9651 0.3780 -3.5559 -4.3051 14.1914 -9.8863 0.9651 0.3780 -3.5559 -6.9891 -1.2305 -8.8854 1.1506 -0.6888 32.0878 -1.8196 5.0422 -2.7335 7.1176 -3545.3527 -652.7684 -340.5241 -11.6842 -4.7080 14.0206 -5.7937 1.9255 -4.3171 -683.0660 -691.8814 -198.7199 -0.1101 -1.8546 11.3502 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 0 198.15919999999994 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373149 0.000000 1.472540 3.505994 0.000000 1.534533 1.486389 2.434964 0.000000 2.397817 2.583188 2.351029 1.530146 0.000000 1.447543 2.305321 2.451298 2.388354 3.317221 0.000000 2.343152 3.539993 1.427236 2.397827 1.418884 3.323476 0.000000 2.347373 1.409035 3.480926 2.372535 3.400629 1.421008 3.910024 0.000000 3.784896 3.375630 3.671605 2.667197 1.404221 4.590062 2.451370 4.393251 0.000000 2.564869 3.634133 3.141808 3.761711 4.546251 1.399413 4.240580 2.462118 5.829359 0.000000 3.719127 4.822612 2.544036 3.744876 2.465153 4.603288 1.410533 5.182623 2.863086 5.348003 0.000000 3.679195 2.555863 4.721407 3.753733 4.682611 2.458096 5.164629 1.408165 5.529183 2.872317 6.340549 0.000000 4.757098 4.691839 4.227893 3.911756 2.431630 5.583415 2.811712 5.548944 1.418615 6.677929 2.468221 6.634049 0.000000 4.722156 5.273882 3.786003 4.318062 2.809466 5.581440 2.421840 5.870200 2.457167 6.468804 1.415650 6.979254 1.416909 0.000000 3.810429 4.203348 4.468291 4.749213 5.566738 2.419220 5.414043 2.813651 6.725659 1.421772 6.472952 2.469962 7.603108 7.488364 0.000000 4.230690 3.786057 5.102886 4.740248 5.617433 2.798365 5.791884 2.423792 6.595370 2.462475 6.897081 1.420261 7.580656 7.707768 1.414537 0.000000 2.188150 2.130289 3.112089 1.106953 2.193007 3.195347 3.095359 3.167659 3.071905 4.529002 4.368920 4.502548 4.343859 4.853188 5.542671 5.525814 0.000000 3.315069 1.019808 4.288763 2.177865 2.871382 3.233877 4.036597 2.130516 3.234615 4.505814 5.172299 2.899255 4.557853 5.364608 4.908147 4.264286 2.688348 0.000000 2.075541 4.328480 1.026838 3.136256 3.109755 3.146968 2.100878 4.309582 4.374757 3.631194 2.925058 5.549140 4.824303 4.236754 5.033601 5.827472 3.545340 5.158227 0.000000 4.348968 3.358593 4.532848 2.974499 2.181865 5.047655 3.451088 4.569392 1.096833 6.366726 3.959785 5.604603 2.185048 3.450673 7.145641 6.819466 3.176109 2.942058 5.248671 0.000000 2.866947 4.476618 3.062596 4.294169 4.938172 2.172406 4.342378 3.454286 6.279183 1.094329 5.320272 3.966469 6.993114 6.580670 2.198124 3.459675 4.988832 5.394776 3.275441 6.940294 0.000000 4.238991 5.664801 2.849957 4.582322 3.460846 5.051990 2.187210 5.832550 3.957684 5.550589 1.094677 6.936516 3.461916 2.189811 6.697008 7.303110 5.209481 6.104752 2.977150 5.054423 5.322656 0.000000 4.534847 2.891644 5.602513 4.295341 5.174221 3.458187 5.860171 2.187884 5.799479 3.967706 6.997520 1.095423 6.937907 7.460756 3.462527 2.192435 4.958471 2.870488 6.471273 5.683660 5.061815 7.684017 0.000000 5.798559 5.483001 5.322149 4.833162 3.426342 6.583060 3.906612 6.416747 2.182861 7.698510 3.454810 7.424173 1.094955 2.179906 8.556999 8.433451 5.180912 5.184997 5.907141 2.515667 8.055762 4.360158 7.607886 0.000000 5.750517 6.350205 4.700484 5.412152 3.905292 6.581656 3.416360 6.904104 3.446563 7.377658 2.172458 7.963751 2.177083 1.095866 8.376903 8.634610 5.929137 6.405571 5.052353 4.351012 7.418338 2.513276 8.436427 2.502582 0.000000 4.728564 5.296959 5.231250 5.784526 6.547152 3.413557 6.253303 3.908623 7.722106 2.181166 7.217371 3.457554 8.522246 8.295346 1.095023 2.178372 6.565561 5.997180 5.686895 8.191248 2.529562 7.308655 4.361368 9.486368 9.124611 0.000000 5.325306 4.709386 6.176162 5.773842 6.626598 3.894132 6.829430 3.416987 7.524319 3.451696 7.885669 2.175475 8.490888 8.647767 2.176173 1.095799 6.542253 5.053800 6.901289 7.687042 4.362644 8.275993 2.513243 9.292802 9.544550 2.503009 0.000000 1.2978277 0.3595289 0.3223480 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6522 LenP2D= 22366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.69D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.024123657232 -665.068257497196 -0.044133839963 -665.204950397718 -0.136692900522 -664.876773298919 0.328177098799 -665.248966884931 -0.372193586012 -665.279813764862 -0.030846879931 -665.280627963931 -0.000814199070 -665.280642469319 -0.000014505388 -665.280645914852 -0.000003445533 -665.280631232263 0.000014682589 -665.280631382659 -0.000000150396 -665.280631508336 -0.000000125677 -665.280631734210 -0.000000225875 -665.280631745832 -0.000000011622 -665.280631746301 -0.000000000470 -665.280631746364 -0.000000000063 -665.280631746372 -0.000000000008 -665.280631746361 0.000000000012 -665.280631746 18 6.630356233208e+02 -3.602922710101e+03 1.246918048809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 498073600 MDV= 359283910 LenX= 359283910 LenY= 359250345 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81753017e-01 1.50324349e-01 -1.79837786e-02 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 7 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 0.052409469 0.044464418 -0.030869642 0.015109868 -0.017035968 -0.000678962 -0.044856788 -0.025171861 0.023502675 -0.042490906 0.002499726 -0.011742922 0.004417819 -0.003020374 -0.008954511 -0.000550979 -0.014160930 0.004001415 0.016310824 0.000778671 -0.003314031 -0.000575410 0.015307166 0.008204937 0.002084942 0.003249202 -0.001934791 -0.002091812 -0.008882475 -0.003103638 -0.014664093 -0.014602387 0.009028112 0.009670474 0.010809758 0.003211871 -0.017134617 0.003393604 0.007960602 -0.006790754 0.003911261 0.001715763 0.015503960 -0.000517313 0.007939472 0.011562315 -0.006176387 0.003632671 0.000098165 0.004614430 -0.009173952 -0.002671825 0.004944399 -0.004377603 0.006552749 -0.003884961 -0.003729566 0.000766210 0.007901021 -0.001662049 -0.001433593 -0.007126018 -0.002197552 -0.001052709 -0.007455771 0.002272662 0.000041817 0.006949685 0.002191089 -0.004762372 0.003228372 0.001566429 -0.004818850 -0.002022568 0.002757727 0.004213450 -0.003774248 0.001394254 0.005152646 0.001779547 0.002359540 0.052409469 0.013434153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.307240890686 -665.307258478632 -0.000017587945 -665.307258123280 0.000000355352 -665.307258676561 -0.000000553282 -665.307258720944 -0.000000044383 -665.307258725776 -0.000000004833 -665.307258726272 -0.000000000495 -665.307258726301 -0.000000000029 -665.307258726324 -0.000000000023 -665.307258726 9 6.619539256238e+02 -3.573758228067e+03 1.233042106833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 498073600 MDV= 359283910 LenX= 359283910 LenY= 359250345 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= 16653 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 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 -14.043664 -14.038882 -14.013610 -9.981148 -9.950401 -9.937432 -9.924954 -9.918299 -9.917483 -9.914573 -9.913665 -9.909215 -9.894724 -9.894328 -9.892801 -9.888426 -0.940801 -0.862464 -0.790090 -0.758720 -0.746028 -0.702518 -0.674438 -0.658635 -0.654088 -0.585499 -0.566348 -0.560471 -0.537254 -0.525203 -0.488280 -0.473569 -0.450598 -0.443527 -0.432970 -0.418063 -0.405914 -0.396883 -0.393189 -0.378534 -0.378121 -0.366766 -0.339784 -0.338026 -0.325582 -0.313607 -0.309663 -0.299714 -0.280463 -0.255330 -0.245308 -0.233227 -0.199402 -0.180280 -0.153792 -0.048478 -0.035910 -0.024700 -0.008787 0.049577 0.060779 0.069128 0.083729 0.095753 0.104303 0.112424 0.124256 0.128362 0.135433 0.143641 0.144788 0.147080 0.159185 0.163754 0.171864 0.196025 0.200895 0.210202 0.217613 0.222394 0.230191 0.239368 0.253140 0.260451 0.265323 0.277536 0.282655 0.293417 0.300920 0.309696 0.320425 0.323825 0.327948 0.340240 0.343887 0.345420 0.360139 0.370055 0.372118 0.379382 0.384576 0.390519 0.393775 0.399313 0.403924 0.410954 0.420041 0.425256 0.429541 0.433320 0.443703 0.446995 0.450407 0.472211 0.486375 0.490885 0.495875 0.509631 0.539726 0.553084 0.565524 0.576993 0.593212 0.616461 0.620863 0.628161 0.635685 0.641121 0.666272 0.669665 0.698809 0.705677 0.715818 0.722238 0.737928 0.764721 0.820687 0.837553 0.851951 0.898816 0.905469 0.912402 0.925378 0.929677 0.939653 0.966406 0.980120 0.989808 1.001301 1.013210 1.057257 1.067183 1.120214 1.137459 1.143188 1.158626 1.186213 1.206271 1.257227 1.287205 1.327651 1.437016 1.469483 1.504518 1.540080 1.606827 22.271992 22.334037 22.522532 22.551735 22.572091 22.595670 22.599450 22.658918 22.663595 22.670609 22.694339 22.778646 22.790063 31.524071 31.531497 31.549289 22.048680 22.047226 22.046234 15.959059 15.954212 15.954618 15.953506 15.954992 15.953001 15.956404 15.955320 15.956360 15.955482 15.955367 15.956795 15.956668 1.754336 1.850336 1.646084 1.579901 1.837779 1.613039 1.685221 1.673316 1.719285 1.641565 1.471052 1.457033 1.599879 1.574882 1.192485 1.286200 1.537327 1.430239 1.396445 1.425984 1.396043 1.363876 1.285263 1.380566 1.316486 1.496698 1.198831 1.127635 1.372226 1.332601 1.420642 1.396886 1.450257 1.317018 1.307152 1.175532 1.377744 1.638542 1.686655 1.402234 1.508651 1.532432 1.576778 1.701320 1.886424 1.347530 1.782837 1.630833 1.379649 1.515552 1.420637 1.425896 1.530145 1.283221 1.286768 1.264591 1.338069 1.312548 1.725084 1.714952 1.616663 1.564855 1.355236 1.180396 1.629285 1.311476 1.665426 1.252980 1.304122 1.617866 1.364513 1.368111 1.815537 1.588504 1.846293 1.749591 1.496625 1.683399 1.687204 1.400425 1.664556 1.667577 1.638587 1.790535 1.739387 1.959629 1.872490 1.666706 1.700035 1.982362 2.116806 2.047250 1.868197 1.848943 2.198679 2.234732 1.865143 1.953501 1.783123 2.056056 1.973021 1.774320 1.828582 2.128342 1.929749 1.832159 2.120672 3.277675 1.958207 2.022351 3.199477 2.104163 1.914120 2.162018 2.319699 2.652779 2.780092 2.262616 2.491393 2.342117 2.555988 2.656466 2.660028 2.798116 2.863356 2.898070 2.855408 2.920876 2.825266 2.908810 2.907143 3.008387 2.967780 2.979887 2.811104 2.636898 2.747111 2.715266 2.698073 2.933570 2.549167 2.616757 2.766159 2.702071 3.005548 2.898953 2.941136 4.259253 4.036690 3.909274 57.410008 57.408275 57.409365 57.405886 57.406323 57.406647 57.401743 57.395487 57.394828 57.393860 57.398200 57.383935 57.383487 80.057447 80.076252 80.074434 6.619539256238D+02 PT7743.200S 2017-09-20T19:20:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N 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 -0.144244 -0.398543 -0.421553 -0.326857 0.312019 0.300976 0.230352 0.254477 -0.408139 -0.405321 -0.381936 -0.380615 -0.264781 -0.210765 -0.244683 -0.229448 0.267535 0.292945 0.310663 0.238134 0.236003 0.236640 0.233065 0.226451 0.226662 0.225598 0.225364 0.00000 -9.93743 -9.92495 -9.91830 -9.91748 -9.91457 -9.91366 -9.90922 -9.89472 -9.89433 -9.89280 -9.88843 -0.94080 -0.86246 -0.79009 -0.75872 -0.74603 -0.70252 -0.67444 -0.65864 -0.65409 -0.58550 -0.56635 -0.56047 -0.53725 -0.52520 -0.48828 -0.47357 -0.45060 -0.44353 -0.43297 -0.41806 -0.40591 -0.39688 -0.39319 -0.37853 -0.37812 -0.36677 -0.33978 -0.33803 -0.32558 -0.31361 -0.30966 -0.29971 -0.28046 -0.25533 -0.24531 -0.23323 -0.19940 -0.18028 -0.15379 -0.04848 -0.03591 -0.02470 -0.00879 0.04958 0.06078 0.06913 0.08373 0.09575 0.10430 0.11242 0.12426 0.12836 0.13543 0.14364 0.14479 0.14708 0.15918 0.16375 0.17186 0.19602 0.20089 0.21020 0.21761 0.22239 0.23019 0.23937 0.25314 0.26045 0.26532 0.27754 0.28266 0.29342 0.30092 0.30970 0.32042 0.32382 0.32795 0.34024 0.34389 0.34542 0.36014 0.37006 0.37212 0.37938 0.38458 0.39052 0.39377 0.39931 0.40392 0.41095 0.42004 0.42526 0.42954 0.43332 0.44370 0.44700 0.45041 0.47221 0.48638 0.49088 0.49588 0.50963 0.53973 0.55308 0.56552 0.57699 0.59321 0.61646 0.62086 0.62816 0.63569 0.64112 0.66627 0.66966 0.69881 0.70568 0.71582 0.72224 0.73793 0.76472 0.82069 0.83755 0.85195 0.89882 0.90547 0.91240 0.92538 0.92968 0.93965 0.96641 0.98012 0.98981 1.00130 1.01321 1.05726 1.06718 1.12021 1.13746 1.14319 1.15863 1.18621 1.20627 1.25723 1.28721 1.32765 1.43702 1.46948 1.50452 1.54008 1.60683 22.27199 22.33404 22.52253 22.55173 22.57209 22.59567 22.59945 22.65892 22.66359 22.67061 22.69434 22.77865 22.79006 31.52407 31.53150 31.54929 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 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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 1 N 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 1.15956 0.83060 0.84591 0.82436 0.90025 0.89080 1.15783 0.10289 0.13601 0.37255 1.15915 0.83113 0.81778 0.76109 0.96900 0.97504 1.16047 0.19804 0.17459 0.38028 1.15941 0.83079 0.84082 0.80656 0.95009 0.96018 1.10489 0.18507 0.16886 0.38174 1.17444 0.81396 0.73835 0.64316 0.84423 0.75849 0.94990 0.03266 0.09999 0.21257 1.17433 0.81390 0.75450 0.37388 0.87898 0.90743 0.82630 -0.00032 -0.11402 0.09492 1.17434 0.81396 0.76333 0.31813 0.84034 0.92783 0.82539 0.00977 -0.09171 0.10422 1.17440 0.81391 0.76614 0.37436 0.85054 0.89610 0.82971 -0.00542 0.00121 0.12571 1.17436 0.81399 0.76560 0.32182 0.86499 0.89115 0.83164 -0.01495 -0.01779 0.11878 1.17438 0.81408 0.75024 0.55129 0.87571 0.93124 0.80817 0.09006 0.20084 0.19808 1.17435 0.81412 0.75000 0.53297 0.86886 0.93537 0.82053 0.09801 0.18273 0.19765 1.17434 0.81413 0.74779 0.53485 0.87901 0.93574 0.81279 0.08575 0.17542 0.20308 1.17431 0.81418 0.74398 0.52644 0.86829 0.93007 0.83714 0.08875 0.16817 0.21444 1.17439 0.81420 0.75265 0.51985 0.88616 0.91185 0.81112 0.13385 0.04703 0.19472 1.17443 0.81417 0.75702 0.52969 0.88930 0.90743 0.79984 0.13993 -0.01866 0.21427 1.17439 0.81422 0.75072 0.51776 0.88128 0.91470 0.81473 0.12523 0.04043 0.21023 1.17442 0.81420 0.75442 0.51968 0.88714 0.90728 0.80662 0.15094 -0.02215 0.22497 0.51706 0.22190 0.49577 0.21442 0.49709 0.20331 0.51571 0.25175 0.51403 0.24939 0.51339 0.24018 0.51466 0.25906 0.51556 0.25674 0.51562 0.25691 0.51614 0.26328 0.51637 0.26464 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 N 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 -0.220751 -0.426559 -0.388398 -0.267755 0.290093 0.314395 0.173343 0.250419 -0.394083 -0.374604 -0.362896 -0.365767 -0.245828 -0.207421 -0.243708 -0.217516 0.261039 0.289810 0.299598 0.232534 0.236585 0.246433 0.226284 0.227704 0.227474 0.220582 0.218996 0.00000 -9.95504632e-01 2.77416663e-01 -7.71333422e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5303 0.7051 -0.0196 2.6268 -89.0662 -77.5140 -96.4557 0.6063 2.2721 1.6244 -1.3876 10.1646 -8.7771 0.6063 2.2721 1.6244 -25.1523 1.2985 -7.6357 -9.6701 -2.3518 39.6872 -10.5043 -3.1688 -2.9856 5.0433 -3464.6990 -705.4263 -429.9106 -22.9347 -14.1965 4.1941 37.6619 1.4231 14.5559 -664.9553 -670.4254 -207.9153 2.8399 10.5614 9.4858 0 -665.3072587 6.28E-9 2.941E-5 -1.0316234,7.5571636,-6.5255402,0.4507778,1.6892148,1.2077007 C01 [X(C13H11N3)] -0.9955046 0.2774167 -0.0077133 @ -0.000014612 -0.000055848 -0.000016193 -0.000015771 0.000073287 -0.000004755 0.000012189 -0.000008060 -0.000023574 -0.000146908 -0.000019282 -0.000011589 0.000027544 0.000028600 -0.000030220 -0.000016407 0.000054195 0.000006717 0.000023957 -0.000021112 0.000003622 0.000072764 -0.000102460 0.000046029 0.000015458 0.000007319 0.000012930 0.000040665 -0.000025486 0.000012564 -0.000016122 -0.000000338 0.000009074 0.000013154 0.000021807 0.000002595 -0.000013083 -0.000008536 0.000029119 -0.000003876 0.000007253 -0.000012798 -0.000020361 -0.000022122 -0.000033023 0.000000616 0.000020268 0.000008838 0.000024103 0.000025606 0.000017380 -0.000008085 0.000030919 0.000008500 0.000023591 0.000031718 -0.000015477 -0.000004786 0.000002275 0.000007759 -0.000000126 -0.000001785 -0.000016587 0.000004333 -0.000006500 -0.000005999 -0.000006418 0.000000298 0.000002938 0.000000429 -0.000002172 0.000010103 0.000002205 -0.000012781 0.000005279 0.000003389 -0.000008929 -0.000011097 0.000002159 -0.000008136 -0.000002139 198.15919999999994 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000176544 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6476.inp" -scrdir="/scratch/" chk=000176544-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 000176544 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 14 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 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 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 2 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 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| 0.000125 0.000045 0.014491 0.004074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.717294e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.4549029929 182 428 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 198.15919999999994 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373149 0.000000 1.472540 3.505994 0.000000 1.534534 1.486388 2.434965 0.000000 2.397817 2.583187 2.351029 1.530145 0.000000 1.447542 2.305321 2.451297 2.388354 3.317220 0.000000 2.343153 3.539993 1.427237 2.397827 1.418883 3.323476 0.000000 2.347373 1.409035 3.480926 2.372535 3.400629 1.421008 3.910024 0.000000 3.784897 3.375630 3.671606 2.667197 1.404222 4.590062 2.451370 4.393251 0.000000 2.564869 3.634133 3.141808 3.761712 4.546251 1.399414 4.240581 2.462118 5.829360 0.000000 3.719127 4.822612 2.544037 3.744876 2.465153 4.603288 1.410533 5.182623 2.863086 5.348004 0.000000 3.679195 2.555863 4.721407 3.753733 4.682611 2.458097 5.164629 1.408165 5.529183 2.872318 6.340550 0.000000 4.757099 4.691838 4.227893 3.911756 2.431630 5.583415 2.811711 5.548944 1.418615 6.677929 2.468221 6.634049 0.000000 4.722156 5.273881 3.786003 4.318062 2.809467 5.581439 2.421840 5.870200 2.457168 6.468804 1.415650 6.979254 1.416909 0.000000 3.810429 4.203348 4.468291 4.749213 5.566738 2.419220 5.414043 2.813652 6.725659 1.421772 6.472952 2.469962 7.603108 7.488364 0.000000 4.230691 3.786057 5.102886 4.740249 5.617433 2.798365 5.791885 2.423792 6.595370 2.462475 6.897081 1.420261 7.580655 7.707768 1.414537 0.000000 2.188150 2.130288 3.112089 1.106953 2.193007 3.195346 3.095359 3.167658 3.071906 4.529002 4.368920 4.502547 4.343859 4.853189 5.542671 5.525813 0.000000 3.315069 1.019808 4.288763 2.177865 2.871382 3.233877 4.036597 2.130515 3.234615 4.505814 5.172299 2.899254 4.557853 5.364608 4.908147 4.264286 2.688348 0.000000 2.075540 4.328479 1.026837 3.136256 3.109754 3.146967 2.100878 4.309582 4.374757 3.631194 2.925057 5.549140 4.824303 4.236753 5.033601 5.827472 3.545339 5.158226 0.000000 4.348969 3.358594 4.532849 2.974499 2.181866 5.047655 3.451088 4.569392 1.096832 6.366727 3.959785 5.604603 2.185047 3.450673 7.145642 6.819466 3.176110 2.942059 5.248671 0.000000 2.866946 4.476618 3.062596 4.294169 4.938172 2.172406 4.342378 3.454286 6.279183 1.094329 5.320272 3.966469 6.993114 6.580670 2.198124 3.459675 4.988831 5.394775 3.275442 6.940294 0.000000 4.238992 5.664800 2.849957 4.582322 3.460846 5.051990 2.187210 5.832551 3.957684 5.550589 1.094677 6.936516 3.461916 2.189811 6.697009 7.303110 5.209481 6.104751 2.977150 5.054424 5.322657 0.000000 4.534847 2.891644 5.602513 4.295341 5.174221 3.458188 5.860171 2.187884 5.799480 3.967706 6.997520 1.095423 6.937907 7.460756 3.462527 2.192435 4.958471 2.870488 6.471273 5.683660 5.061815 7.684017 0.000000 5.798560 5.483001 5.322149 4.833162 3.426342 6.583059 3.906611 6.416747 2.182861 7.698510 3.454811 7.424172 1.094955 2.179906 8.556999 8.433451 5.180912 5.184996 5.907141 2.515667 8.055761 4.360158 7.607886 0.000000 5.750518 6.350205 4.700484 5.412152 3.905293 6.581656 3.416359 6.904104 3.446563 7.377659 2.172458 7.963751 2.177084 1.095866 8.376903 8.634610 5.929137 6.405571 5.052353 4.351013 7.418338 2.513276 8.436427 2.502582 0.000000 4.728563 5.296958 5.231250 5.784526 6.547151 3.413558 6.253303 3.908623 7.722107 2.181166 7.217371 3.457554 8.522246 8.295346 1.095023 2.178372 6.565561 5.997180 5.686895 8.191248 2.529562 7.308655 4.361368 9.486368 9.124610 0.000000 5.325306 4.709386 6.176162 5.773842 6.626599 3.894133 6.829430 3.416988 7.524320 3.451696 7.885670 2.175475 8.490888 8.647767 2.176173 1.095800 6.542253 5.053800 6.901289 7.687043 4.362645 8.275993 2.513243 9.292802 9.544550 2.503010 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:13,14,16,15,9,11,12,10,5,7,8,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s4;s1;s3s5;s2s6;s5;s6;s7;s8;s9;s11s13;s10;s12s15;s4;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2978275 0.3595289 0.3223479 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= 7021 NPrTT= 36415 LenC2= 6522 LenP2D= 22366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.69D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.091720598432 -665.131968658792 -0.040248060360 -665.243440211929 -0.111471553137 -664.956086961460 0.287353250468 -665.279606747147 -0.323519785686 -665.306820384709 -0.027213637562 -665.307289673287 -0.000469288579 -665.307304859311 -0.000015186024 -665.307306389653 -0.000001530342 -665.307301464927 0.000004924726 -665.307301856145 -0.000000391218 -665.307301792075 0.000000064070 -665.307302086666 -0.000000294591 -665.307302095697 -0.000000009031 -665.307302096179 -0.000000000482 -665.307302096226 -0.000000000048 -665.307302096246 -0.000000000020 -665.307302096253 -0.000000000007 -665.307302096 18 6.619537220854e+02 -3.573757825958e+03 1.233041898784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 4.22D+02 9.27D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 8.07D+01 1.25D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 6.83D-01 7.31D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 2.29D-04 1.09D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 5.96D-08 2.15D-05. 8 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 5.81D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.51D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.233 10.371 157.386 4.967 -0.560 95.624 362.649 35.065 361.065 14.836 -2.331 180.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.500S 2017-09-20T19:26:41.000+02:00 -14.04367 -14.03888 -14.01362 -9.98116 -9.95041 -9.93744 -9.92496 -9.91830 -9.91749 -9.91458 -9.91367 -9.90922 -9.89472 -9.89433 -9.89280 -9.88843 -0.94080 -0.86247 -0.79009 -0.75872 -0.74603 -0.70252 -0.67444 -0.65864 -0.65409 -0.58550 -0.56635 -0.56047 -0.53725 -0.52520 -0.48828 -0.47357 -0.45060 -0.44353 -0.43297 -0.41806 -0.40592 -0.39688 -0.39319 -0.37853 -0.37812 -0.36677 -0.33979 -0.33803 -0.32558 -0.31361 -0.30966 -0.29971 -0.28046 -0.25533 -0.24531 -0.23323 -0.19940 -0.18028 -0.15379 -0.04848 -0.03591 -0.02470 -0.00879 0.04957 0.06077 0.06913 0.08373 0.09575 0.10429 0.11242 0.12426 0.12836 0.13544 0.14364 0.14479 0.14708 0.15919 0.16375 0.17185 0.19603 0.20089 0.21020 0.21761 0.22238 0.23018 0.23936 0.25313 0.26046 0.26531 0.27753 0.28266 0.29340 0.30092 0.30969 0.32040 0.32381 0.32796 0.34024 0.34387 0.34542 0.36014 0.37006 0.37212 0.37936 0.38456 0.39051 0.39375 0.39929 0.40393 0.41094 0.42005 0.42526 0.42952 0.43332 0.44370 0.44699 0.45039 0.47220 0.48639 0.49089 0.49588 0.50963 0.53974 0.55308 0.56552 0.57699 0.59321 0.61646 0.62085 0.62815 0.63568 0.64111 0.66623 0.66967 0.69881 0.70567 0.71581 0.72227 0.73791 0.76472 0.82067 0.83755 0.85197 0.89882 0.90546 0.91240 0.92538 0.92967 0.93965 0.96641 0.98010 0.98979 1.00128 1.01319 1.05727 1.06717 1.12019 1.13745 1.14319 1.15860 1.18622 1.20627 1.25722 1.28721 1.32765 1.43702 1.46948 1.50453 1.54008 1.60681 22.27199 22.33403 22.52253 22.55173 22.57209 22.59567 22.59945 22.65892 22.66359 22.67061 22.69434 22.77864 22.79006 31.52407 31.53149 31.54929 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 N 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 -0.220708 -0.426535 -0.388380 -0.267978 0.290160 0.314495 0.173357 0.250378 -0.394073 -0.374688 -0.362922 -0.365760 -0.245837 -0.207417 -0.243707 -0.217512 0.261093 0.289820 0.299596 0.232520 0.236604 0.246442 0.226287 0.227704 0.227464 0.220588 0.219009 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 N N N C C C C C C C C C C C C C -0.220708 -0.136716 -0.088784 -0.006885 0.290160 0.314495 0.173357 0.250378 -0.161553 -0.138083 -0.116479 -0.139473 -0.018133 0.020048 -0.023120 0.001497 0.00000 9.94835241e-01 2.79670199e-01 -1.40119588e-02 2.13233134e+02 1.03707800e+01 1.57385881e+02 4.96716803e+00 -5.60205102e-01 9.56235353e+01 -0.0008 -0.0007 -0.0005 5.0454 9.4296 15.5586 32.5482 79.7004 133.2719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4899 79.6966 133.2698 170.1398 222.2610 265.9417 292.7109 327.0139 365.8508 408.1400 426.8487 470.3715 494.8737 539.3367 546.6294 558.8387 573.2737 594.4714 619.7362 675.8785 684.8347 727.0838 738.2109 748.1047 760.1765 766.9046 834.4862 836.4095 852.1146 868.3838 882.3407 909.2851 934.2174 953.7340 972.9536 975.3466 1007.5901 1015.7324 1022.6201 1048.2901 1097.9705 1110.2630 1163.7387 1165.5037 1168.8640 1183.0376 1226.9411 1255.6597 1262.8848 1275.8734 1282.8710 1317.0945 1347.8704 1360.3964 1402.8746 1424.4137 1449.6049 1458.8684 1469.6866 1484.8523 1598.6805 1613.1342 1616.8469 1626.0870 2974.2744 3120.8170 3127.6542 3133.8883 3141.2885 3152.9868 3153.9315 3167.2613 3169.4191 3469.1414 3569.4035 4.9064 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