Gaussian 09 GINC-KIMIK2020 CBGUSER 000078576 EM64L-G09RevD.01 13-Jun-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 174.13779999999997 0 1 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24900.inp" -scrdir="/scratch/" chk=000078576.chk nprocshared=4 mem=7GB #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 000078576 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 4 6 19 5 6 20 6 7 8 9 7 15 16 17 18 10 12 11 13 14 21 14 22 23 24 25 26 27 28 29 1.3991 1.3629 1.0154 1.4311 1.3628 1.0124 1.3117 1.4944 1.4026 1.4026 1.534 1.0938 1.0939 1.0951 1.0952 1.3948 1.4943 1.3948 1.4943 1.3947 1.0868 1.395 1.0868 1.095 1.0951 1.0955 1.0952 1.0948 1.0956 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 6 5 5 6 6 1 1 8 2 2 2 7 7 15 1 1 2 3 3 3 5 5 17 4 4 10 4 4 11 8 8 14 9 9 14 8 8 8 23 23 24 9 9 9 26 26 27 10 10 11 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 19 19 6 20 20 7 8 9 9 7 15 16 15 16 16 2 3 3 5 17 18 17 18 18 10 12 12 11 13 13 14 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 127.1155 114.3026 118.5819 110.546 123.7155 125.7381 104.3469 120.5347 120.5317 118.9336 101.2044 111.5145 111.4757 111.5606 111.5388 109.3782 117.1229 126.7907 116.0863 107.8159 109.4337 109.4036 110.9773 110.9745 108.2182 120.5344 120.6862 118.7794 120.5238 120.6866 118.7896 120.0003 120.9769 119.0228 120.0036 120.9715 119.0249 110.4184 110.6606 111.8186 109.3256 107.4711 107.0218 110.6689 110.4224 111.8127 109.3243 107.0135 107.4737 120.0044 120.0013 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 4 4 19 19 6 6 6 20 20 20 5 5 20 20 7 7 6 6 6 1 1 9 9 1 1 8 8 2 2 2 15 15 15 16 16 16 4 4 12 12 4 4 4 10 10 10 4 4 13 13 4 4 4 11 11 11 8 8 21 21 9 9 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 9 8 9 2 3 2 3 7 15 16 7 15 16 1 3 1 3 1 2 5 17 18 10 12 10 12 11 13 11 13 3 17 18 3 17 18 3 17 18 14 21 14 21 23 24 25 23 24 25 14 22 14 22 26 27 28 26 27 28 11 29 11 29 10 29 10 29 90.0786 -89.8817 -89.8313 90.2084 179.8548 -0.0801 -0.2388 179.8264 -0.1754 -118.9111 118.5177 -179.9772 61.2872 -61.284 -179.8645 0.0774 -0.0676 179.8743 -179.9971 0.0675 -0.1757 -120.9817 120.6094 -179.9454 0.0445 0.0156 -179.9945 179.9454 -0.0416 -0.0156 179.9974 0.2108 120.0454 -119.5854 118.9132 -121.2522 -0.883 -118.4368 1.3978 121.767 -0.0071 179.9234 -179.9971 -0.0666 -66.0018 55.1808 174.3874 113.9882 -124.8292 -5.6226 0.0071 -179.9358 179.9943 0.0514 -55.1343 66.0549 -174.3321 124.8785 -113.9323 5.6806 -0.0017 179.9697 -179.9336 0.0379 0.0017 -179.9697 179.9458 -0.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6159 LenP2D= 20969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.60D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00268 0.00487 0.00642 0.00808 0.01268 0.01571 0.01697 0.01803 0.01950 0.02088 0.02154 0.02157 0.02162 0.02173 0.02222 0.02466 0.03303 0.04464 0.04639 0.05347 0.06141 0.06826 0.07141 0.07248 0.07315 0.08356 0.08779 0.11098 0.11459 0.12615 0.14410 0.15637 0.15905 0.15985 0.15994 0.15999 0.16013 0.16031 0.16210 0.16311 0.18881 0.21849 0.22044 0.22653 0.23658 0.24163 0.25027 0.25239 0.25703 0.28412 0.30732 0.32941 0.33077 0.34123 0.34152 0.34194 0.34219 0.34236 0.34253 0.34313 0.34366 0.34387 0.34660 0.35181 0.35193 0.35270 0.38112 0.40655 0.40963 0.42818 0.44017 0.44779 0.45736 0.45859 0.46554 0.46679 0.50252 0.51009 0.57187 0.61479 RFO step: Lambda=-1.79852066D-07. 1 2 3 0.00130353 0.00000137 0.00000000 0.00000512 0.00000509 0.00000509 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.71045 2.63881 1.93175 2.80931 2.68594 1.93216 2.48907 2.83126 2.70090 2.69571 2.98667 2.08674 2.09353 2.08976 2.08901 2.67151 2.87244 2.67801 2.85915 2.66777 2.07217 2.66552 2.07217 2.09106 2.09830 2.08400 2.09162 2.09041 2.08501 2.07028 2.20659 2.01568 1.99039 1.87997 2.08672 2.09243 1.85596 2.05105 2.11721 2.11338 1.77739 1.94276 1.94257 1.95553 1.95338 1.89158 2.02908 2.21834 2.03507 1.87052 1.92338 1.90121 1.95510 1.93737 1.87612 2.07532 2.10727 2.10053 2.06017 2.12774 2.09513 2.10827 2.07891 2.09588 2.12239 2.06899 2.09165 1.94548 1.96491 1.93064 1.87343 1.88305 1.86218 1.93986 1.92182 1.93666 1.86086 1.89348 1.90931 2.08636 2.09842 2.09839 2.20793 -0.99269 -0.51293 2.56964 3.09644 -0.08706 -0.46071 2.63899 -0.09845 -2.18521 1.98573 -2.56798 1.62844 -0.48381 -3.08280 0.09616 -0.61587 2.56310 -3.14079 -0.04122 -0.02702 -2.15858 2.07037 3.09455 -0.05938 0.01184 3.14110 -3.11143 0.01147 -0.03096 3.09193 0.07750 2.18912 -1.99667 2.15522 -2.01634 0.08106 -1.99900 0.11262 2.21001 0.01372 3.13800 -3.11559 0.00869 -0.93289 1.17354 -3.02804 2.19619 -1.98056 0.10104 0.02555 -3.13465 -3.09771 0.02528 -0.79410 1.26395 -2.90274 2.32843 -1.89670 0.21979 -0.01923 3.12953 3.13984 0.00542 -0.00092 3.13351 -3.12367 0.01075 0.00004 0.00011 0.00001 -0.00009 -0.00002 -0.00004 -0.00006 -0.00013 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00002 0.00002 0.00006 0.00007 0.00001 -0.00004 -0.00026 0.00001 -0.00003 0.00009 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00012 -0.00020 -0.00008 -0.00009 -0.00023 -0.00018 0.00007 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00013 0.00005 -0.00005 -0.00005 -0.00008 -0.00001 0.00006 -0.00005 -0.00003 0.00008 -0.00005 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00005 -0.00008 -0.00005 0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00026 0.00027 0.00140 0.00141 -0.00062 -0.00052 -0.00177 -0.00167 -0.00012 -0.00015 -0.00021 0.00071 0.00068 0.00063 0.00012 0.00003 -0.00075 -0.00084 -0.00001 0.00009 -0.00017 -0.00019 -0.00020 0.00003 -0.00007 0.00003 -0.00008 -0.00007 -0.00010 -0.00006 -0.00010 0.00018 0.00032 0.00014 0.00018 0.00032 0.00014 0.00025 0.00039 0.00022 0.00000 0.00001 0.00011 0.00012 0.00020 0.00032 0.00027 0.00010 0.00021 0.00016 0.00006 0.00002 0.00009 0.00005 0.00035 0.00037 0.00035 0.00032 0.00033 0.00032 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00018 0.00010 -0.00001 -0.00014 0.00010 -0.00010 -0.00012 -0.00058 -0.00004 -0.00007 0.00026 0.00001 0.00001 0.00004 0.00003 -0.00004 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00005 0.00008 0.00000 -0.00064 0.00026 0.00006 -0.00006 -0.00015 -0.00019 0.00013 0.00023 -0.00023 0.00000 -0.00008 -0.00002 0.00012 -0.00016 -0.00002 0.00014 -0.00011 0.00016 -0.00005 0.00001 0.00007 0.00034 -0.00018 -0.00016 -0.00007 -0.00002 0.00001 0.00000 0.00008 -0.00010 0.00002 0.00000 0.00005 -0.00005 -0.00009 0.00007 0.00002 0.00003 -0.00011 0.00000 0.00007 -0.00001 0.00002 0.00006 -0.00017 -0.00002 0.00025 0.00000 -0.00012 0.00004 -0.00008 0.00004 -0.00214 -0.00218 -0.00131 -0.00135 0.00169 0.00158 0.00091 0.00081 -0.00045 -0.00021 -0.00046 0.00012 0.00036 0.00010 0.00028 0.00037 -0.00027 -0.00018 0.00003 -0.00008 -0.00023 -0.00006 -0.00022 0.00012 0.00002 0.00016 0.00007 0.00000 0.00009 -0.00003 0.00006 0.00042 0.00041 0.00009 0.00028 0.00026 -0.00005 0.00034 0.00032 0.00000 -0.00015 -0.00012 -0.00006 -0.00003 0.00044 0.00048 0.00043 0.00034 0.00038 0.00033 -0.00012 -0.00007 -0.00021 -0.00016 -0.00031 -0.00006 -0.00033 -0.00021 0.00003 -0.00024 0.00001 0.00010 -0.00002 0.00007 0.00013 0.00004 0.00009 -0.00001 0.00025 0.00008 0.00001 -0.00008 0.00018 -0.00009 -0.00016 -0.00085 -0.00003 -0.00010 0.00035 -0.00002 0.00000 0.00005 0.00005 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 -0.00006 0.00007 0.00000 -0.00075 0.00007 -0.00002 -0.00016 -0.00041 -0.00041 0.00020 0.00024 -0.00027 0.00002 -0.00009 -0.00003 0.00008 -0.00012 -0.00008 0.00021 -0.00014 0.00018 -0.00004 0.00002 0.00020 0.00039 -0.00023 -0.00021 -0.00015 -0.00003 0.00008 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 0.00008 -0.00007 -0.00008 0.00007 0.00001 0.00007 -0.00008 0.00000 0.00012 -0.00008 -0.00003 0.00009 -0.00011 -0.00004 0.00022 -0.00001 -0.00015 0.00004 -0.00010 0.00006 -0.00188 -0.00192 0.00009 0.00006 0.00107 0.00107 -0.00086 -0.00086 -0.00057 -0.00036 -0.00067 0.00083 0.00104 0.00073 0.00040 0.00039 -0.00101 -0.00101 0.00002 0.00002 -0.00040 -0.00024 -0.00042 0.00015 -0.00005 0.00020 -0.00001 -0.00007 -0.00001 -0.00009 -0.00004 0.00060 0.00072 0.00023 0.00046 0.00058 0.00009 0.00059 0.00071 0.00022 -0.00015 -0.00011 0.00005 0.00009 0.00065 0.00080 0.00071 0.00044 0.00059 0.00050 -0.00006 -0.00005 -0.00011 -0.00011 0.00005 0.00031 0.00002 0.00011 0.00037 0.00008 0.00001 0.00012 -0.00003 0.00008 0.00010 -0.00002 0.00010 -0.00002 2.71070 2.63889 1.93176 2.80923 2.68612 1.93207 2.48891 2.83041 2.70087 2.69561 2.98703 2.08672 2.09354 2.08981 2.08906 2.67146 2.87243 2.67799 2.85915 2.66777 2.07217 2.66549 2.07215 2.09105 2.09829 2.08402 2.09154 2.09034 2.08508 2.07027 2.20584 2.01574 1.99038 1.87982 2.08631 2.09202 1.85616 2.05129 2.11695 2.11340 1.77731 1.94273 1.94265 1.95540 1.95331 1.89179 2.02894 2.21851 2.03503 1.87053 1.92358 1.90160 1.95486 1.93716 1.87598 2.07529 2.10735 2.10048 2.06022 2.12772 2.09510 2.10826 2.07899 2.09581 2.12232 2.06906 2.09166 1.94556 1.96483 1.93064 1.87354 1.88297 1.86215 1.93995 1.92170 1.93663 1.86108 1.89347 1.90916 2.08640 2.09832 2.09844 2.20605 -0.99460 -0.51284 2.56970 3.09751 -0.08599 -0.46156 2.63813 -0.09902 -2.18557 1.98506 -2.56716 1.62947 -0.48308 -3.08241 0.09655 -0.61687 2.56209 -3.14077 -0.04121 -0.02742 -2.15882 2.06995 3.09470 -0.05943 0.01204 3.14109 -3.11150 0.01146 -0.03106 3.09190 0.07810 2.18985 -1.99643 2.15568 -2.01576 0.08115 -1.99841 0.11333 2.21024 0.01357 3.13788 -3.11553 0.00878 -0.93224 1.17434 -3.02733 2.19663 -1.97997 0.10154 0.02549 -3.13470 -3.09783 0.02517 -0.79406 1.26426 -2.90272 2.32853 -1.89634 0.21987 -0.01923 3.12965 3.13981 0.00550 -0.00082 3.13349 -3.12358 0.01073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000023 0.004714 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.232612e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 4 6 19 5 6 20 6 7 8 9 7 15 16 17 18 10 12 11 13 14 21 14 22 23 24 25 26 27 28 29 1.4343 1.3964 1.0222 1.4866 1.4213 1.0225 1.3172 1.4982 1.4293 1.4265 1.5805 1.1043 1.1079 1.1059 1.1055 1.4137 1.52 1.4171 1.513 1.4117 1.0965 1.4105 1.0965 1.1065 1.1104 1.1028 1.1068 1.1062 1.1033 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 6 5 5 6 6 1 1 8 2 2 2 7 7 15 1 1 2 3 3 3 5 5 17 4 4 10 4 4 11 8 8 14 9 9 14 8 8 8 23 23 24 9 9 9 26 26 27 10 10 11 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 6 19 19 6 20 20 7 8 9 9 7 15 16 15 16 16 2 3 3 5 17 18 17 18 18 10 12 12 11 13 13 14 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 126.4284 115.4899 114.0411 107.7146 119.5604 119.8874 106.3389 117.5166 121.3075 121.0876 101.8372 111.3118 111.301 112.0435 111.9207 108.3794 116.2577 127.1014 116.6007 107.1727 110.2014 108.9311 112.0187 111.0032 107.494 118.907 120.7378 120.3514 118.0388 121.9105 120.042 120.7947 119.1126 120.0852 121.6043 118.5442 119.843 111.468 112.5809 110.6176 107.3394 107.8909 106.6952 111.1458 110.1119 110.9627 106.6193 108.4881 109.3955 119.5396 120.2304 120.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 4 4 19 19 6 6 6 20 20 20 5 5 20 20 7 7 6 6 6 1 1 9 9 1 1 8 8 2 2 2 15 15 15 16 16 16 4 4 12 12 4 4 4 10 10 10 4 4 13 13 4 4 4 11 11 11 8 8 21 21 9 9 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 8 9 8 9 2 3 2 3 7 15 16 7 15 16 1 3 1 3 1 2 5 17 18 10 12 10 12 11 13 11 13 3 17 18 3 17 18 3 17 18 14 21 14 21 23 24 25 23 24 25 14 22 14 22 26 27 28 26 27 28 11 29 11 29 10 29 10 126.505 -56.8767 -29.3887 147.2296 177.4127 -4.9879 -26.3966 151.2028 -5.6407 -125.2035 113.7737 -147.1347 93.3025 -27.7203 -176.6317 5.5096 -35.2866 146.8546 -179.9541 -2.3619 -1.5481 -123.6775 118.6234 177.3047 -3.4021 0.6785 179.9718 -178.2718 0.657 -1.7741 177.1547 4.4406 125.4276 -114.4005 123.4852 -115.5278 4.6441 -114.5344 6.4526 126.6245 0.7861 179.794 -178.5099 0.4979 -53.4505 67.239 -173.4938 125.8325 -113.478 5.7892 1.4637 -179.6021 -177.4859 1.4483 -45.4988 72.4192 -166.315 133.409 -108.6729 12.5928 -1.102 179.3087 179.8998 0.3104 -0.0526 179.5368 -178.9732 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13779999999997 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325601 0.000000 2.391521 2.269328 0.000000 1.399127 3.663736 2.993459 0.000000 3.563784 1.431077 2.447210 4.769680 0.000000 1.362924 1.362815 1.311680 2.473147 2.296561 0.000000 3.562128 2.292184 1.494361 4.419882 1.533958 2.219240 0.000000 2.432856 4.525410 3.685125 1.402576 5.554573 3.354608 5.098542 0.000000 2.432848 4.522962 3.683433 1.402608 5.550452 3.353246 5.096348 2.416202 0.000000 3.708833 5.861101 4.763545 2.429142 6.837555 4.624052 6.220834 1.394850 2.789935 0.000000 3.708749 5.859161 4.762175 2.429040 6.834165 4.623001 6.218989 2.789726 1.394850 2.416002 0.000000 2.877120 4.442610 3.910027 2.517802 5.392458 3.526357 5.084850 1.494297 3.794734 2.487061 4.283803 0.000000 2.877090 4.437388 3.906653 2.517821 5.383575 3.523623 5.080216 3.794716 1.494280 4.283996 2.487177 5.035605 0.000000 4.203924 6.424719 5.219180 2.804797 7.394430 5.142046 6.711062 2.415833 2.416114 1.394710 1.394988 3.774042 3.774403 0.000000 4.234328 2.095854 3.191486 5.453526 1.093833 3.042725 2.186938 6.049278 6.390936 7.365403 7.648433 5.619999 6.359408 8.074676 0.000000 4.230573 2.095401 3.187985 5.448083 1.093858 3.039795 2.186686 6.390123 6.037982 7.646018 7.354245 6.365113 5.602976 8.067626 1.785216 0.000000 4.246930 3.051511 2.126370 5.000574 2.180634 2.966709 1.095142 5.802430 5.418881 6.818555 6.495271 5.982242 5.178499 7.124069 2.929061 2.327744 0.000000 4.244193 3.048285 2.126064 4.999453 2.180673 2.964026 1.095241 5.419934 5.800591 6.497093 6.817803 5.180764 5.978401 7.124924 2.328028 2.931621 1.774505 0.000000 1.015442 2.490842 3.272811 2.039142 3.894876 2.052537 4.243251 2.950991 2.953471 4.208677 4.210347 3.233744 3.238462 4.714002 4.477526 4.475688 4.950779 4.946306 0.000000 2.605057 1.012412 3.225663 4.003927 2.163648 2.119904 3.279761 4.870256 4.867139 6.230687 6.228205 4.727317 4.720614 6.808547 2.579428 2.578849 3.993009 3.990003 2.350911 0.000000 4.594622 6.643409 5.527850 3.419157 7.573189 5.445830 6.928724 2.164965 3.876583 1.086762 3.394178 2.700193 5.370498 2.144061 7.993600 8.451379 7.582828 7.065183 5.053002 7.007269 0.000000 4.594552 6.640462 5.525891 3.419064 7.567882 5.444343 6.925932 3.876379 2.164912 3.394151 1.086767 5.370309 2.700304 2.144336 8.451419 7.979674 7.062401 7.581752 5.055480 7.003418 4.279504 0.000000 2.935727 4.012795 3.275031 2.867049 4.726022 3.135964 4.296132 2.138573 4.169864 3.171618 4.782446 1.094955 5.282512 4.382588 4.870993 5.757579 5.231995 4.237157 3.474396 4.465285 3.395267 5.850107 0.000000 2.796362 4.205666 4.259204 2.799133 5.299944 3.557841 5.308829 2.141739 4.126652 3.238757 4.788542 1.095141 5.208660 4.433953 5.457020 6.238828 6.263858 5.484058 2.803033 4.260195 3.503260 5.857393 1.786597 0.000000 3.956456 5.502802 4.875197 3.432338 6.393764 4.600679 6.022403 2.156373 4.571261 2.583512 4.787388 1.095516 5.921094 3.975904 6.540254 7.396294 6.919867 5.995579 4.268730 5.772494 2.331110 5.848795 1.766167 1.761222 0.000000 2.795829 4.199224 4.255342 2.798999 5.289847 3.554353 5.303489 4.126605 2.141855 4.788896 3.239236 5.208488 1.095175 4.434615 6.231109 5.439273 5.482131 6.258401 2.808167 4.251837 5.857776 3.503828 5.522529 5.149306 6.142136 0.000000 2.936451 4.007647 3.271374 2.867434 4.716195 3.133552 4.291000 4.170087 2.138524 4.782592 3.171328 5.282936 1.094844 4.382624 5.750237 4.852980 4.234466 5.228189 3.479836 4.458797 5.850212 3.394810 5.303904 5.523414 6.227648 1.786520 0.000000 3.956432 5.497351 4.872082 3.432344 6.384116 4.598134 6.017720 4.571213 2.156347 4.787560 2.583667 5.921065 1.095597 3.976321 7.389664 6.521541 5.992870 6.916646 4.273292 5.765178 5.848974 2.331280 6.227440 6.142057 6.723906 1.761220 1.766172 0.000000 5.290031 7.502531 6.208171 3.890904 8.441839 6.207699 7.690021 3.400096 3.400292 2.153998 2.154173 4.640104 4.640392 1.086107 9.118942 9.111523 8.058775 8.060116 5.783046 7.894623 2.465056 2.465254 5.261853 5.335380 4.646925 5.336069 5.261706 4.647264 0.000000 1.3204181 0.4491868 0.3851307 -9.92105 -9.90028 -9.89993 -9.89991 -9.89079 -9.88588 -9.88586 -9.87632 -9.87628 -0.92139 -0.85121 -0.77291 -0.77093 -0.70815 -0.69082 -0.66123 -0.62005 -0.60586 -0.56024 -0.55308 -0.51654 -0.51304 -0.51084 -0.46527 -0.43341 -0.42264 -0.41892 -0.39761 -0.37221 -0.36915 -0.36289 -0.35389 -0.35184 -0.34724 -0.33063 -0.32899 -0.32623 -0.31638 -0.29867 -0.29264 -0.29009 -0.21316 -0.20511 -0.19965 -0.18792 -0.15189 -0.02848 -0.01610 0.04068 0.04692 0.08718 0.09923 0.10818 0.10997 0.11261 0.11492 0.12483 0.13023 0.14520 0.15240 0.16707 0.16882 0.16929 0.17399 0.17638 0.18257 0.18671 0.20186 0.21012 0.22188 0.23695 0.23973 0.25332 0.25961 0.25963 0.26374 0.27139 0.27644 0.28005 0.29994 0.31204 0.32234 0.33034 0.33543 0.34940 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0.20723 -3.51731 -0.01558 1.77653 -0.01053 0.01394 1.09419 0.15844 -0.00779 0.45571 2.68680 -0.40165 -1.13673 -0.04569 0.02841 0.04946 -0.13517 -0.00002 0.00017 -0.00126 -0.07120 0.08064 -0.00022 -0.02329 -0.00182 -0.04113 -0.02829 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15891 0.83131 0.80492 0.71538 0.96146 1.25930 0.97019 0.08597 0.51122 0.15104 1.15901 0.83129 0.81807 0.66966 0.94787 1.25012 0.96960 0.10555 0.51865 0.18154 1.15976 0.83039 0.87914 0.74162 0.94849 0.99172 0.97974 0.11372 0.31711 0.14847 1.17425 0.81386 0.75313 0.36011 0.82173 0.94920 0.84749 0.05605 0.00164 0.20154 1.17426 0.81423 0.73549 0.58688 0.86587 0.95930 0.84113 0.09716 0.22902 0.08207 1.17437 0.81433 0.78633 0.13832 0.84107 0.82591 0.90630 0.00860 0.17222 0.09785 1.17431 0.81419 0.73768 0.62309 0.79482 0.95976 0.89732 0.09489 0.25672 0.12864 1.17438 0.81382 0.76340 0.34401 0.90935 0.91353 0.77599 -0.11106 -0.15806 0.14654 1.17438 0.81382 0.76342 0.34405 0.90925 0.91357 0.77600 -0.11081 -0.15843 0.14642 1.17434 0.81403 0.75164 0.53833 0.90564 0.93617 0.79917 0.11581 0.19481 0.23193 1.17434 0.81403 0.75163 0.53845 0.90558 0.93614 0.79912 0.11553 0.19515 0.23193 1.17415 0.81428 0.72441 0.71518 0.93735 0.88893 0.92843 0.23974 0.17457 0.22462 1.17415 0.81428 0.72441 0.71526 0.93725 0.88899 0.92850 0.23949 0.17475 0.22466 1.17439 0.81409 0.75763 0.50752 0.91937 0.92722 0.77510 0.16368 -0.04347 0.22798 0.52298 0.25519 0.52300 0.25526 0.52084 0.25752 0.52081 0.25758 0.50023 0.21560 0.49809 0.21845 0.52121 0.23990 0.52121 0.23992 0.50985 0.22645 0.51367 0.27554 0.51586 0.26076 0.51363 0.27552 0.50989 0.22636 0.51583 0.26086 0.52158 0.24981 -1.4428 -0.0008 3.7217 3.9916 -71.4750 -79.1549 -82.1480 0.0171 -6.5564 0.0124 6.1177 -1.5623 -4.5554 0.0171 -6.5564 0.0124 -12.4407 -0.0309 23.2048 14.9799 -0.0186 -9.9255 -10.2823 0.0228 -4.6580 0.0050 -2637.0041 -894.5868 -331.4117 -0.1119 -60.1875 -0.1065 -0.0247 -23.7703 0.1042 -594.4294 -520.7419 -217.2368 0.0009 -0.2732 -0.0005 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 0 174.13779999999997 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392964 0.000000 2.429782 2.330594 0.000000 1.434310 3.764625 3.045931 0.000000 3.649908 1.486623 2.478084 4.873716 0.000000 1.396399 1.421337 1.317158 2.527024 2.348640 0.000000 3.629243 2.381576 1.498237 4.489222 1.580478 2.256088 0.000000 2.448311 4.741839 4.150967 1.429253 5.925374 3.621102 5.575367 0.000000 2.493702 4.511625 3.336166 1.426507 5.390929 3.206229 4.763950 2.486602 0.000000 3.741243 6.074109 5.181965 2.448415 7.186845 4.858875 6.660941 1.413703 2.849279 0.000000 3.766250 5.895612 4.554807 2.437985 6.754892 4.556469 5.999687 2.831042 1.417144 2.438455 0.000000 2.870041 4.746852 4.680792 2.563987 6.005603 3.952066 5.916332 1.520028 3.879567 2.545722 4.350967 0.000000 2.972196 4.300443 3.121948 2.570175 4.911386 3.174683 4.275030 3.882609 1.512995 4.361390 2.538564 5.133229 0.000000 4.260685 6.565162 5.352251 2.827653 7.548002 5.242927 6.845543 2.456630 2.468393 1.411723 1.410531 3.848076 3.846116 0.000000 4.377762 2.150044 3.263993 5.634544 1.104255 3.143534 2.242167 6.527989 6.298543 7.829335 7.635483 6.385824 5.946251 8.317986 0.000000 4.285388 2.152661 3.203630 5.501068 1.107850 3.068361 2.243339 6.669143 5.845005 7.903572 7.230989 6.849672 5.112827 8.152280 1.793927 0.000000 4.341075 3.191795 2.147533 5.068035 2.243065 3.032313 1.105853 6.272215 5.048845 7.250730 6.232211 6.794441 4.264138 7.236846 2.967961 2.411429 0.000000 4.293141 3.103010 2.131060 5.067945 2.229883 2.986423 1.105457 5.972558 5.434965 7.022173 6.565416 6.179945 5.124521 7.282622 2.392600 3.016667 1.783230 0.000000 1.022238 2.515197 3.239220 2.089063 3.947280 2.039109 4.249340 2.616088 3.327004 3.997513 4.485180 2.525545 3.898098 4.762515 4.509213 4.596803 5.062918 4.845274 0.000000 2.652761 1.022456 3.205414 4.062032 2.180648 2.124599 3.294731 5.020595 4.810575 6.364242 6.203214 4.976057 4.555453 6.872776 2.770950 2.441289 3.957429 4.082998 2.531762 0.000000 4.615828 6.897137 6.101486 3.440935 8.040977 5.749383 7.551949 2.170114 3.945823 1.096547 3.434206 2.738232 5.457830 2.178849 8.598420 8.813048 8.204979 7.825979 4.709592 7.175668 0.000000 4.653929 6.619681 5.141988 3.429217 7.350193 5.295156 6.499078 3.927564 2.166975 3.432702 1.096543 5.447508 2.720871 2.175170 8.288947 7.721779 6.556471 7.095029 5.436187 6.921941 4.341382 0.000000 2.792546 4.226498 4.174184 2.848609 5.356198 3.531461 5.262661 2.183132 4.211327 3.314475 4.860468 1.106542 5.310549 4.518473 5.603159 6.296891 6.224938 5.384676 2.473517 4.610990 3.564317 5.936984 0.000000 2.943346 4.653766 5.083774 2.958296 6.040790 4.112885 6.223275 2.199909 4.294085 3.258151 4.894537 1.110372 5.410313 4.496046 6.410845 6.794508 7.108202 6.595671 2.270443 4.658127 3.451605 5.970951 1.785981 0.000000 3.956420 5.812857 5.644483 3.472427 7.035592 5.012017 6.885983 2.169610 4.654070 2.631859 4.847524 1.102805 6.019160 4.039847 7.354626 7.914034 7.771616 7.056009 3.617868 6.053647 2.360769 5.923437 1.786164 1.775575 0.000000 2.779814 3.828728 3.281752 2.808717 4.541309 2.986264 4.257427 4.175768 2.173124 4.863264 3.344357 5.241671 1.106837 4.542527 5.605224 4.595170 4.275280 5.237268 3.561242 3.863845 5.937710 3.612673 5.425701 5.296242 6.214268 0.000000 3.123322 3.981356 2.390499 2.965508 4.296116 2.856071 3.411799 4.299070 2.159587 4.879402 3.189775 5.435783 1.106195 4.441231 5.312192 4.530222 3.293011 4.213476 4.125617 4.437915 5.958672 3.357580 5.393429 5.814475 6.344325 1.774577 0.000000 4.038810 5.352393 4.112424 3.469485 5.876277 4.267822 5.175214 4.643735 2.168170 4.849494 2.636120 6.005115 1.103339 4.038269 6.934565 5.970113 4.994137 6.013682 4.929934 5.558491 5.923622 2.363521 6.277134 6.293146 6.812493 1.793589 1.803234 0.000000 5.356168 7.654980 6.357683 3.923184 8.609052 6.320555 7.840225 3.448165 3.457349 2.179574 2.178481 4.724008 4.716183 1.095543 9.379123 9.206239 8.182984 8.239403 5.838531 7.965027 2.512997 2.507777 5.430804 5.383736 4.721883 5.464254 5.312828 4.715480 0.000000 1.3266466 0.4387599 0.3621976 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= 167 167 167 167 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6148 LenP2D= 20798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -591.304636452068 -591.406051323991 -0.101414871923 -591.502570235750 -0.096518911759 -590.952919840845 0.549650394905 -591.548181954154 -0.595262113310 -591.600263827717 -0.052081873562 -591.602160915597 -0.001897087880 -591.602339138283 -0.000178222686 -591.602348092470 -0.000008954187 -591.602567297461 -0.000219204991 -591.602567461558 -0.000000164098 -591.602567337798 0.000000123761 -591.602567827553 -0.000000489756 -591.602567846586 -0.000000019033 -591.602567846917 -0.000000000332 -591.602567846994 -0.000000000077 -591.602567846993 0.000000000001 -591.602567847 17 5.896151115576e+02 -3.139824442734e+03 1.076996866887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67641371e-01 -3.06660671e-04 1.46423746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000988413 0.000075151 0.026263053 -0.009853267 0.000176520 0.035232569 0.004691716 0.000017875 -0.010297768 0.020173328 -0.000032666 -0.017589201 -0.019688726 -0.000081590 0.001103426 0.016048057 -0.000123066 -0.012623255 0.006263393 0.000047682 -0.018651057 -0.002427253 0.016247661 0.001198236 -0.002465959 -0.016188063 0.001188426 0.009527139 0.000120881 -0.002934223 0.009608012 -0.000008279 -0.002967223 -0.002117843 0.006832498 0.001363920 -0.002027435 -0.006883335 0.001437952 0.010157070 -0.000213543 -0.004654081 -0.008018372 0.005445264 0.001462693 -0.008024889 -0.005535481 0.001459493 -0.001716652 -0.004201939 -0.005801841 -0.001725502 0.004214314 -0.005763343 -0.006270604 0.000030831 0.004822788 -0.000535298 -0.000026457 0.003656611 0.000512330 0.006649165 -0.000212612 0.000503729 -0.006640324 -0.000218206 -0.007819146 0.001054185 -0.001054439 -0.006403490 0.001949585 0.005252873 0.004195389 0.003187996 -0.001568731 -0.006405315 -0.001894808 0.005223015 -0.007873927 -0.001040506 -0.001113154 0.004154698 -0.003167785 -0.001568100 0.006550404 -0.000011766 -0.002647820 0.035232569 0.008226523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.620469772245 -591.620501117719 -0.000031345474 -591.620501072459 0.000000045260 -591.620501292258 -0.000000219799 -591.620501324652 -0.000000032394 -591.620501329758 -0.000000005106 -591.620501330005 -0.000000000247 -591.620501330049 -0.000000000043 -591.620501330069 -0.000000000020 -591.620501330 9 5.886083996279e+02 -3.114075554097e+03 1.064644426688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -14.023785 -14.010722 -13.958778 -9.986019 -9.935072 -9.933190 -9.916307 -9.907238 -9.903259 -9.894690 -9.891714 -9.891060 -9.889169 -9.870415 -0.909787 -0.842859 -0.775682 -0.762547 -0.702177 -0.681850 -0.656921 -0.619453 -0.601510 -0.561909 -0.549480 -0.520960 -0.503235 -0.492682 -0.463046 -0.425380 -0.416812 -0.407785 -0.392491 -0.373884 -0.368724 -0.361816 -0.353250 -0.351349 -0.348697 -0.340580 -0.336022 -0.323718 -0.318262 -0.294481 -0.292342 -0.288110 -0.237133 -0.204240 -0.199946 -0.185667 -0.168181 -0.025415 -0.019603 0.019199 0.041918 0.073444 0.093608 0.101761 0.103116 0.107398 0.114191 0.123834 0.125084 0.145233 0.147244 0.151506 0.158613 0.162863 0.165250 0.173341 0.179092 0.184437 0.194373 0.205678 0.215181 0.220314 0.236849 0.244798 0.248346 0.253794 0.255510 0.263394 0.278317 0.284062 0.295485 0.305489 0.318180 0.324087 0.328663 0.333483 0.356914 0.360128 0.367115 0.373727 0.385593 0.389225 0.391322 0.400345 0.406106 0.412328 0.413463 0.421765 0.429813 0.444672 0.448898 0.459491 0.462037 0.474625 0.494859 0.523483 0.539450 0.561084 0.572963 0.589301 0.604637 0.623551 0.641266 0.656662 0.667656 0.684446 0.707283 0.714776 0.748114 0.782920 0.797908 0.836743 0.849731 0.882185 0.908913 0.924818 0.934467 0.947042 0.957246 0.965672 0.973929 1.012980 1.027210 1.055616 1.082565 1.086181 1.090879 1.099504 1.121409 1.152896 1.170647 1.177874 1.196490 1.216891 1.266824 1.288818 1.303567 1.354445 1.383795 1.452661 1.505287 1.542371 22.316639 22.448021 22.532746 22.568224 22.605822 22.616318 22.631054 22.661316 22.696703 22.707712 22.807852 31.481814 31.534668 31.570270 22.045772 22.047150 22.047706 15.957442 15.955761 15.959196 15.958262 15.955292 15.955422 15.956088 15.954961 15.955836 15.955019 15.955315 1.797756 1.837198 2.020360 1.547345 1.481678 1.598860 1.589699 1.509430 1.509698 1.479070 1.610169 1.420532 1.547575 1.468701 1.333670 1.001260 1.265731 1.270600 1.504709 1.007792 1.452870 1.474706 1.019804 1.049326 1.267279 1.275071 1.183918 1.258498 1.215301 1.308311 1.272513 1.346824 1.435518 1.486700 1.552944 1.555637 1.687925 1.496561 1.437471 1.904523 1.394514 1.247544 1.446923 1.302813 1.046322 1.522460 1.221334 1.154494 1.159411 1.286243 1.298341 1.260549 1.244737 1.390021 1.112739 1.252871 1.169240 1.284900 1.270449 1.373741 1.924652 1.104417 1.011036 1.408929 1.258839 1.215610 1.323979 1.466887 1.362693 1.558941 1.959918 1.256671 1.537419 1.510039 1.593239 1.519264 1.777370 1.569751 2.447049 1.371410 2.250827 2.179347 2.152731 2.117761 1.624188 1.774609 1.863151 1.948410 2.053355 2.414015 1.832736 2.425510 1.973344 1.764267 1.885171 2.599134 1.781514 2.533119 1.993072 2.292049 1.957670 2.230986 3.422237 2.106221 2.285742 2.063497 2.509637 2.443267 2.267184 2.357283 2.338247 2.691507 2.835891 2.691881 2.908646 2.978666 2.823766 3.095256 2.888143 3.014198 3.056117 2.780580 2.901304 2.585143 2.637596 2.578232 2.669482 2.579973 2.664228 2.603610 2.642613 3.015406 2.724621 2.895325 2.648997 2.662834 2.739711 2.779235 3.814164 2.951166 3.901573 3.869452 57.411138 57.399298 57.409845 57.410007 57.409714 57.381381 57.398054 57.396761 57.394458 57.391110 57.383337 80.072631 80.071722 80.070047 5.886083996279D+02 PT5136.300S 2017-06-13T09:33:29.000+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 28 29 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.449685 -0.451365 -0.110166 0.021001 -0.385402 0.234701 -0.481419 0.428092 0.428334 -0.461882 -0.461892 -0.821659 -0.821735 -0.223509 0.221831 0.221739 0.221649 0.221606 0.284167 0.283460 0.238884 0.238867 0.263706 0.210793 0.223378 0.210848 0.263741 0.223307 0.228611 0.00000 -9.93319 -9.91631 -9.90724 -9.90326 -9.89469 -9.89171 -9.89106 -9.88917 -9.87041 -0.90979 -0.84286 -0.77568 -0.76255 -0.70218 -0.68185 -0.65692 -0.61945 -0.60151 -0.56191 -0.54948 -0.52096 -0.50323 -0.49268 -0.46305 -0.42538 -0.41681 -0.40779 -0.39249 -0.37388 -0.36872 -0.36182 -0.35325 -0.35135 -0.34870 -0.34058 -0.33602 -0.32372 -0.31826 -0.29448 -0.29234 -0.28811 -0.23713 -0.20424 -0.19995 -0.18567 -0.16818 -0.02541 -0.01960 0.01920 0.04192 0.07344 0.09361 0.10176 0.10312 0.10740 0.11419 0.12383 0.12508 0.14523 0.14724 0.15151 0.15861 0.16286 0.16525 0.17334 0.17909 0.18444 0.19437 0.20568 0.21518 0.22031 0.23685 0.24480 0.24835 0.25379 0.25551 0.26339 0.27832 0.28406 0.29548 0.30549 0.31818 0.32409 0.32866 0.33348 0.35691 0.36013 0.36711 0.37373 0.38559 0.38922 0.39132 0.40035 0.40611 0.41233 0.41346 0.42176 0.42981 0.44467 0.44890 0.45949 0.46204 0.47463 0.49486 0.52348 0.53945 0.56108 0.57296 0.58930 0.60464 0.62355 0.64127 0.65666 0.66766 0.68445 0.70728 0.71478 0.74811 0.78292 0.79791 0.83674 0.84973 0.88219 0.90891 0.92482 0.93447 0.94704 0.95725 0.96567 0.97393 1.01298 1.02721 1.05562 1.08257 1.08618 1.09088 1.09950 1.12141 1.15290 1.17065 1.17787 1.19649 1.21689 1.26682 1.28882 1.30357 1.35444 1.38380 1.45266 1.50529 1.54237 22.31664 22.44802 22.53275 22.56822 22.60582 22.61632 22.63105 22.66132 22.69670 22.70771 22.80785 31.48181 31.53467 31.57027 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 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 -14.02378 -14.01072 -13.95878 -9.98602 -9.93507 -9.93319 -9.91631 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15905 0.83124 0.81164 0.75751 0.94791 1.12265 1.06632 0.10873 0.36622 0.30015 1.15922 0.83113 0.82477 0.73586 0.91915 1.21441 0.95480 0.12228 0.50900 0.16847 1.15980 0.83035 0.88178 0.76608 0.96239 0.95645 0.98649 0.12294 0.27772 0.17262 1.17436 0.81389 0.75492 0.40886 0.80257 0.93831 0.83114 0.00433 -0.04975 0.16914 1.17436 0.81425 0.73364 0.62670 0.85602 0.92124 0.84023 0.11164 0.19923 0.11632 1.17445 0.81431 0.78584 0.20444 0.82283 0.83186 0.87719 0.00940 0.16379 0.09492 1.17437 0.81420 0.73681 0.64621 0.78108 0.94783 0.89371 0.09296 0.23905 0.14069 1.17438 0.81395 0.75383 0.38412 0.91112 0.87831 0.79578 -0.10997 -0.13566 0.20421 1.17440 0.81393 0.75893 0.37934 0.89998 0.89081 0.78579 -0.07168 -0.15707 0.15239 1.17439 0.81407 0.75161 0.54680 0.90144 0.92324 0.79025 0.10739 0.17718 0.23643 1.17439 0.81406 0.75227 0.54784 0.89869 0.92702 0.78689 0.08299 0.19179 0.24330 1.17419 0.81431 0.72079 0.73890 0.93343 0.88395 0.91193 0.27787 0.17805 0.21636 1.17418 0.81426 0.72148 0.73875 0.92646 0.87763 0.93338 0.22041 0.18505 0.24068 1.17440 0.81416 0.75397 0.51587 0.91998 0.90669 0.78320 0.15102 -0.01138 0.23248 0.51697 0.25358 0.51607 0.26648 0.51541 0.26538 0.51490 0.25752 0.49697 0.20097 0.49693 0.21982 0.51710 0.25467 0.51687 0.25486 0.50694 0.24457 0.50944 0.27402 0.51124 0.25112 0.50848 0.27614 0.50034 0.21290 0.51282 0.27399 0.51646 0.26117 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.471420 -0.439083 -0.116613 0.152239 -0.393639 0.220960 -0.466907 0.329941 0.373171 -0.422802 -0.419254 -0.849784 -0.832268 -0.240380 0.229450 0.217445 0.219205 0.227580 0.302060 0.283242 0.228235 0.228269 0.248487 0.216536 0.237635 0.215382 0.286755 0.213191 0.222368 0.00000 -8.19127892e-01 2.30587886e-01 1.11244631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0820 0.5861 2.8276 3.5600 -71.5174 -78.4241 -84.2337 3.1938 -5.1110 2.1313 6.5410 -0.3657 -6.1753 3.1938 -5.1110 2.1313 -18.6181 1.6810 13.9044 15.1012 -8.6543 -10.1844 -13.5021 3.3130 -0.9944 5.2073 -2722.3592 -935.7889 -327.8619 -84.4647 -46.8529 -116.9903 -89.8108 -18.7798 -93.9949 -625.4652 -540.7993 -218.9384 -32.6488 -0.4836 -48.2055 0 -591.6205013 7.452E-9 4.53E-5 4.8630684,-0.2718704,-4.591198,2.3744888,-3.7998851,1.5845571 C01 [X(C11H15N3)] -0.8191279 0.2305879 1.1124463 @ 0.000056900 -0.000006990 0.000168637 -0.000043303 0.000009847 -0.000042043 -0.000150302 -0.000009146 0.000058205 -0.000014391 0.000029799 -0.000067687 0.000020634 0.000025906 0.000127608 -0.000060911 -0.000048876 -0.000163049 0.000179368 0.000040042 -0.000052469 0.000045260 -0.000038510 -0.000002496 0.000048863 0.000029700 -0.000011640 -0.000032181 0.000010276 0.000011652 -0.000025500 -0.000012280 -0.000000305 -0.000021317 0.000012660 -0.000001844 -0.000072181 0.000008293 0.000044144 -0.000005145 -0.000010944 -0.000003986 0.000007058 -0.000000031 -0.000010437 0.000002629 -0.000013525 -0.000012382 -0.000005517 -0.000001643 0.000006543 -0.000020423 -0.000001040 0.000004088 -0.000017615 0.000007470 0.000004241 0.000005669 -0.000010477 -0.000041499 0.000001655 -0.000001791 -0.000002241 0.000002621 0.000004491 0.000003614 0.000005044 0.000002674 0.000002438 0.000012429 -0.000009308 0.000004043 -0.000005028 -0.000001421 -0.000001274 0.000029375 -0.000005418 -0.000016615 0.000042138 0.000004078 -0.000004043 0.000017794 -0.000023622 -0.000006874 -0.000003622 0.000009783 0.000005672 174.13779999999997 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078576 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8688.inp" -scrdir="/scratch/" chk=000078576-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078576 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000239 0.000063 0.085454 0.020659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.163473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.2022155855 170 396 170 51 51 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 29 29 29 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 0 174.13779999999997 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392963 0.000000 2.429782 2.330594 0.000000 1.434310 3.764625 3.045930 0.000000 3.649907 1.486622 2.478084 4.873716 0.000000 1.396399 1.421337 1.317158 2.527024 2.348640 0.000000 3.629243 2.381576 1.498237 4.489222 1.580479 2.256088 0.000000 2.448311 4.741839 4.150967 1.429254 5.925374 3.621102 5.575367 0.000000 2.493702 4.511624 3.336167 1.426507 5.390929 3.206229 4.763950 2.486602 0.000000 3.741243 6.074108 5.181965 2.448415 7.186845 4.858875 6.660942 1.413703 2.849279 0.000000 3.766250 5.895611 4.554806 2.437985 6.754892 4.556469 5.999686 2.831042 1.417144 2.438455 0.000000 2.870041 4.746852 4.680793 2.563988 6.005603 3.952067 5.916332 1.520029 3.879567 2.545722 4.350968 0.000000 2.972196 4.300442 3.121947 2.570175 4.911385 3.174683 4.275029 3.882610 1.512995 4.361391 2.538564 5.133230 0.000000 4.260685 6.565162 5.352251 2.827653 7.548002 5.242927 6.845543 2.456630 2.468394 1.411723 1.410532 3.848076 3.846117 0.000000 4.377763 2.150045 3.263993 5.634544 1.104255 3.143534 2.242167 6.527989 6.298543 7.829336 7.635483 6.385825 5.946251 8.317986 0.000000 4.285389 2.152662 3.203631 5.501069 1.107851 3.068362 2.243340 6.669144 5.845006 7.903572 7.230989 6.849672 5.112827 8.152281 1.793927 0.000000 4.341075 3.191795 2.147534 5.068035 2.243065 3.032313 1.105854 6.272216 5.048845 7.250730 6.232210 6.794442 4.264138 7.236847 2.967961 2.411429 0.000000 4.293142 3.103011 2.131061 5.067945 2.229883 2.986424 1.105457 5.972559 5.434966 7.022173 6.565416 6.179946 5.124522 7.282623 2.392600 3.016668 1.783231 0.000000 1.022238 2.515197 3.239220 2.089063 3.947280 2.039109 4.249340 2.616088 3.327003 3.997513 4.485180 2.525545 3.898098 4.762514 4.509213 4.596804 5.062918 4.845275 0.000000 2.652761 1.022456 3.205414 4.062033 2.180648 2.124599 3.294731 5.020595 4.810575 6.364242 6.203214 4.976057 4.555453 6.872777 2.770950 2.441289 3.957429 4.082999 2.531762 0.000000 4.615828 6.897136 6.101486 3.440935 8.040977 5.749384 7.551950 2.170114 3.945824 1.096547 3.434206 2.738233 5.457831 2.178849 8.598421 8.813049 8.204979 7.825980 4.709592 7.175668 0.000000 4.653929 6.619680 5.141988 3.429217 7.350192 5.295156 6.499077 3.927564 2.166975 3.432703 1.096543 5.447509 2.720872 2.175171 8.288947 7.721779 6.556470 7.095029 5.436187 6.921941 4.341382 0.000000 2.792546 4.226498 4.174184 2.848609 5.356198 3.531461 5.262661 2.183132 4.211327 3.314475 4.860468 1.106542 5.310549 4.518473 5.603159 6.296891 6.224938 5.384677 2.473516 4.610989 3.564317 5.936984 0.000000 2.943346 4.653765 5.083773 2.958296 6.040789 4.112885 6.223275 2.199909 4.294084 3.258151 4.894537 1.110371 5.410313 4.496046 6.410845 6.794508 7.108202 6.595672 2.270442 4.658126 3.451605 5.970951 1.785980 0.000000 3.956420 5.812856 5.644483 3.472427 7.035591 5.012017 6.885983 2.169610 4.654070 2.631859 4.847525 1.102805 6.019160 4.039847 7.354626 7.914035 7.771616 7.056009 3.617868 6.053647 2.360770 5.923437 1.786164 1.775575 0.000000 2.779815 3.828728 3.281752 2.808717 4.541309 2.986264 4.257428 4.175768 2.173124 4.863265 3.344357 5.241671 1.106837 4.542528 5.605225 4.595171 4.275280 5.237269 3.561242 3.863846 5.937710 3.612673 5.425701 5.296242 6.214268 0.000000 3.123322 3.981356 2.390499 2.965507 4.296116 2.856070 3.411799 4.299069 2.159587 4.879401 3.189774 5.435783 1.106194 4.441231 5.312192 4.530222 3.293011 4.213476 4.125617 4.437915 5.958672 3.357579 5.393429 5.814474 6.344324 1.774577 0.000000 4.038810 5.352393 4.112424 3.469485 5.876277 4.267822 5.175214 4.643735 2.168170 4.849494 2.636120 6.005116 1.103340 4.038269 6.934566 5.970114 4.994137 6.013683 4.929933 5.558491 5.923622 2.363521 6.277135 6.293146 6.812493 1.793589 1.803234 0.000000 5.356168 7.654980 6.357683 3.923184 8.609052 6.320555 7.840225 3.448165 3.457350 2.179574 2.178482 4.724009 4.716184 1.095544 9.379124 9.206240 8.182984 8.239404 5.838531 7.965028 2.512998 2.507777 5.430805 5.383736 4.721884 5.464255 5.312828 4.715481 0.000000 C11H15N3 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 0 174.13779999999997 AuxInfo=1/0/N:12,13,14,10,11,5,7,8,9,4,6,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:29NNN2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s3s5;s4;s4;s8;s9;s8;s9;s10s11;s5;s5;s7;s7;s1;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3266464 0.4387599 0.3621976 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= 6555 NPrTT= 33235 LenC2= 6148 LenP2D= 20798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -591.348824116317 -591.367440211259 -0.018616094941 -591.524646112174 -0.157205900916 -591.090081272789 0.434564839385 -591.581522172740 -0.491440899951 -591.619872702072 -0.038350529332 -591.620446470640 -0.000573768568 -591.620486423832 -0.000039953192 -591.620503675709 -0.000017251878 -591.620494705713 0.000008969997 -591.620494698253 0.000000007460 -591.620494953931 -0.000000255678 -591.620495041691 -0.000000087760 -591.620495062291 -0.000000020600 -591.620495062561 -0.000000000271 -591.620495062593 -0.000000000032 -591.620495062591 0.000000000002 -591.620495063 17 5.886084291944e+02 -3.114075602221e+03 1.064644462378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148943. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 2.94D+02 9.11D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 7.14D+01 1.96D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 2.13D-01 4.52D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 4.68D-05 8.38D-04. 49 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 6.08D-09 1.13D-05. 5 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 7.65D-13 7.58D-08. 1 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 4.00D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.547 0.414 140.541 -8.261 -4.154 91.518 302.796 2.669 266.628 -24.463 -22.790 168.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1456.100S 2017-06-13T09:39:52.000+02:00 -14.02378 -14.01071 -13.95878 -9.98601 -9.93507 -9.93319 -9.91631 -9.90725 -9.90326 -9.89469 -9.89171 -9.89106 -9.88917 -9.87042 -0.90979 -0.84286 -0.77568 -0.76255 -0.70218 -0.68185 -0.65692 -0.61945 -0.60151 -0.56191 -0.54948 -0.52096 -0.50323 -0.49268 -0.46305 -0.42537 -0.41681 -0.40779 -0.39249 -0.37388 -0.36872 -0.36182 -0.35325 -0.35135 -0.34870 -0.34058 -0.33602 -0.32372 -0.31826 -0.29448 -0.29234 -0.28811 -0.23713 -0.20424 -0.19995 -0.18566 -0.16818 -0.02542 -0.01960 0.01920 0.04192 0.07346 0.09362 0.10177 0.10314 0.10741 0.11421 0.12383 0.12508 0.14524 0.14725 0.15151 0.15863 0.16287 0.16525 0.17334 0.17909 0.18444 0.19437 0.20568 0.21518 0.22034 0.23688 0.24480 0.24836 0.25378 0.25552 0.26341 0.27835 0.28407 0.29551 0.30552 0.31818 0.32407 0.32866 0.33350 0.35692 0.36014 0.36713 0.37373 0.38560 0.38922 0.39132 0.40036 0.40609 0.41233 0.41345 0.42179 0.42979 0.44468 0.44893 0.45948 0.46206 0.47465 0.49496 0.52348 0.53950 0.56109 0.57299 0.58930 0.60470 0.62357 0.64126 0.65665 0.66766 0.68446 0.70728 0.71478 0.74810 0.78293 0.79787 0.83678 0.84973 0.88218 0.90892 0.92481 0.93446 0.94704 0.95724 0.96569 0.97393 1.01298 1.02722 1.05564 1.08256 1.08620 1.09087 1.09952 1.12141 1.15290 1.17065 1.17785 1.19648 1.21687 1.26682 1.28880 1.30357 1.35444 1.38387 1.45267 1.50532 1.54239 22.31664 22.44803 22.53275 22.56822 22.60582 22.61632 22.63106 22.66131 22.69670 22.70771 22.80785 31.48182 31.53467 31.57027 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.471388 -0.439220 -0.116733 0.152176 -0.393364 0.221336 -0.467123 0.329770 0.373110 -0.422698 -0.419185 -0.849775 -0.832283 -0.240334 0.229414 0.217377 0.219210 0.227609 0.302062 0.283217 0.228231 0.228225 0.248480 0.216544 0.237647 0.215377 0.286771 0.213192 0.222353 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 N N N C C C C C C C C C C C -0.169326 -0.156003 -0.116733 0.152176 0.053427 0.221336 -0.020304 0.329770 0.373110 -0.194466 -0.190960 -0.147104 -0.116943 -0.017981 0.00000 7.73104546e-01 6.50354834e-01 -9.70268162e-01 1.87546628e+02 4.14407305e-01 1.40541259e+02 -8.26149035e+00 -4.15359622e+00 9.15180404e+01 -10.9514 -0.0009 -0.0006 -0.0004 4.0683 9.1395 53.3729 59.9814 77.6759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3221 59.8899 77.6681 90.7914 148.4645 181.6850 190.1345 219.7554 230.3121 265.5403 277.5028 320.6589 353.1648 410.4372 461.7646 497.2861 513.2604 523.8236 541.9336 559.1347 629.3610 697.3407 722.4747 743.8255 771.4922 777.9401 824.8734 838.8471 896.0046 896.7363 920.2949 938.7476 967.4395 987.1276 1020.2560 1040.2455 1045.6266 1053.7412 1060.2922 1085.9288 1100.0447 1174.0773 1175.1188 1206.6654 1211.0387 1247.0303 1261.7620 1275.8311 1284.5815 1309.6427 1368.7100 1392.3130 1396.4552 1403.0597 1438.2443 1451.7686 1455.8921 1473.5582 1479.9731 1485.1809 1488.3502 1499.9154 1517.5849 1604.7390 1607.9291 1635.2768 2951.0524 2967.0930 2975.9054 2997.1828 3027.0091 3030.7717 3046.2486 3053.4823 3083.8641 3086.1527 3118.0333 3127.4110 3154.9018 3525.9092 3533.6465 3.9702 3.4228 3.2575 2.1630 3.4425 1.1009 1.0635 3.2265 2.7673 3.4401 3.8420 2.8483 3.7038 1.3608 2.6209 2.2929 3.1175 2.5955 3.9220 3.1795 6.2136 4.8806 4.2269 5.4449 1.6292 2.3979 1.2393 4.3159 2.1546 1.9283 2.6584 3.6501 1.3350 1.6128 2.5047 1.6473 2.0984 1.6160 3.5997 1.7591 1.6786 1.1750 1.1658 1.3773 1.8745 2.0305 1.8314 1.4015 2.1168 1.3700 4.0748 1.2812 1.3349 1.6699 2.0074 1.1248 1.8725 1.0826 1.1000 1.3065 1.2809 1.1952 1.7942 5.8519 5.8313 5.9397 1.0439 1.0365 1.0610 1.0607 1.1044 1.0909 1.0969 1.1062 1.0993 1.0971 1.0856 1.0917 1.0994 1.0746 1.0777 0.0067 0.0072 0.0116 0.0105 0.0447 0.0214 0.0227 0.0918 0.0865 0.1429 0.1743 0.1726 0.2722 0.1351 0.3293 0.3341 0.4839 0.4196 0.6787 0.5857 1.4501 1.3984 1.2999 1.7749 0.5713 0.8550 0.4968 1.7893 1.0192 0.9136 1.3266 1.8952 0.7361 0.9259 1.5361 1.0502 1.3517 1.0572 2.3843 1.2222 1.1968 0.9543 0.9485 1.1816 1.6198 1.8604 1.7179 1.3441 2.0580 1.3844 4.4976 1.4633 1.5338 1.9368 2.4466 1.3968 2.3384 1.3850 1.4195 1.6980 1.6718 1.5842 2.4346 8.8789 8.8827 9.3583 5.3564 5.3762 5.5359 5.6141 5.9619 5.9041 5.9972 6.0770 6.1595 6.1566 6.2183 6.2913 6.4471 7.8713 7.9283 1.0862 3.4990 0.4418 3.4764 2.5604 2.0138 1.3063 5.8894 5.9564 2.7552 5.4252 2.2347 4.9430 172.5041 12.2114 41.2714 1.5465 43.4733 10.3320 23.8623 15.7300 12.2023 15.8234 7.8529 41.3413 17.5884 0.3595 1.5869 3.7792 1.1163 11.0085 9.2420 0.1917 9.9610 17.2354 9.5660 3.1437 5.9224 61.2399 5.1350 9.3187 5.1007 2.1801 4.1103 5.0345 23.1481 3.4745 51.0381 21.3565 30.7334 11.2053 24.8507 11.4851 44.2271 3.1944 27.0990 25.5639 11.6200 5.4187 89.6053 53.6802 36.1531 278.0993 38.5059 3.6734 251.7830 40.4257 28.7546 58.8930 116.3056 11.0503 21.0555 14.3895 69.7515 21.2111 20.5743 0.9386 29.2612 35.5873 15.3536 8.8330 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 0.18 0.00 -0.06 -0.05 0.08 0.03 0.07 -0.01 0.04 0.10 0.03 -0.12 -0.17 0.02 0.02 0.07 0.09 -0.07 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