Gaussian 09 GINC-KIMIK2125 CBGUSER 000078620 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15503.inp" -scrdir="/scratch/" chk=000078620.chk nprocshared=8 mem=31GB #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 000078620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 8 3 6 11 4 9 5 10 8 18 19 7 12 8 13 14 20 15 21 22 23 24 16 25 17 26 15 27 28 17 29 30 1.2285 1.4212 1.4231 1.4722 1.4062 1.4115 1.4953 1.4049 1.5004 1.0965 1.0968 1.4153 1.4192 1.4861 1.4108 1.3965 1.0881 1.3917 1.0874 1.096 1.0968 1.0977 1.3986 1.0881 1.3892 1.088 1.3886 1.0861 1.0857 1.3835 1.0861 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 2 2 4 3 3 5 4 4 4 8 8 18 2 2 7 6 6 8 1 1 5 3 3 14 4 4 15 2 2 2 22 22 23 6 6 16 7 7 17 9 9 15 10 10 14 12 12 17 13 13 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 11 11 4 9 9 5 10 10 8 18 19 18 19 19 7 12 12 8 13 13 5 7 7 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 128.5184 113.6866 117.527 121.6122 120.7952 117.5916 119.7633 120.5413 119.6954 109.3082 111.3519 111.6212 110.5135 108.2942 105.6711 124.749 119.586 115.5919 124.1649 121.239 114.552 121.3894 120.5114 118.099 121.6098 120.5506 117.8317 120.665 120.3605 118.9745 111.0303 111.3504 111.9709 109.2011 108.1968 104.8537 122.941 121.0984 115.9357 121.005 121.0746 117.9106 119.9392 119.9537 120.1067 119.6529 120.1462 120.2007 119.9253 119.9072 120.1646 119.2963 120.3066 120.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 3 3 11 11 3 3 3 6 6 6 2 2 9 9 2 2 4 4 3 3 3 10 10 10 3 3 5 5 4 4 18 18 19 19 2 2 12 12 2 2 7 7 6 6 13 13 6 6 8 8 3 3 20 20 4 4 21 21 6 6 25 25 7 7 26 26 9 9 27 27 12 12 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 3 6 6 6 6 11 11 11 11 11 11 4 4 4 4 9 9 9 9 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 4 9 4 9 7 12 7 12 22 23 24 22 23 24 5 10 5 10 14 20 14 20 8 18 19 8 18 19 15 21 15 21 1 7 1 7 1 7 8 13 8 13 16 25 16 25 1 5 1 5 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 10 28 10 28 13 30 13 30 48.8964 -131.4621 -137.2684 42.3732 -23.9603 152.7876 162.4066 -20.8455 -93.5805 144.5082 27.4756 80.9827 -40.9286 -157.9612 -0.3265 179.6821 -179.9791 0.0295 -179.642 1.3972 0.0136 -178.9472 -66.743 55.6443 173.4788 113.2484 -124.3642 -6.5298 -0.097 179.9055 179.9117 -0.0858 -102.2214 77.6485 134.8905 -45.2396 19.5845 -160.5456 -6.036 176.5116 177.0996 -0.3528 -177.0123 1.0974 0.0252 178.1349 153.4221 -26.449 -28.9726 151.1564 0.371 179.2103 -177.3116 1.5276 0.0097 -179.771 178.9977 -0.7831 0.1198 179.9806 -179.8827 -0.0219 0.2977 179.6749 -177.9024 1.4748 -0.0372 179.7292 -178.9121 0.8543 -0.0761 -179.9369 179.7042 -0.1565 -0.2877 179.9462 -179.6633 0.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7691 LenP2D= 26090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00691 0.01111 0.01398 0.01468 0.01642 0.01675 0.01882 0.01915 0.02005 0.02029 0.02065 0.02086 0.02111 0.02180 0.02188 0.02194 0.02202 0.02225 0.02280 0.02382 0.02490 0.03454 0.05857 0.07095 0.07494 0.07733 0.09362 0.10279 0.15090 0.15784 0.15952 0.15994 0.15997 0.15998 0.16000 0.16015 0.16030 0.16058 0.16185 0.16745 0.20229 0.21846 0.21998 0.22378 0.22650 0.23027 0.24315 0.24582 0.24747 0.25631 0.29621 0.31297 0.32334 0.33423 0.33974 0.34027 0.34048 0.34153 0.34611 0.35009 0.35080 0.35136 0.35231 0.35270 0.35317 0.35339 0.35388 0.36034 0.39177 0.39968 0.40666 0.41064 0.41257 0.42882 0.44206 0.45225 0.45637 0.46143 0.47121 0.47604 0.50944 0.54884 0.87102 RFO step: Lambda=-6.62907084D-08. 1 2 0.00100212 0.00000050 0.00000046 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.39615 2.72525 2.68798 2.79639 2.68418 2.68369 2.85859 2.67363 2.89264 2.09394 2.08079 2.72831 2.70498 2.82537 2.69405 2.66453 2.06914 2.66706 2.07084 2.09754 2.08527 2.08028 2.65494 2.06365 2.64871 2.06983 2.67322 2.07033 2.06936 2.67643 2.07143 2.06813 2.14435 2.02109 2.06501 2.10308 2.09122 2.08845 2.06803 2.08313 2.13201 1.89249 1.91156 1.95091 1.90719 1.88879 1.91228 2.16945 2.06210 2.05125 2.19276 2.07776 2.00589 2.09985 2.13071 2.05187 2.10061 2.09514 2.08703 2.11103 2.07392 2.09803 1.98075 1.91612 1.89400 1.89092 1.89179 1.88812 2.12538 2.09492 2.06191 2.13648 2.02887 2.11718 2.09647 2.08793 2.09863 2.08577 2.09757 2.09981 2.10491 2.07911 2.09895 2.06727 2.10753 2.10819 1.02876 -2.14466 -2.46242 0.64734 -0.55995 2.55093 2.93953 -0.23278 -1.54818 2.61621 0.55589 1.26048 -0.85831 -2.91863 0.00952 -3.12624 -3.10029 0.04713 -3.13508 0.03727 -0.02505 -3.13588 -1.26449 0.81535 2.93804 1.87109 -2.33225 -0.20956 -0.03889 3.12467 3.10876 -0.01087 -1.96845 1.21422 2.23215 -0.86836 0.15087 -2.94964 -0.24936 3.02377 2.92277 -0.08729 -3.05443 0.03899 0.05855 -3.13122 3.02195 -0.16150 -0.24643 2.85331 0.05461 -3.12530 -2.96917 0.13411 -0.00616 -3.12904 3.10481 -0.01806 0.00786 -3.12629 3.12719 -0.00696 0.00679 3.12656 -3.08750 0.03226 0.01140 3.13189 -3.08997 0.03052 0.01484 -3.13420 3.13760 -0.01144 -0.04252 3.12018 3.12115 0.00066 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00007 0.00004 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 0.00003 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00007 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00006 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00034 -0.00001 0.00006 -0.00015 0.00007 0.00008 -0.00004 -0.00004 0.00008 0.00027 -0.00013 0.00005 -0.00019 -0.00006 0.00006 -0.00005 0.00000 0.00005 0.00004 -0.00008 0.00004 -0.00014 0.00004 0.00009 -0.00007 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00005 0.00012 0.00000 -0.00004 0.00004 0.00004 -0.00011 0.00007 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00071 0.00063 -0.00019 -0.00028 -0.00120 -0.00117 -0.00026 -0.00023 0.00084 0.00088 0.00077 -0.00011 -0.00007 -0.00018 0.00015 0.00002 0.00024 0.00010 -0.00004 -0.00002 -0.00013 -0.00011 -0.00012 -0.00026 -0.00025 0.00001 -0.00012 -0.00011 0.00000 -0.00005 -0.00014 -0.00019 -0.00099 -0.00098 -0.00089 -0.00088 -0.00081 -0.00080 0.00008 0.00011 0.00005 0.00008 -0.00011 -0.00028 -0.00009 -0.00025 0.00120 0.00118 0.00117 0.00115 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 -0.00005 0.00003 -0.00008 -0.00007 0.00008 -0.00002 0.00013 0.00008 0.00008 0.00024 0.00024 0.00003 -0.00020 0.00004 -0.00019 0.00004 -0.00011 0.00015 0.00000 -0.00005 0.00019 -0.00005 0.00019 0.00002 0.00003 0.00002 0.00008 0.00000 0.00003 0.00004 0.00002 0.00004 -0.00004 -0.00005 -0.00007 -0.00002 -0.00019 0.00007 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00007 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00007 -0.00001 0.00009 -0.00008 0.00002 0.00001 -0.00003 0.00003 -0.00009 -0.00002 0.00002 -0.00004 0.00010 0.00006 -0.00001 -0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00013 0.00013 0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00009 0.00002 0.00002 0.00000 0.00009 0.00007 -0.00008 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00014 0.00014 -0.00020 0.00008 -0.00030 -0.00051 -0.00026 -0.00047 0.00045 0.00051 0.00044 0.00041 0.00047 0.00040 0.00025 0.00029 -0.00004 0.00001 -0.00017 -0.00026 0.00011 0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00002 0.00002 -0.00010 -0.00013 -0.00005 -0.00008 0.00006 -0.00008 0.00014 0.00000 0.00003 -0.00011 0.00044 0.00013 0.00065 0.00034 -0.00015 -0.00025 -0.00034 -0.00045 -0.00034 -0.00020 -0.00004 0.00010 -0.00002 0.00010 -0.00029 -0.00018 -0.00014 -0.00009 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0.00139 0.00121 0.00030 0.00040 0.00022 0.00040 0.00031 0.00020 0.00011 -0.00021 -0.00028 -0.00002 -0.00009 -0.00010 -0.00024 -0.00018 0.00000 -0.00015 -0.00009 -0.00010 -0.00018 -0.00019 -0.00027 -0.00093 -0.00105 -0.00076 -0.00088 -0.00079 -0.00091 0.00052 0.00024 0.00070 0.00042 -0.00026 -0.00053 -0.00043 -0.00070 0.00086 0.00098 0.00113 0.00125 -0.00007 0.00004 -0.00032 -0.00021 -0.00009 -0.00014 -0.00002 -0.00007 -0.00001 0.00008 0.00007 0.00016 0.00009 0.00004 0.00036 0.00031 -0.00027 -0.00040 -0.00039 -0.00051 0.00010 0.00001 0.00015 0.00006 0.00026 0.00039 0.00032 0.00045 2.39625 2.72531 2.68802 2.79644 2.68417 2.68367 2.85862 2.67360 2.89261 2.09388 2.08073 2.72825 2.70494 2.82519 2.69416 2.66449 2.06912 2.66699 2.07083 2.09755 2.08517 2.08023 2.65487 2.06369 2.64860 2.06985 2.67315 2.07031 2.06932 2.67642 2.07141 2.06808 2.14403 2.02111 2.06500 2.10292 2.09138 2.08845 2.06802 2.08310 2.13205 1.89280 1.91134 1.95093 1.90703 1.88869 1.91243 2.16946 2.06209 2.05124 2.19279 2.07773 2.00592 2.09971 2.13062 2.05209 2.10060 2.09512 2.08706 2.11105 2.07393 2.09800 1.98074 1.91602 1.89399 1.89090 1.89174 1.88833 2.12545 2.09480 2.06196 2.13650 2.02878 2.11727 2.09647 2.08794 2.09862 2.08578 2.09753 2.09985 2.10488 2.07912 2.09897 2.06729 2.10750 2.10820 1.02934 -2.14389 -2.46282 0.64714 -0.56144 2.54925 2.93902 -0.23347 -1.54690 2.61760 0.55710 1.26078 -0.85791 -2.91841 0.00992 -3.12592 -3.10009 0.04725 -3.13530 0.03699 -0.02507 -3.13597 -1.26459 0.81511 2.93786 1.87109 -2.33240 -0.20965 -0.03899 3.12449 3.10857 -0.01114 -1.96938 1.21316 2.23140 -0.86924 0.15009 -2.95055 -0.24885 3.02400 2.92347 -0.08687 -3.05470 0.03845 0.05812 -3.13192 3.02280 -0.16052 -0.24530 2.85456 0.05453 -3.12526 -2.96949 0.13390 -0.00625 -3.12917 3.10479 -0.01814 0.00785 -3.12621 3.12726 -0.00680 0.00689 3.12660 -3.08714 0.03257 0.01113 3.13149 -3.09036 0.03001 0.01495 -3.13419 3.13776 -0.01138 -0.04226 3.12057 3.12147 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.004483 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 8 3 6 11 4 9 5 10 8 18 19 7 12 8 13 14 20 15 21 22 23 24 16 25 17 26 15 27 28 17 29 30 1.268 1.4421 1.4224 1.4798 1.4204 1.4201 1.5127 1.4148 1.5307 1.1081 1.1011 1.4438 1.4314 1.4951 1.4256 1.41 1.0949 1.4113 1.0958 1.11 1.1035 1.1008 1.4049 1.092 1.4016 1.0953 1.4146 1.0956 1.0951 1.4163 1.0962 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 2 2 4 3 3 5 4 4 4 8 8 18 2 2 7 6 6 8 1 1 5 3 3 14 4 4 15 2 2 2 22 22 23 6 6 16 7 7 17 9 9 15 10 10 14 12 12 17 13 13 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 11 11 4 9 9 5 10 10 8 18 19 18 19 19 7 12 12 8 13 13 5 7 7 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 122.8619 115.7999 118.3166 120.4973 119.8181 119.6596 118.4895 119.3546 122.155 108.4319 109.5241 111.7789 109.2741 108.2196 109.5655 124.3001 118.1499 117.5278 125.6359 119.0466 114.929 120.3123 122.0805 117.5635 120.3559 120.0427 119.5782 120.9531 118.8266 120.2082 113.4886 109.7853 108.5185 108.3419 108.3915 108.1814 121.7753 120.0302 118.139 122.4115 116.2455 121.3058 120.119 119.6294 120.2428 119.506 120.1822 120.3104 120.6027 119.1244 120.261 118.4458 120.7525 120.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 3 3 11 11 3 3 3 6 6 6 2 2 9 9 2 2 4 4 3 3 3 10 10 10 3 3 5 5 4 4 18 18 19 19 2 2 12 12 2 2 7 7 6 6 13 13 6 6 8 8 3 3 20 20 4 4 21 21 6 6 25 25 7 7 26 26 9 9 27 27 12 12 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 3 6 6 6 6 11 11 11 11 11 11 4 4 4 4 9 9 9 9 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 4 9 4 9 7 12 7 12 22 23 24 22 23 24 5 10 5 10 14 20 14 20 8 18 19 8 18 19 15 21 15 21 1 7 1 7 1 7 8 13 8 13 16 25 16 25 1 5 1 5 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 10 28 10 28 13 30 13 58.9439 -122.8797 -141.0865 37.0899 -32.0825 146.1577 168.4227 -13.3371 -88.7044 149.898 31.8504 72.22 -49.1776 -167.2252 0.5455 -179.1201 -177.6338 2.7006 -179.627 2.1355 -1.4352 -179.6727 -72.4499 46.716 168.3372 107.2058 -133.6282 -12.0071 -2.2284 179.0303 178.1188 -0.6226 -112.7839 69.5695 127.8929 -49.7536 8.6444 -169.0021 -14.2875 173.249 167.4622 -5.0013 -175.0062 2.2338 3.3545 -179.4056 173.1447 -9.2531 -14.1193 163.4828 3.1287 -179.0666 -170.1207 7.6841 -0.353 -179.2805 177.8927 -1.0348 0.4505 -179.123 179.1746 -0.3989 0.3893 179.1386 -176.9009 1.8484 0.6534 179.4443 -177.0421 1.7488 0.8505 -179.5766 179.7714 -0.6557 -2.4364 178.7732 178.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.209397 0.000000 4.053048 1.421182 0.000000 3.264871 2.468213 1.406167 0.000000 2.383401 2.894726 2.510122 1.495278 0.000000 3.625613 1.423147 2.562080 3.192156 3.045240 0.000000 2.360387 2.514853 3.150885 3.190688 2.561303 1.415294 0.000000 1.228475 3.064218 3.059952 2.443533 1.500441 2.563950 1.486098 0.000000 5.200656 2.462919 1.411466 2.409997 3.788077 3.698537 4.416056 4.344263 0.000000 3.945637 3.750489 2.441079 1.404913 2.508187 4.550110 4.454425 3.475751 2.774132 0.000000 5.658202 1.472226 2.422457 3.631019 4.151802 2.475773 3.797469 4.483888 2.890339 4.770289 0.000000 4.740521 2.456358 3.775403 4.584745 4.426503 1.419158 2.398388 3.806560 4.690154 5.928609 2.842497 0.000000 2.767490 3.793222 4.537412 4.548060 3.754594 2.462592 1.410785 2.437443 5.745918 5.740794 4.923887 2.760950 0.000000 5.652086 3.748482 2.451238 2.795270 4.290398 4.917427 5.398364 4.997350 1.396471 2.403634 4.235305 6.008310 6.726438 0.000000 5.119890 4.250384 2.829306 2.430037 3.792586 5.263822 5.415178 4.646010 2.411236 1.391718 5.015506 6.533996 6.725148 1.388634 0.000000 4.959515 3.757420 4.990826 5.612508 5.207118 2.475592 2.792901 4.271922 5.958036 6.943604 4.232914 1.398568 2.392655 7.222436 7.651117 0.000000 4.146690 4.281081 5.301087 5.599405 4.938299 2.860453 2.437088 3.740262 6.405651 6.865311 5.103227 2.408408 1.389226 7.533621 7.734397 1.383456 0.000000 3.169833 2.816548 2.801307 2.152227 1.096498 2.979964 2.749106 2.146322 4.133183 3.263420 3.818085 4.232632 3.896589 4.805183 4.458445 5.051432 4.917433 0.000000 2.509888 3.975424 3.427781 2.155793 1.096806 4.110407 3.442795 2.118363 4.563996 2.606249 5.189916 5.472039 4.450711 4.793599 3.995226 6.153338 5.728341 1.747855 0.000000 5.993883 2.707170 2.176544 3.407154 4.680714 3.922640 4.881905 5.093877 1.088055 3.861553 2.672039 4.622092 6.128826 2.133723 3.381734 5.924013 6.574370 4.907798 5.542861 0.000000 3.917019 4.632808 3.426923 2.168081 2.719294 5.267293 4.926435 3.700744 3.861488 1.087409 5.715220 6.679176 6.103596 3.383185 2.141390 7.584959 7.339169 3.522606 2.355558 4.948743 0.000000 6.240138 2.127621 2.973723 4.327355 4.992486 2.932824 4.313289 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4.522810 5.072671 5.035613 0.000000 2.520602 3.955024 3.443540 2.176398 1.101109 4.132462 3.487248 2.146978 4.621841 2.689946 5.206197 5.509785 4.574134 4.877639 4.091838 6.226126 5.849612 1.804835 0.000000 6.241017 2.702813 2.184653 3.449213 4.704053 3.814765 4.778259 5.161863 1.094942 3.911997 2.642094 4.461826 5.950127 2.170524 3.436593 5.712319 6.364125 4.811244 5.584106 0.000000 3.949097 4.649179 3.434841 2.167415 2.766937 5.223895 4.818959 3.674375 3.913118 1.095839 5.798573 6.641305 5.985467 3.437542 2.179241 7.510500 7.237161 3.645695 2.444800 5.007812 0.000000 6.451706 2.175108 3.027218 4.395110 5.029624 2.927405 4.332436 5.235151 3.071796 5.438357 1.109968 2.884241 5.286793 4.445043 5.469142 4.206919 5.262783 4.698110 6.087514 2.436773 6.453703 0.000000 6.111285 2.124358 3.354376 4.394321 4.536653 2.708715 4.047613 4.863423 3.981130 5.651500 1.103478 2.710526 5.012690 5.333452 6.049327 4.017873 5.029679 3.851896 5.541879 3.741102 6.511477 1.794592 0.000000 6.315312 2.106270 2.551508 3.691746 4.345526 3.387893 4.612128 5.060443 2.717213 4.655081 1.100834 3.898095 5.845589 3.923718 4.757385 5.301671 6.152993 3.859459 5.262459 2.496751 5.608531 1.793014 1.785376 0.000000 5.867830 2.667265 4.004112 5.068151 5.134889 2.192276 3.457016 4.782705 4.620692 6.353237 2.422441 1.092039 3.890992 6.008919 6.759484 2.147913 3.425267 4.749170 6.219713 4.272537 7.209458 2.237950 2.205537 3.509209 0.000000 2.366305 4.672850 5.119503 4.879153 4.079534 3.443094 2.147830 2.572137 6.272607 5.844256 5.927867 3.894110 1.095309 7.057237 6.870053 3.428179 2.181676 4.434461 4.586629 6.747354 6.030981 6.305876 6.009771 6.748061 4.985730 0.000000 6.920409 4.646252 3.444983 3.931384 5.443294 5.724953 6.254973 6.116602 2.171599 3.437042 4.936795 6.658868 7.465066 1.095574 2.182329 7.810792 8.172178 5.880132 5.955953 2.492182 4.348005 4.916892 6.018406 4.510034 6.660962 8.008260 0.000000 6.014996 5.374708 3.932614 3.449482 4.738847 6.266419 6.275583 5.555725 3.441188 2.178316 6.157388 7.523702 7.481950 2.182627 1.095060 8.546457 8.532444 5.457063 4.786224 4.341786 2.513261 6.499556 7.120173 5.760726 7.838547 7.716793 2.519093 0.000000 6.120793 4.608423 5.838353 6.601713 6.319743 3.460620 3.936711 5.411154 6.603657 7.879945 4.808856 2.162055 3.420342 7.890521 8.459314 1.096154 2.184536 6.072831 7.299776 6.374806 8.572774 4.634410 4.494840 5.906536 2.453663 4.347363 8.584909 9.502928 0.000000 4.820736 5.390872 6.295017 6.568266 5.969920 3.974043 3.467645 4.631916 7.280689 7.711907 6.192763 3.444559 2.175095 8.336815 8.529118 2.188736 1.094409 6.012693 6.715555 7.391864 8.136832 6.268941 6.042840 7.228157 4.327101 2.530535 9.161600 9.475366 2.528939 0.000000 0.8151817 0.3982587 0.2975392 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 42591 LenC2= 7689 LenP2D= 26081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.07D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.127199683424 -708.112828444313 0.014371239111 -708.300126470759 -0.187298026446 -708.394864204957 -0.094737734198 -708.415371934098 -0.020507729140 -708.416601064903 -0.001229130806 -708.416792573398 -0.000191508494 -708.416819499601 -0.000026926203 -708.416822373707 -0.000002874106 -708.416903620798 -0.000081247091 -708.416903872164 -0.000000251365 -708.416903982422 -0.000000110258 -708.416904191683 -0.000000209262 -708.416904212317 -0.000000020633 -708.416904213762 -0.000000001445 -708.416904213952 -0.000000000190 -708.416904213974 -0.000000000021 -708.416904213940 0.000000000034 -708.416904214 18 7.056565828753e+02 -3.925183350744e+03 1.372576567565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56421941e-01 1.68260126e+00 6.39099998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003691553 -0.051687424 -0.021298955 0.005522034 0.006853883 0.012920074 -0.000056952 -0.008139787 -0.007612390 -0.001460296 -0.010395369 0.005091594 -0.004006164 -0.005106775 0.016754955 -0.005041216 0.006288357 -0.001846484 -0.008487834 -0.015328760 0.000715260 0.003891271 0.035667228 0.009789218 0.003275567 0.013168995 -0.002024217 0.001995221 -0.004947297 -0.000063113 0.003012088 0.006103242 0.000426521 0.000292164 0.017100573 0.002388171 0.004542655 -0.000849501 -0.002381234 -0.001122792 0.011394447 -0.002972052 -0.013176197 -0.009741433 -0.001809978 -0.005005421 0.015156468 0.002764845 0.013889704 -0.015221891 -0.003718836 0.003834723 0.007610637 0.003973709 -0.003169232 -0.003890392 -0.002491089 0.003388052 0.004723339 -0.000805238 0.001846297 -0.005253550 0.002692932 0.001599028 0.008911076 -0.003242172 0.007006652 -0.000756808 0.000220942 -0.005194029 -0.004513316 -0.002553517 -0.004177040 0.003715664 0.000980151 -0.006906049 -0.005340268 0.000165043 -0.003429032 0.004331728 -0.003281613 -0.005942394 -0.002734446 -0.001007088 0.003465018 0.005621926 -0.000548662 0.005922621 -0.002740544 -0.001226779 0.051687424 0.009484854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.430372571075 -708.430391216200 -0.000018645125 -708.430390851363 0.000000364837 -708.430391341219 -0.000000489855 -708.430391393229 -0.000000052010 -708.430391401110 -0.000000007881 -708.430391401663 -0.000000000553 -708.430391401670 -0.000000000007 -708.430391401651 0.000000000019 -708.430391402 9 7.048119352939e+02 -3.907425777736e+03 1.364196248487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740334 -14.047103 -9.980330 -9.965884 -9.954172 -9.941750 -9.924795 -9.917507 -9.916575 -9.915076 -9.913835 -9.911410 -9.911262 -9.910655 -9.907174 -9.905585 -9.904639 -0.936220 -0.890188 -0.788914 -0.774524 -0.725545 -0.695947 -0.691601 -0.674679 -0.652555 -0.625176 -0.586119 -0.553134 -0.546911 -0.527797 -0.511650 -0.468940 -0.463873 -0.440802 -0.434455 -0.428488 -0.411519 -0.406057 -0.396447 -0.392780 -0.388245 -0.381720 -0.362516 -0.357124 -0.349328 -0.343629 -0.329519 -0.323746 -0.320226 -0.310213 -0.307317 -0.299667 -0.273394 -0.234004 -0.233257 -0.227975 -0.193964 -0.181417 -0.084665 -0.045118 -0.041436 -0.032542 -0.003395 0.061721 0.078619 0.085248 0.086731 0.096717 0.110933 0.119770 0.122141 0.125329 0.132233 0.138720 0.142153 0.151643 0.158705 0.161555 0.166238 0.172937 0.177921 0.189646 0.208283 0.209925 0.219183 0.222332 0.233309 0.246240 0.251470 0.258808 0.260263 0.271073 0.284813 0.287355 0.294526 0.304847 0.312701 0.319164 0.326777 0.332137 0.336480 0.342487 0.352385 0.352809 0.359592 0.368311 0.369589 0.374451 0.380168 0.387908 0.394020 0.401962 0.402750 0.415066 0.421732 0.433240 0.438109 0.443549 0.449821 0.460152 0.465051 0.470492 0.476249 0.499596 0.513073 0.519094 0.531895 0.536566 0.552992 0.574820 0.596298 0.602006 0.617909 0.620794 0.624937 0.637593 0.648237 0.666058 0.697466 0.705951 0.720942 0.728253 0.752021 0.775117 0.816020 0.837547 0.853721 0.863782 0.899054 0.915397 0.928654 0.937963 0.955718 0.972479 0.985222 0.989726 0.998514 1.024761 1.045431 1.069020 1.094199 1.103808 1.105188 1.137200 1.149777 1.158692 1.169949 1.199982 1.220364 1.231687 1.275824 1.319747 1.351576 1.353856 1.467458 1.477920 1.568919 1.690204 22.262008 22.369962 22.515014 22.540266 22.552833 22.574711 22.579828 22.608540 22.656151 22.661391 22.673572 22.688623 22.706912 22.776796 22.781636 31.558727 41.557824 29.117167 22.046892 15.955797 15.956322 15.955339 15.957089 15.954089 15.953550 15.955528 15.954255 15.955815 15.953998 15.954679 15.955954 15.954194 15.953953 15.955437 2.599525 1.819291 1.509826 1.562267 1.523558 1.642828 1.616025 1.638995 1.597671 1.585889 1.596816 1.528972 1.461733 1.463406 1.378686 1.244065 1.474962 1.341547 1.185980 1.264798 1.279354 1.224511 1.299449 1.386361 1.277863 1.343902 1.410783 1.371417 1.408296 1.416536 1.228677 1.294687 1.429594 1.374273 1.504802 1.669201 1.281008 1.294254 1.218415 1.331934 2.077482 1.756272 1.734647 1.465248 1.470199 1.573322 1.743193 1.528897 1.414002 1.273658 1.488852 1.488751 1.370481 1.243163 1.283884 1.296534 1.207924 1.221485 1.219893 1.261019 1.233710 1.270310 1.265468 1.477525 1.959943 1.389348 1.211116 1.577122 1.216805 1.200080 1.170382 1.273660 1.551461 1.502791 1.607371 1.500200 1.402282 1.528216 1.519123 1.624162 1.479763 1.902980 1.845276 1.498014 1.610577 1.656975 1.829195 1.858597 1.759848 1.622209 1.814777 1.936282 2.165542 1.974413 1.617252 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85916 0.97513 0.86687 1.20402 1.07268 1.09040 0.40763 0.23808 0.37769 1.15912 0.83111 0.80663 0.77116 0.94256 0.97895 1.16242 0.06483 0.12724 0.40172 1.17437 0.81391 0.75874 0.36664 0.81906 0.91576 0.83830 0.02787 -0.03915 0.10390 1.17438 0.81387 0.75686 0.37782 0.88375 0.88746 0.81798 -0.01846 -0.12310 0.05299 1.17420 0.81408 0.72113 0.73701 0.88036 0.93848 0.89099 0.14440 0.23562 0.15956 1.17442 0.81386 0.76214 0.38452 0.83762 0.92995 0.78683 -0.00398 -0.06473 0.16939 1.17431 0.81388 0.74800 0.45596 0.90256 0.88313 0.83256 0.00073 -0.19504 0.19550 1.17463 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.224197 -0.245755 0.220601 0.376440 -0.695830 0.209981 0.188411 0.121907 -0.316959 -0.403657 -0.703638 -0.335283 -0.351148 -0.248734 -0.247102 -0.246169 -0.260444 0.243401 0.250823 0.242765 0.243739 0.221980 0.252176 0.256586 0.246268 0.280788 0.228745 0.231485 0.227624 0.235196 0.00000 -3.54804910e-01 1.93483514e+00 3.26733918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9018 4.9179 0.8305 5.0684 -87.6253 -98.8149 -99.8954 4.9593 0.2468 -0.7838 7.8199 -3.3697 -4.4502 4.9593 0.2468 -0.7838 8.8599 58.9645 -2.6223 -11.7631 -6.0822 -36.1190 -3.7466 -3.1684 0.7123 8.3249 -2978.2975 -1548.6976 -388.3534 34.2710 14.8071 46.3837 16.8217 6.1171 15.0278 -720.8397 -624.6156 -295.6458 -7.6139 -3.2875 -15.1463 0 -708.4303914 4.608E-9 2.895E-5 5.8139195,-2.5052985,-3.3086211,3.6871437,0.1834704,-0.5827525 C01 [X(C15H13N1O1)] -0.3548049 1.9348351 0.3267339 @ -0.000002147 -0.000046609 -0.000008988 0.000017005 -0.000042274 0.000016406 0.000003959 0.000026566 -0.000011742 -0.000008377 0.000016928 -0.000004194 -0.000011353 -0.000046442 0.000065174 -0.000007173 -0.000012457 0.000016976 -0.000075412 -0.000018470 0.000036872 0.000044707 0.000121583 -0.000007990 -0.000041317 -0.000023020 -0.000015209 -0.000026668 0.000031382 -0.000019530 0.000002473 0.000050116 0.000059715 0.000042944 -0.000050945 -0.000016688 0.000097202 0.000026507 -0.000031443 0.000022300 -0.000008230 0.000008058 0.000024574 0.000002288 0.000005702 -0.000019415 0.000010278 0.000006505 -0.000044131 -0.000018409 -0.000012408 -0.000007206 -0.000004999 -0.000046196 0.000012878 0.000016281 -0.000027310 0.000001048 -0.000005973 0.000008311 0.000000766 0.000003076 -0.000011001 -0.000002318 -0.000011436 0.000003026 -0.000013847 -0.000014362 -0.000027490 0.000014459 -0.000005800 -0.000013462 -0.000011070 0.000008887 -0.000011388 -0.000011748 -0.000003429 -0.000010558 0.000004333 -0.000004360 0.000014075 0.000017395 0.000006546 0.000009656 -0.000009752 -0.000007027 0.000000100 -0.000014110 0.000003805 0.000025021 210.1665999999999 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078620 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15934.inp" -scrdir="/scratch/" chk=000078620-Freq.chk nprocshared=8 mem=31GB #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 000078620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000030 0.007028 0.001834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531173e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.9871968862 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.378734 0.000000 4.241091 1.442138 0.000000 3.389914 2.485248 1.420406 0.000000 2.431077 2.875183 2.521037 1.512703 0.000000 3.754063 1.422419 2.515791 3.167001 3.056930 0.000000 2.420112 2.534220 3.090832 3.127757 2.587762 1.443759 0.000000 1.267989 3.130835 3.118566 2.468929 1.530720 2.614415 1.495121 0.000000 5.442651 2.476564 1.420149 2.455762 3.829057 3.615424 4.321899 4.418170 0.000000 4.057755 3.772007 2.447359 1.414823 2.562827 4.501197 4.347424 3.483297 2.817326 0.000000 5.827390 1.479785 2.475305 3.699978 4.176466 2.491968 3.846467 4.568631 2.910577 4.851460 0.000000 4.875375 2.448136 3.727717 4.568387 4.451283 1.431413 2.458390 3.867600 4.576284 5.880549 2.815743 0.000000 2.793123 3.804169 4.459007 4.491516 3.839380 2.472960 1.425631 2.462647 5.594302 5.613400 4.958180 2.799751 0.000000 5.885429 3.769885 2.455377 2.835827 4.347864 4.833164 5.278355 5.058059 1.410009 2.441232 4.280813 5.893824 6.537384 0.000000 5.295483 4.279652 2.837566 2.459202 3.857631 5.196024 5.290651 4.679421 2.447655 1.411345 5.093485 6.450914 6.546134 1.414607 0.000000 5.051779 3.750019 4.918952 5.576913 5.254849 2.478058 2.840737 4.317248 5.797390 6.854740 4.218090 1.404936 2.421090 7.043862 7.506733 0.000000 4.192511 4.297363 5.227848 5.558037 5.023856 2.879732 2.477716 3.778790 6.237657 6.750156 5.132372 2.450660 1.401637 7.328994 7.553977 1.416307 0.000000 3.183122 2.650781 2.723569 2.153238 1.108063 2.917180 2.785463 2.165793 4.081062 3.346663 3.711756 4.180389 4.034681 4.809773 4.522810 5.072671 5.035613 0.000000 2.520602 3.955024 3.443541 2.176398 1.101109 4.132462 3.487249 2.146979 4.621842 2.689946 5.206198 5.509786 4.574134 4.877639 4.091838 6.226126 5.849613 1.804835 0.000000 6.241017 2.702814 2.184652 3.449213 4.704053 3.814766 4.778259 5.161864 1.094942 3.911996 2.642094 4.461826 5.950127 2.170523 3.436593 5.712319 6.364124 4.811243 5.584106 0.000000 3.949097 4.649179 3.434841 2.167415 2.766938 5.223896 4.818959 3.674375 3.913117 1.095839 5.798573 6.641305 5.985467 3.437543 2.179241 7.510500 7.237161 3.645695 2.444800 5.007812 0.000000 6.451706 2.175109 3.027218 4.395110 5.029624 2.927406 4.332436 5.235151 3.071796 5.438357 1.109968 2.884241 5.286794 4.445043 5.469142 4.206919 5.262783 4.698110 6.087515 2.436774 6.453703 0.000000 6.111286 2.124358 3.354376 4.394321 4.536652 2.708715 4.047612 4.863424 3.981131 5.651500 1.103477 2.710526 5.012691 5.333452 6.049327 4.017873 5.029679 3.851896 5.541880 3.741103 6.511477 1.794592 0.000000 6.315313 2.106271 2.551509 3.691747 4.345526 3.387894 4.612128 5.060444 2.717215 4.655081 1.100834 3.898094 5.845590 3.923718 4.757385 5.301671 6.152993 3.859459 5.262460 2.496752 5.608532 1.793013 1.785375 0.000000 5.867830 2.667265 4.004112 5.068151 5.134888 2.192276 3.457016 4.782705 4.620692 6.353237 2.422441 1.092039 3.890993 6.008919 6.759484 2.147913 3.425267 4.749170 6.219713 4.272537 7.209458 2.237950 2.205537 3.509209 0.000000 2.366305 4.672850 5.119503 4.879154 4.079534 3.443094 2.147830 2.572137 6.272607 5.844257 5.927867 3.894110 1.095308 7.057238 6.870053 3.428179 2.181675 4.434461 4.586629 6.747354 6.030981 6.305876 6.009771 6.748061 4.985730 0.000000 6.920410 4.646252 3.444984 3.931384 5.443294 5.724954 6.254973 6.116602 2.171599 3.437042 4.936796 6.658868 7.465066 1.095574 2.182330 7.810792 8.172177 5.880132 5.955954 2.492182 4.348005 4.916893 6.018407 4.510035 6.660963 8.008260 0.000000 6.014996 5.374708 3.932614 3.449482 4.738848 6.266419 6.275583 5.555725 3.441188 2.178316 6.157388 7.523702 7.481951 2.182627 1.095060 8.546457 8.532444 5.457063 4.786224 4.341786 2.513261 6.499556 7.120173 5.760727 7.838547 7.716794 2.519093 0.000000 6.120793 4.608423 5.838353 6.601713 6.319743 3.460620 3.936711 5.411154 6.603657 7.879945 4.808856 2.162055 3.420342 7.890520 8.459313 1.096154 2.184537 6.072832 7.299777 6.374806 8.572774 4.634410 4.494840 5.906536 2.453663 4.347363 8.584909 9.502929 0.000000 4.820737 5.390872 6.295017 6.568267 5.969920 3.974043 3.467646 4.631917 7.280689 7.711908 6.192764 3.444559 2.175096 8.336816 8.529118 2.188736 1.094409 6.012694 6.715556 7.391864 8.136833 6.268942 6.042840 7.228157 4.327101 2.530535 9.161600 9.475367 2.528939 0.000000 C15H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,15,17,14,16,10,13,9,12,5,4,7,3,6,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s3;s4;s2;s6;s7;s9;s10s14;s12;s13s16;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8151816 0.3982587 0.2975393 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= 8256 NPrTT= 42591 LenC2= 7689 LenP2D= 26081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.07D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.156760988025 -708.097603733049 0.059157254976 -708.303103050155 -0.205499317106 -708.406374948840 -0.103271898685 -708.427539046582 -0.021164097742 -708.430019564864 -0.002480518282 -708.430400171449 -0.000380606585 -708.430436529528 -0.000036358079 -708.430441413632 -0.000004884104 -708.430393565383 0.000047848249 -708.430393505951 0.000000059432 -708.430394017628 -0.000000511677 -708.430394175353 -0.000000157725 -708.430394214820 -0.000000039467 -708.430394219223 -0.000000004403 -708.430394219275 -0.000000000052 -708.430394219334 -0.000000000059 -708.430394219353 -0.000000000019 -708.430394219 18 7.048119188353e+02 -3.907425783157e+03 1.364196273216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201973. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 5.72D+02 1.38D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.68D+02 1.53D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 7.44D-01 6.66D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 3.15D-04 1.30D-03. 69 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 5.85D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 4.97D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.30D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.412 4.518 185.912 0.051 2.737 96.441 421.411 9.845 439.422 1.179 1.088 170.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1467.800S 2017-06-13T08:53:44.000+02:00 -18.74033 -14.04710 -9.98033 -9.96588 -9.95417 -9.94175 -9.92480 -9.91751 -9.91657 -9.91507 -9.91383 -9.91141 -9.91126 -9.91066 -9.90717 -9.90559 -9.90464 -0.93622 -0.89019 -0.78892 -0.77452 -0.72554 -0.69595 -0.69160 -0.67468 -0.65255 -0.62518 -0.58612 -0.55313 -0.54691 -0.52780 -0.51165 -0.46894 -0.46387 -0.44080 -0.43446 -0.42849 -0.41152 -0.40606 -0.39645 -0.39278 -0.38824 -0.38172 -0.36252 -0.35712 -0.34933 -0.34363 -0.32952 -0.32375 -0.32023 -0.31021 -0.30732 -0.29967 -0.27339 -0.23400 -0.23326 -0.22798 -0.19396 -0.18142 -0.08466 -0.04512 -0.04144 -0.03254 -0.00339 0.06172 0.07862 0.08525 0.08673 0.09672 0.11093 0.11977 0.12214 0.12533 0.13223 0.13872 0.14215 0.15164 0.15870 0.16156 0.16624 0.17294 0.17792 0.18965 0.20829 0.20993 0.21919 0.22233 0.23331 0.24624 0.25147 0.25881 0.26027 0.27108 0.28483 0.28736 0.29452 0.30485 0.31271 0.31916 0.32678 0.33215 0.33648 0.34248 0.35239 0.35281 0.35960 0.36831 0.36959 0.37445 0.38017 0.38791 0.39402 0.40196 0.40276 0.41507 0.42173 0.43324 0.43811 0.44356 0.44982 0.46016 0.46505 0.47049 0.47625 0.49960 0.51308 0.51910 0.53191 0.53658 0.55301 0.57482 0.59629 0.60200 0.61791 0.62079 0.62494 0.63759 0.64823 0.66605 0.69746 0.70595 0.72094 0.72825 0.75201 0.77511 0.81602 0.83756 0.85372 0.86378 0.89905 0.91540 0.92866 0.93797 0.95572 0.97248 0.98523 0.98973 0.99851 1.02476 1.04544 1.06902 1.09420 1.10381 1.10518 1.13721 1.14978 1.15869 1.16995 1.19998 1.22036 1.23168 1.27583 1.31975 1.35158 1.35386 1.46746 1.47792 1.56892 1.69021 22.26201 22.36996 22.51501 22.54026 22.55283 22.57471 22.57983 22.60854 22.65615 22.66139 22.67357 22.68862 22.70691 22.77680 22.78164 31.55873 41.55782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.224214 -0.245751 0.220600 0.376474 -0.695906 0.209941 0.188465 0.121948 -0.316973 -0.403676 -0.703653 -0.335261 -0.351150 -0.248730 -0.247098 -0.246172 -0.260436 0.243432 0.250831 0.242763 0.243741 0.221977 0.252173 0.256585 0.246262 0.280782 0.228744 0.231482 0.227629 0.235193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.224214 -0.245751 0.220600 0.376474 -0.201643 0.209941 0.188465 0.121948 -0.074210 -0.159935 0.027081 -0.088999 -0.070368 -0.019986 -0.015617 -0.018543 -0.025243 0.00000 3.46226398e-01 -1.92831431e+00 3.71336904e-01 2.36412006e+02 4.51765384e+00 1.85912456e+02 5.08599314e-02 2.73744427e+00 9.64407088e+01 -5.4903 -0.0007 -0.0006 -0.0004 8.2288 12.5765 50.6901 78.8940 115.2884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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