Gaussian 09 GINC-KIMIK2121 CBGUSER 000151952 EM64L-G09RevD.01 2-Sep-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 224.17329999999987 0 1 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31756.inp" -scrdir="/scratch/" chk=000151952.chk nprocshared=8 mem=21GB #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 000151952 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 4 22 23 7 10 26 5 7 19 6 20 21 8 9 11 24 12 25 14 15 13 27 13 28 29 16 30 17 31 18 32 18 33 34 1.2284 1.4646 1.0192 1.0192 1.3923 1.4147 1.0177 1.5369 1.531 1.0962 1.5108 1.0985 1.0992 1.3854 1.3855 1.3948 1.0861 1.3949 1.0861 1.3854 1.3853 1.3948 1.0861 1.3948 1.0861 1.0861 1.3949 1.0864 1.3948 1.0797 1.3948 1.086 1.395 1.0862 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 22 7 7 10 2 2 2 5 5 7 4 4 4 6 6 20 5 5 8 1 1 3 6 6 11 6 6 12 3 3 14 8 8 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 23 10 26 26 5 7 19 7 19 19 6 20 21 20 21 21 8 9 9 3 4 4 11 24 24 12 25 25 14 15 15 13 27 27 13 28 28 12 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 110.0962 109.8946 106.707 127.6252 117.5568 114.8169 110.5477 106.9652 108.032 110.9656 110.2022 110.0351 112.9665 109.8984 110.3831 109.1511 108.7155 105.4407 119.3097 119.3153 121.375 127.0171 121.537 111.4242 119.314 121.3833 119.3017 119.302 121.2001 119.4977 119.2906 119.3197 121.3897 120.0015 120.0002 119.9983 120.0044 120.0007 119.9949 120.003 120.0013 119.9957 119.3046 121.2763 119.4191 119.3046 125.1594 115.5358 119.999 120.0054 119.9956 120.0027 120.089 119.9084 119.9995 119.9979 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 22 23 23 23 10 10 26 26 7 7 26 26 2 2 2 7 7 7 19 19 19 2 2 5 5 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 3 3 15 15 3 3 14 14 8 8 27 27 9 9 28 28 10 10 30 30 10 10 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 7 19 5 7 19 1 4 1 4 14 15 14 15 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 16 30 16 30 17 31 17 31 12 29 12 29 11 29 11 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -60.1504 60.7705 179.1946 -177.4052 -56.4844 61.9398 -1.6922 179.9974 178.7031 0.3927 179.9978 -0.0279 -0.3883 179.586 -179.0999 -56.9375 58.9465 62.3885 -175.4491 -59.5651 -59.7476 62.4148 178.2988 -33.5342 144.883 87.1208 -94.4621 -150.6458 27.7714 -89.9741 89.994 147.4455 -32.5863 32.9119 -147.1199 179.9822 -0.3687 0.0148 179.6638 -179.9842 -0.1385 -0.0168 179.8289 -0.0069 179.9785 -179.6633 0.3221 0.0109 179.9531 -179.8375 0.1047 179.9832 0.048 0.0095 -179.9258 -179.9732 -0.1792 0.0005 179.7945 0.0013 -179.9732 -179.9841 0.0414 -0.0034 179.9712 -179.9455 0.029 -0.0095 -179.9788 179.9269 -0.0423 -0.0104 179.9483 -179.8238 0.135 -0.0003 -179.9739 179.969 -0.0047 0.0103 179.9839 -179.9485 0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9032 LenP2D= 29759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00187 0.00326 0.00381 0.01200 0.01598 0.01653 0.01936 0.02057 0.02155 0.02156 0.02156 0.02157 0.02157 0.02160 0.02162 0.02168 0.02180 0.02185 0.02211 0.02219 0.02230 0.02241 0.02258 0.02331 0.03602 0.03877 0.04102 0.04689 0.05483 0.05703 0.06192 0.09104 0.12695 0.14866 0.15878 0.15974 0.15990 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16008 0.16023 0.16230 0.17297 0.19100 0.21954 0.21994 0.22002 0.22009 0.23023 0.23273 0.23618 0.23986 0.24815 0.24906 0.25247 0.27376 0.30300 0.33543 0.33769 0.33934 0.34263 0.35218 0.35245 0.35259 0.35263 0.35268 0.35270 0.35274 0.35342 0.35476 0.35630 0.37521 0.38498 0.42357 0.42434 0.42763 0.43086 0.44405 0.44690 0.44852 0.45453 0.46134 0.46363 0.46485 0.46500 0.47380 0.47694 0.47739 0.50517 0.56180 0.86087 RFO step: Lambda=-3.71240938D-09. 1 2 0.00036026 0.00000004 0.00000003 0.00000001 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 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39965 2.78100 1.94679 1.94272 2.62491 2.69440 1.93637 2.96007 2.94841 2.09381 2.87379 2.08866 2.09140 2.68046 2.68629 2.67169 2.07248 2.67085 2.07481 2.68618 2.68498 2.67245 2.07051 2.67443 2.07121 2.07052 2.66275 2.07482 2.66843 2.06227 2.67369 2.07048 2.67148 2.07098 2.06964 1.92905 1.96118 1.90617 2.25361 2.01631 2.00872 1.90776 1.95261 1.88467 1.92483 1.88138 1.91081 1.98808 1.83477 1.89092 1.93676 1.93369 1.87370 2.12016 2.09702 2.06578 2.17108 2.10664 2.00544 2.11041 2.08219 2.09057 2.11086 2.08338 2.08876 2.04668 2.14634 2.09012 2.09759 2.09061 2.09498 2.09578 2.09268 2.09467 2.08595 2.09863 2.09859 2.09920 2.09090 2.09306 2.08078 2.08303 2.11936 2.09925 2.08607 2.09786 2.11610 2.07540 2.09168 2.08090 2.10002 2.10226 -1.27113 0.86595 2.96981 2.87782 -1.26828 0.83558 -0.02070 3.11332 -3.05382 0.08020 -3.04864 0.10236 -0.01513 3.13588 -2.95560 -0.83173 1.16716 1.17395 -2.98536 -0.98647 -0.91129 1.21258 -3.07171 -0.46878 2.68009 1.65854 -1.47578 -2.55734 0.59152 -1.86184 1.25668 2.35497 -0.80970 0.27528 -2.88939 3.11564 -0.01890 -0.00327 -3.13782 -3.11431 0.04786 0.00491 -3.11610 -0.00130 -3.14058 3.13321 -0.00607 -0.00198 -3.13179 3.11897 -0.01083 -3.12706 0.02259 0.00544 -3.12810 3.12677 -0.02077 -0.00518 3.13047 0.00430 3.13874 -3.13961 -0.00516 -0.00267 -3.13712 3.12712 -0.00733 -0.00141 -3.14091 3.13212 -0.00738 0.00096 -3.14103 -3.13456 0.00664 -0.00281 3.14100 3.13668 -0.00270 0.00304 -3.14077 -3.13815 0.00123 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00052 0.00043 0.00040 0.00055 0.00047 0.00044 -0.00013 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00007 -0.00007 -0.00019 -0.00018 -0.00012 -0.00017 -0.00015 -0.00010 -0.00014 -0.00012 -0.00007 -0.00022 -0.00022 -0.00023 -0.00024 -0.00020 -0.00020 -0.00009 -0.00008 -0.00017 -0.00017 -0.00013 -0.00013 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 2.39964 2.78103 1.94679 1.94272 2.62492 2.69440 1.93637 2.95998 2.94845 2.09380 2.87382 2.08867 2.09141 2.68046 2.68631 2.67170 2.07249 2.67085 2.07481 2.68619 2.68498 2.67245 2.07051 2.67444 2.07121 2.07052 2.66276 2.07483 2.66843 2.06228 2.67369 2.07048 2.67149 2.07099 2.06964 1.92904 1.96115 1.90617 2.25358 2.01630 2.00874 1.90779 1.95261 1.88466 1.92474 1.88146 1.91079 1.98806 1.83486 1.89093 1.93673 1.93364 1.87370 2.12017 2.09701 2.06578 2.17109 2.10664 2.00542 2.11041 2.08218 2.09057 2.11086 2.08339 2.08876 2.04669 2.14634 2.09012 2.09758 2.09061 2.09499 2.09578 2.09268 2.09467 2.08595 2.09863 2.09858 2.09920 2.09090 2.09306 2.08078 2.08301 2.11938 2.09926 2.08605 2.09787 2.11611 2.07539 2.09169 2.08090 2.10002 2.10226 -1.27062 0.86638 2.97021 2.87837 -1.26782 0.83601 -0.02083 3.11319 -3.05382 0.08020 -3.04858 0.10243 -0.01520 3.13581 -2.95580 -0.83191 1.16703 1.17379 -2.98551 -0.98657 -0.91143 1.21246 -3.07178 -0.46899 2.67986 1.65831 -1.47602 -2.55754 0.59132 -1.86192 1.25659 2.35480 -0.80986 0.27515 -2.88952 3.11567 -0.01888 -0.00325 -3.13779 -3.11433 0.04786 0.00489 -3.11610 -0.00131 -3.14061 3.13320 -0.00610 -0.00198 -3.13179 3.11895 -0.01086 -3.12704 0.02259 0.00545 -3.12811 3.12677 -0.02082 -0.00517 3.13042 0.00429 3.13874 -3.13960 -0.00514 -0.00266 -3.13711 3.12714 -0.00732 -0.00143 -3.14091 3.13211 -0.00736 0.00095 -3.14105 -3.13451 0.00667 -0.00279 3.14101 3.13668 -0.00271 0.00304 -3.14077 -3.13814 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001289 0.000360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.639050e-09 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 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 4 22 23 7 10 26 5 7 19 6 20 21 8 9 11 24 12 25 14 15 13 27 13 28 29 16 30 17 31 18 32 18 33 34 1.2698 1.4716 1.0302 1.028 1.389 1.4258 1.0247 1.5664 1.5602 1.108 1.5207 1.1053 1.1067 1.4184 1.4215 1.4138 1.0967 1.4134 1.0979 1.4215 1.4208 1.4142 1.0957 1.4152 1.096 1.0957 1.4091 1.0979 1.4121 1.0913 1.4149 1.0956 1.4137 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 22 7 7 10 2 2 2 5 5 7 4 4 4 6 6 20 5 5 8 1 1 3 6 6 11 6 6 12 3 3 14 8 8 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 23 10 26 26 5 7 19 7 19 19 6 20 21 20 21 21 8 9 9 3 4 4 11 24 24 12 25 25 14 15 15 13 27 27 13 28 28 12 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 110.5267 112.3671 109.2155 129.1222 115.526 115.0912 109.3065 111.8761 107.9834 110.2846 107.7952 109.4816 113.9089 105.1245 108.3417 110.9682 110.7921 107.355 121.4765 120.1501 118.3606 124.3937 120.7013 114.9035 120.9174 119.3007 119.7807 120.9431 119.369 119.6774 117.2664 122.9763 119.7552 120.1828 119.7833 120.0338 120.0791 119.9017 120.0158 119.5162 120.2424 120.2401 120.2754 119.7996 119.9234 119.2197 119.3489 121.4304 120.2784 119.5227 120.1988 121.2436 118.9119 119.8445 119.2268 120.3223 120.4507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 22 22 22 23 23 23 10 10 26 26 7 7 26 26 2 2 2 7 7 7 19 19 19 2 2 5 5 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 3 3 15 15 3 3 14 14 8 8 27 27 9 9 28 28 10 10 30 30 10 10 31 31 14 14 32 32 15 15 33 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 7 19 5 7 19 1 4 1 4 14 15 14 15 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 16 30 16 30 17 31 17 31 12 29 12 29 11 29 11 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -72.8306 49.6155 170.1576 164.8867 -72.6672 47.8749 -1.186 178.38 -174.9712 4.5948 -174.6745 5.865 -0.867 179.6725 -169.3437 -47.6549 66.8731 67.2626 -171.0486 -56.5206 -52.213 69.4757 -175.9963 -26.8589 153.5576 95.0274 -84.5562 -146.5248 33.8917 -106.6754 72.0022 134.93 -46.3923 15.7725 -165.5499 178.513 -1.0831 -0.1876 -179.7837 -178.4371 2.742 0.2813 -178.5396 -0.0743 -179.9422 179.5199 -0.348 -0.1133 -179.4381 178.704 -0.6208 -179.1671 1.2943 0.3116 -179.227 179.1508 -1.1899 -0.2968 179.3625 0.2462 179.8368 -179.8863 -0.2956 -0.1532 -179.7439 179.1708 -0.4199 -0.0808 -179.961 179.4572 -0.423 0.0551 -179.9678 -179.5968 0.3803 -0.1608 179.9661 179.7186 -0.1546 0.1742 -179.9529 -179.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.716218 0.000000 2.346625 3.563408 0.000000 2.412502 1.464597 2.416485 0.000000 3.228275 2.467229 3.276281 1.536903 0.000000 3.913007 3.821325 3.194578 2.540956 1.510766 0.000000 1.228396 2.407791 1.392257 1.530972 2.527797 3.047400 0.000000 3.859010 4.628129 3.217989 3.352136 2.500182 1.385394 3.235415 0.000000 5.099770 4.617151 3.932543 3.352460 2.500339 1.385494 4.073332 2.416111 0.000000 2.998885 4.830064 1.414683 3.795425 4.569682 4.285850 2.518842 3.921094 4.998845 0.000000 5.034826 5.935095 3.976160 4.578307 3.781949 2.399382 4.368701 1.394826 2.789834 4.358448 0.000000 6.038601 5.926600 4.573737 4.578591 3.782076 2.399411 5.020909 2.789682 1.394930 5.348725 2.415893 0.000000 6.011244 6.486702 4.592515 5.081714 4.281286 2.770520 5.143517 2.415867 2.416061 5.060874 1.394756 1.394835 0.000000 4.366755 5.941779 2.416272 4.797907 5.490284 4.922600 3.741460 4.546657 5.326015 1.385396 4.599538 5.371163 5.024339 0.000000 2.831844 5.225431 2.416532 4.445154 5.206211 5.107288 2.944873 4.543480 6.040920 1.385282 5.063853 6.441348 6.005471 2.416101 0.000000 5.321554 7.183340 3.690882 6.105521 6.779355 6.171715 4.914749 5.606263 6.600375 2.399342 5.486798 6.499120 5.958911 1.394912 2.789877 0.000000 4.155568 6.602990 3.690918 5.832269 6.551245 6.319806 4.339053 5.603460 7.189472 2.399140 5.881244 7.407912 6.806419 2.789761 1.394792 2.416074 0.000000 5.236348 7.466459 4.185072 6.540277 7.235163 6.778202 5.154545 6.065768 7.431406 2.770389 6.068069 7.433176 6.786015 2.415972 2.416083 1.394826 1.395023 0.000000 3.245619 2.083441 2.492180 1.096223 2.174260 2.797527 2.166916 3.782340 3.164542 3.883027 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85924 0.96957 0.83898 1.23716 1.12678 1.04875 0.38693 0.33679 0.27938 1.15936 0.83101 0.84227 0.78265 1.15651 0.90855 1.00598 0.42966 0.17831 0.20440 1.15913 0.83104 0.82247 0.76301 1.00994 1.04985 1.06691 0.20138 0.24842 0.30741 1.17432 0.81400 0.73240 0.58904 0.87711 0.81415 0.92246 0.09517 0.06430 0.23846 1.17422 0.81410 0.72351 0.68457 0.89811 0.87643 0.92131 0.19369 0.09913 0.20084 1.17434 0.81393 0.75594 0.35882 0.82676 0.91253 0.87577 0.04870 -0.16102 -0.08995 1.17449 0.81398 0.78640 0.25368 0.90257 0.80130 0.80342 0.08009 0.16019 0.09085 1.17434 0.81398 0.75370 0.53032 0.82538 0.93457 0.88276 0.19669 0.07124 0.20662 1.17434 0.81401 0.75068 0.53711 0.83033 0.93123 0.88199 0.22501 0.08762 0.21531 1.17433 0.81403 0.77052 0.24363 0.82437 0.88772 0.89660 -0.07586 -0.03283 -0.01762 1.17438 0.81410 0.75625 0.51206 0.81811 0.93105 0.87566 0.19734 0.02024 0.14366 1.17438 0.81411 0.75589 0.50624 0.81782 0.92992 0.87695 0.18843 0.02655 0.14660 1.17438 0.81414 0.75491 0.51829 0.81693 0.94544 0.86509 0.14757 0.14897 0.06212 1.17428 0.81409 0.74748 0.52778 0.91422 0.87332 0.87222 0.17561 0.14418 0.21449 1.17428 0.81405 0.75184 0.52861 0.89825 0.90113 0.86176 0.04026 0.20270 0.17749 1.17438 0.81413 0.75719 0.50069 0.89199 0.87521 0.85657 0.01779 0.18188 0.13745 1.17439 0.81407 0.75591 0.52603 0.90469 0.86017 0.85690 0.08787 0.08548 0.18166 1.17436 0.81415 0.75448 0.51162 0.91273 0.86711 0.85107 0.16349 0.11045 0.09634 0.52287 0.22735 0.51335 0.24074 0.51468 0.25998 0.50379 0.21358 0.50959 0.22707 0.51989 0.22062 0.52068 0.22763 0.49816 0.19147 0.52044 0.24439 0.52090 0.24736 0.52028 0.24479 0.51955 0.24839 0.51124 0.17597 0.52039 0.24803 0.52062 0.24652 0.52051 0.24688 0.1897 2.4467 -1.6693 2.9680 -105.7028 -106.5558 -101.1187 -0.4276 2.9938 -2.2617 -1.2437 -2.0967 3.3404 -0.4276 2.9938 -2.2617 48.3062 39.9803 -0.1608 16.7651 27.5781 5.9814 0.6097 6.6608 -3.0851 9.5646 -3821.3507 -2011.3555 -507.7104 28.4510 118.8265 -131.2407 -17.5715 -2.4511 1.8770 -1043.1162 -728.8710 -424.2361 -91.8203 -54.3929 -12.9207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827928 0.000000 2.352586 3.713273 0.000000 2.463716 1.471643 2.487762 0.000000 3.347145 2.478638 3.259015 1.566404 0.000000 4.135201 3.844752 3.196871 2.587882 1.520745 0.000000 1.269838 2.512192 1.389044 1.560229 2.565636 3.149602 0.000000 4.388032 4.862275 3.441020 3.591140 2.564620 1.418440 3.612766 0.000000 5.170873 4.509818 3.782361 3.272344 2.550486 1.421525 4.013953 2.438917 0.000000 3.006651 5.004259 1.425817 3.877227 4.558140 4.311352 2.541992 4.162727 4.880504 0.000000 5.551350 6.147122 4.182973 4.790789 3.864664 2.464049 4.714537 1.413798 2.820362 4.613365 0.000000 6.189351 5.871313 4.467628 4.555797 3.855616 2.466663 5.028520 2.822275 1.413354 5.270350 2.444382 0.000000 6.355739 6.578050 4.645674 5.189660 4.374024 2.853605 5.327906 2.451372 2.450617 5.149873 1.414202 1.415249 0.000000 4.401126 6.134286 2.431157 4.874416 5.398753 4.786171 3.767261 4.516966 5.047365 1.421463 4.534364 5.062843 4.813717 0.000000 2.935080 5.478726 2.501402 4.616641 5.357513 5.348526 3.079925 5.073564 6.119915 1.420830 5.624244 6.584483 6.360672 2.458456 0.000000 5.402368 7.415904 3.732006 6.213210 6.729045 6.091484 4.983809 5.639056 6.371795 2.454714 5.487852 6.238699 5.801923 1.409068 2.837062 0.000000 4.297718 6.885820 3.771936 6.012089 6.694110 6.536806 4.486464 6.087526 7.242693 2.443667 6.407976 7.515098 7.125871 2.815620 1.412072 2.439991 0.000000 5.369579 7.748744 4.263422 6.703563 7.298623 6.867789 5.283330 6.344860 7.365413 2.839087 6.363170 7.382039 6.899128 2.449012 2.462369 1.414853 1.413689 0.000000 3.291265 2.097675 2.610959 1.107995 2.177637 2.757835 2.194320 3.932164 2.930070 4.013848 4.918250 4.158492 5.014861 4.775615 4.973040 6.159593 6.310396 6.825854 0.000000 4.213980 2.559868 4.225611 2.139788 1.105269 2.176523 3.479151 3.369164 2.782868 5.580916 4.566602 4.152590 4.884716 6.380459 6.402882 7.740907 7.757813 8.357027 2.504628 0.000000 3.137926 2.766284 3.632469 2.183922 1.106724 2.175405 2.752999 2.677670 3.456709 4.766551 4.084550 4.634269 4.888308 5.740888 5.318455 6.972755 6.629676 7.366805 3.083012 1.782194 0.000000 2.514369 1.030196 4.013478 2.071291 2.792894 4.232900 2.654332 5.032001 5.136716 5.166393 6.393209 6.475814 7.018239 6.419826 5.403458 7.620136 6.790683 7.788795 2.962343 2.991967 2.657974 0.000000 3.109804 1.028042 3.941234 2.091423 3.386857 4.624790 2.855540 5.664869 5.124663 5.151573 6.881985 6.443016 7.220866 6.270261 5.573843 7.511233 6.943114 7.811069 2.352052 3.459595 3.754674 1.677888 0.000000 4.017263 4.873766 3.599824 3.761667 2.770314 2.176550 3.547753 1.096711 3.433844 4.185933 2.177576 3.918970 3.442967 4.755231 4.810730 5.766567 5.808572 6.240172 4.365237 3.659775 2.435301 4.815209 5.722372 0.000000 5.442269 4.235989 4.186414 3.214890 2.747785 2.181077 4.263386 3.434843 1.097941 5.414118 3.918125 2.177077 3.443061 5.647986 6.653174 7.016709 7.840947 8.012390 2.628607 2.633472 3.798503 5.014673 4.741672 4.342423 0.000000 3.221043 3.916940 1.024684 2.537154 3.118784 2.735103 2.050879 3.162738 2.982076 2.078953 3.734612 3.581625 3.921757 2.533922 3.380878 3.940050 4.522597 4.758452 2.302950 3.979027 3.749248 4.415846 4.173151 3.630621 3.370702 0.000000 6.052832 6.985877 4.796246 5.653394 4.739839 3.452330 5.371495 2.176741 3.916013 4.956584 1.095667 3.439144 2.179800 4.789502 5.798766 5.507828 6.394894 6.278709 5.875077 5.495561 4.771380 7.122201 7.732737 2.502762 5.013763 4.493313 0.000000 7.073452 6.553409 5.240451 5.300545 4.727515 3.456252 5.861774 3.918257 2.177924 6.018142 3.439169 1.096038 2.180857 5.662834 7.388764 6.791621 8.273466 8.029725 4.722140 4.875630 5.593981 7.256381 7.032190 5.014964 2.503376 4.274087 4.347499 0.000000 7.326823 7.651536 5.503777 6.248157 5.469679 3.949271 6.310259 3.445092 3.444562 5.823990 2.182040 2.182958 1.095670 5.256228 7.025826 6.058016 7.630655 7.219785 6.018788 5.960446 5.964651 8.100778 8.263871 4.348485 4.348685 4.770614 2.514445 2.515346 0.000000 4.900562 6.174360 2.639252 4.819549 5.225529 4.408427 4.021735 4.259531 4.384320 2.185699 4.097683 4.226368 4.079607 1.097950 3.452610 2.175883 3.913534 3.442872 4.525804 6.114459 5.737980 6.603245 6.338708 4.743389 4.964714 2.290593 4.488474 4.705999 4.463676 0.000000 2.220859 4.957195 2.742812 4.338985 5.143036 5.426980 2.790627 5.247364 6.351377 2.174777 6.027516 7.010689 6.868077 3.443427 1.091309 3.928283 2.189077 3.456420 4.879507 6.149320 4.959291 4.718909 5.049993 4.836532 6.814837 3.748238 6.246140 7.869290 7.637072 4.348516 0.000000 6.434791 8.299451 4.599914 7.037097 7.476784 6.678705 5.918683 6.193772 6.783818 3.444150 5.809678 6.435143 5.936992 2.169663 3.932686 1.095649 3.436689 2.182143 6.875829 8.451905 7.790824 8.570911 8.393828 6.433571 7.439901 4.621793 5.770021 6.859244 6.001407 2.496684 5.023871 0.000000 4.728969 7.446305 4.661106 6.723231 7.425392 7.394876 5.165837 6.912611 8.197737 3.432645 7.300399 8.528601 8.110650 3.911526 2.165945 3.434751 1.095917 2.177510 7.119398 8.484258 7.242564 7.227707 7.476349 6.504607 8.788344 5.493505 7.220854 9.320431 8.625789 5.009433 2.511151 4.345690 0.000000 6.384626 8.822876 5.358512 7.796144 8.373563 7.906457 6.363337 7.309263 8.385432 3.934288 7.227061 8.314864 7.750239 3.442122 3.453228 2.183097 2.183419 1.095205 7.915844 9.438168 8.411238 8.835443 8.866034 7.177736 9.054392 5.833126 7.034567 8.928503 7.968229 4.348013 4.361943 2.518898 2.514125 0.000000 0.5259695 0.3189678 0.2214331 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8984 LenP2D= 29462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.557025393000 -764.567138680662 -0.010113287663 -764.784434856631 -0.217296175969 -764.780196985543 0.004237871088 -764.891328053930 -0.111131068387 -764.906022414697 -0.014694360767 -764.906454539289 -0.000432124593 -764.906529348431 -0.000074809142 -764.906533086553 -0.000003738122 -764.906533539357 -0.000000452804 -764.906534008589 -0.000000469232 -764.906533952598 0.000000055991 -764.906534128087 -0.000000175489 -764.906534138791 -0.000000010705 -764.906534139107 -0.000000000315 -764.906534139285 -0.000000000178 -764.906534139300 -0.000000000015 -764.906534139 17 7.621697301171e+02 -4.291974271249e+03 1.509185840990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46513927e-02 9.62593380e-01 -6.56750965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 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 1 1 1 0.022680012 -0.025686119 0.040237077 -0.013657026 -0.006297667 -0.007468172 0.007432208 -0.001714795 0.000942714 -0.001699036 -0.013895055 0.005962823 -0.007912185 0.003721273 0.003100570 -0.003946323 -0.034624777 0.002002849 -0.018911005 0.040809304 -0.043982330 0.008342493 0.010139688 0.012509637 -0.006644938 0.008582091 -0.012573593 -0.026481775 -0.018672987 0.001353568 0.007419765 0.005698189 0.009563457 -0.005709037 0.007556696 -0.010449552 0.000996309 0.013836566 -0.000494111 0.002995746 0.015278540 -0.012587893 0.023602637 -0.009272618 0.023874942 0.001436311 0.007784519 -0.006276236 0.005071340 0.001330811 0.001956386 0.015348798 0.006618713 0.003421686 -0.002584160 0.003792610 -0.005968362 -0.001189111 -0.005147329 -0.005748843 0.004363300 -0.005475367 0.004061297 -0.001888526 -0.002381934 0.009798653 0.004182024 -0.006503632 -0.007788920 0.002340876 -0.005535104 0.003714298 -0.004047909 -0.005195731 -0.003445007 -0.006120869 0.000071695 -0.001095644 0.003571292 0.003314254 0.004553236 -0.003443521 0.003993906 -0.004530361 0.000240299 0.006699671 0.000062974 -0.005538497 0.001788867 -0.004619107 -0.010846226 -0.005879755 -0.001778231 0.001540463 0.005048263 -0.003651859 0.003015382 -0.002927163 0.004508155 0.006040890 0.003144378 0.000833902 0.043982330 0.011682299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.925079301530 -764.925156404059 -0.000077102530 -764.925156402113 0.000000001946 -764.925135745214 0.000020656899 -764.925135235145 0.000000510069 -764.925136231717 -0.000000996572 -764.925136276643 -0.000000044926 -764.925136347890 -0.000000071247 -764.925136348214 -0.000000000324 -764.925136348348 -0.000000000134 -764.925136348327 0.000000000021 -764.925136348 11 7.609815377214e+02 -4.245160071334e+03 1.486498458687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.741776 -14.044707 -13.977178 -10.002857 -9.955111 -9.948448 -9.923454 -9.916143 -9.914191 -9.913849 -9.913659 -9.911145 -9.910439 -9.909491 -9.906857 -9.905785 -9.903523 -9.899407 -0.953443 -0.865353 -0.813479 -0.784911 -0.770694 -0.714288 -0.683783 -0.681816 -0.676735 -0.649844 -0.598345 -0.566403 -0.555232 -0.551766 -0.528863 -0.512972 -0.487510 -0.471669 -0.460806 -0.441501 -0.429195 -0.416502 -0.407576 -0.402746 -0.394058 -0.387908 -0.383611 -0.379774 -0.374077 -0.361070 -0.353911 -0.348876 -0.329283 -0.323423 -0.319653 -0.311142 -0.305163 -0.303672 -0.301290 -0.270162 -0.235051 -0.228490 -0.226748 -0.210889 -0.197233 -0.186781 -0.054030 -0.048720 -0.045364 -0.038077 -0.003412 0.051464 0.065226 0.082648 0.088676 0.093071 0.103853 0.110507 0.116396 0.123147 0.128645 0.131121 0.133413 0.139870 0.143883 0.152103 0.156672 0.169899 0.170775 0.175943 0.180890 0.191328 0.197786 0.213825 0.215238 0.221974 0.230743 0.235994 0.252363 0.253491 0.267113 0.272805 0.282911 0.285466 0.293453 0.297522 0.298630 0.305157 0.318411 0.329732 0.332893 0.337718 0.341961 0.354860 0.358365 0.362026 0.364396 0.368360 0.373660 0.376854 0.381016 0.386997 0.392178 0.395682 0.403065 0.412312 0.417055 0.422722 0.431877 0.438712 0.441492 0.449566 0.466004 0.469094 0.478758 0.483356 0.493750 0.497180 0.515267 0.522719 0.532927 0.559679 0.566025 0.583859 0.596215 0.605015 0.608892 0.620541 0.620828 0.638169 0.641834 0.656992 0.666671 0.683738 0.708782 0.712120 0.741525 0.753832 0.771600 0.796719 0.819788 0.869959 0.883316 0.891284 0.905380 0.908592 0.913713 0.925461 0.936978 0.963128 0.969093 0.982269 0.989012 1.010826 1.028596 1.032153 1.039156 1.056432 1.080706 1.103225 1.118782 1.145758 1.169156 1.183813 1.205463 1.243536 1.270338 1.278829 1.338938 1.347860 1.364666 1.444666 1.459642 1.492873 1.525499 1.723205 22.288055 22.311894 22.456098 22.529231 22.546694 22.548891 22.559169 22.612264 22.633324 22.644258 22.669741 22.672100 22.680255 22.767561 22.771602 31.484195 31.520156 41.560156 29.117387 22.044059 22.049030 15.956871 15.957083 15.958685 15.955761 15.955940 15.955970 15.956120 15.954909 15.954875 15.954783 15.956153 15.956046 15.955865 15.956226 15.954574 2.436874 2.109823 1.763744 1.503569 1.552167 1.542670 1.683029 1.603967 1.607587 1.649137 1.624946 1.470499 1.463772 1.517334 1.445457 1.606220 1.287134 1.031460 1.206798 1.288915 1.418507 1.310772 1.382836 1.339203 1.412237 1.337476 1.332961 1.238425 1.215012 1.439221 1.906965 1.187612 1.103725 1.296801 1.436017 1.279697 1.457749 1.366224 1.359243 1.581831 1.132008 1.223853 1.151288 2.287681 1.564910 1.783076 1.780336 1.374809 1.426271 1.376106 1.877138 1.275338 1.283028 1.567614 1.196552 1.336272 1.674211 1.216603 1.238387 1.220687 1.320202 1.173117 1.195376 1.195110 1.318791 1.449646 1.747862 1.336511 1.339967 1.439499 1.477066 1.689933 1.467462 1.253739 1.589097 1.367517 1.204273 1.115877 1.355747 1.321486 1.221472 1.331968 1.514738 1.322908 1.432936 1.520108 1.440462 1.480532 1.728945 1.593301 1.700566 1.647392 1.717057 1.766440 1.691170 1.832441 1.845230 1.751787 1.758155 1.650565 1.710391 1.739054 1.602014 1.818511 1.868595 1.910830 1.977194 2.004063 1.913144 2.338035 2.098440 2.002343 1.690933 1.998884 1.801008 1.787726 2.121478 2.161031 2.880706 2.080713 1.997841 2.096247 2.032167 2.207948 2.063792 2.172646 2.588839 2.668482 2.930276 2.190261 1.731991 2.204398 2.090859 2.318216 2.878787 2.569286 2.494333 2.327446 2.453388 2.477910 2.554829 2.784617 2.796332 2.793358 2.967247 2.957074 2.882048 2.939420 2.867213 2.937210 3.075301 2.877187 2.762590 2.869319 3.034390 3.011124 2.866149 2.951036 2.955507 2.707536 2.653932 2.563112 2.715421 2.666041 2.583040 2.774101 2.862604 2.703161 2.850249 2.972382 2.843538 3.407918 3.086066 2.934481 3.654047 5.070998 57.410042 57.409176 57.408050 57.408947 57.408494 57.406237 57.406393 57.398367 57.391879 57.394231 57.396467 57.389718 57.391487 57.381554 57.381333 80.073218 80.071656 105.844097 7.609815377214D+02 PT3639.600S Sat Sep 2 13:50:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.216002 -0.498700 -0.459551 -0.321413 -0.585910 0.484186 0.133039 -0.389599 -0.447617 0.515117 -0.242834 -0.236875 -0.247831 -0.457676 -0.350361 -0.207285 -0.247175 -0.255798 0.249781 0.245908 0.225342 0.282628 0.263340 0.259494 0.251693 0.310378 0.235165 0.231735 0.234933 0.232057 0.312788 0.231573 0.232858 0.232610 0.00000 -9.94845 -9.92345 -9.91614 -9.91419 -9.91385 -9.91366 -9.91114 -9.91044 -9.90949 -9.90686 -9.90579 -9.90352 -9.89941 -0.95344 -0.86535 -0.81348 -0.78491 -0.77069 -0.71429 -0.68378 -0.68182 -0.67673 -0.64984 -0.59834 -0.56640 -0.55523 -0.55177 -0.52886 -0.51297 -0.48751 -0.47167 -0.46081 -0.44150 -0.42919 -0.41650 -0.40758 -0.40275 -0.39406 -0.38791 -0.38361 -0.37977 -0.37408 -0.36107 -0.35391 -0.34888 -0.32928 -0.32342 -0.31965 -0.31114 -0.30516 -0.30367 -0.30129 -0.27016 -0.23505 -0.22849 -0.22675 -0.21089 -0.19723 -0.18678 -0.05403 -0.04872 -0.04536 -0.03808 -0.00341 0.05146 0.06523 0.08265 0.08868 0.09307 0.10385 0.11051 0.11640 0.12315 0.12865 0.13112 0.13341 0.13987 0.14388 0.15210 0.15667 0.16990 0.17078 0.17594 0.18089 0.19133 0.19779 0.21382 0.21524 0.22197 0.23074 0.23599 0.25236 0.25349 0.26711 0.27280 0.28291 0.28547 0.29345 0.29752 0.29863 0.30516 0.31841 0.32973 0.33289 0.33772 0.34196 0.35486 0.35837 0.36203 0.36440 0.36836 0.37366 0.37685 0.38102 0.38700 0.39218 0.39568 0.40306 0.41231 0.41706 0.42272 0.43188 0.43871 0.44149 0.44957 0.46600 0.46909 0.47876 0.48336 0.49375 0.49718 0.51527 0.52272 0.53293 0.55968 0.56602 0.58386 0.59622 0.60501 0.60889 0.62054 0.62083 0.63817 0.64183 0.65699 0.66667 0.68374 0.70878 0.71212 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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0.55063 0.91646 0.88120 0.82862 0.17132 0.11660 0.24037 1.17436 0.81409 0.75221 0.54919 0.88563 0.92793 0.81047 0.03674 0.19752 0.20534 1.17442 0.81416 0.75666 0.51394 0.89286 0.90483 0.80557 -0.00863 0.16144 0.18525 1.17442 0.81412 0.75599 0.53272 0.90854 0.88777 0.80485 0.09015 0.03459 0.21123 1.17440 0.81419 0.75383 0.52874 0.91406 0.88624 0.80717 0.14356 0.06248 0.17140 0.51733 0.23966 0.50755 0.24193 0.51172 0.26247 0.49583 0.21702 0.50246 0.22509 0.51516 0.24224 0.51569 0.24286 0.49355 0.18463 0.51550 0.25480 0.51589 0.25565 0.51554 0.25309 0.51484 0.26069 0.50622 0.18775 0.51609 0.25829 0.51577 0.25814 0.51575 0.25589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.256865 -0.533076 -0.450062 -0.304669 -0.566061 0.473114 0.152032 -0.404172 -0.416229 0.492277 -0.224198 -0.236413 -0.244503 -0.441655 -0.353478 -0.200495 -0.214393 -0.256069 0.243012 0.250516 0.225815 0.287153 0.272454 0.242600 0.241452 0.321818 0.229706 0.228459 0.231373 0.224462 0.306028 0.225623 0.226090 0.228355 0.00000 -1.36034696e-01 1.01647695e+00 -6.96625044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3458 2.5836 -1.7706 3.1512 -107.6108 -103.7079 -101.8458 0.9957 3.9805 0.2077 -3.2226 0.6803 2.5423 0.9957 3.9805 0.2077 67.5901 39.6773 2.3715 8.8711 23.8342 6.3570 -14.9613 2.6170 -13.9809 4.4347 -3939.4570 -2111.3707 -469.5677 13.0282 105.2242 -66.7265 31.9655 -13.5256 22.4858 -1093.3516 -761.0829 -423.3012 -73.5590 -30.2478 -12.3705 0 -764.9251363 6.529E-9 6.847E-6 -2.3959337,0.5057833,1.8901504,0.7402993,2.9593771,0.1544314 C01 [X(C15H16N2O1)] -0.1360347 1.0164769 -0.696625 @ 0.000003808 0.000000072 0.000007447 0.000003729 -0.000009907 0.000004504 0.000000385 0.000002895 -0.000003650 -0.000034685 0.000010778 0.000009679 0.000020989 -0.000020834 -0.000010169 0.000004674 -0.000001163 0.000009373 0.000011369 0.000007081 0.000010361 -0.000002067 0.000001593 -0.000004463 0.000000253 0.000004275 -0.000009564 -0.000008270 -0.000009464 0.000004046 -0.000001440 0.000007211 -0.000008568 -0.000003278 -0.000009094 -0.000006919 0.000001103 0.000000819 -0.000001054 0.000002435 0.000005094 -0.000002615 0.000010972 0.000001332 0.000004597 0.000000233 -0.000000982 -0.000004425 -0.000002629 0.000007776 -0.000002615 0.000000525 0.000002476 -0.000000484 0.000006082 -0.000005227 0.000003355 -0.000004276 0.000001669 0.000005705 0.000002591 0.000004361 0.000006095 0.000000447 0.000001703 0.000012047 0.000004214 -0.000003526 0.000007401 0.000000242 0.000003412 -0.000000871 -0.000000826 -0.000005578 -0.000000709 -0.000002133 -0.000002745 0.000000931 -0.000001753 0.000004027 -0.000005378 -0.000001170 -0.000005730 -0.000007210 -0.000002197 -0.000000322 -0.000009916 -0.000002309 -0.000002103 -0.000005304 -0.000004677 0.000002295 0.000004921 -0.000002296 0.000000820 -0.000006613 0.000000380 0.000003588 0.000003116 -0.000000424 0.000003398 -0.000003049 224.17329999999987 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000151952 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18032.inp" -scrdir="/scratch/" chk=000151952-Freq.chk nprocshared=12 mem=21GB #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 000151952 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000026 0.080064 0.029716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.293839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.7549526774 212 496 212 64 64 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827928 0.000000 2.352586 3.713273 0.000000 2.463715 1.471644 2.487762 0.000000 3.347146 2.478638 3.259015 1.566404 0.000000 4.135201 3.844751 3.196871 2.587882 1.520744 0.000000 1.269838 2.512192 1.389045 1.560228 2.565636 3.149602 0.000000 4.388032 4.862275 3.441021 3.591140 2.564620 1.418440 3.612766 0.000000 5.170873 4.509818 3.782361 3.272344 2.550486 1.421526 4.013953 2.438916 0.000000 3.006651 5.004259 1.425817 3.877226 4.558140 4.311352 2.541993 4.162727 4.880504 0.000000 5.551351 6.147122 4.182974 4.790789 3.864665 2.464050 4.714538 1.413798 2.820362 4.613366 0.000000 6.189351 5.871313 4.467628 4.555798 3.855616 2.466664 5.028520 2.822274 1.413354 5.270349 2.444381 0.000000 6.355739 6.578050 4.645674 5.189659 4.374024 2.853605 5.327906 2.451371 2.450616 5.149873 1.414202 1.415248 0.000000 4.401126 6.134286 2.431157 4.874415 5.398753 4.786171 3.767261 4.516966 5.047365 1.421463 4.534364 5.062843 4.813717 0.000000 2.935080 5.478727 2.501402 4.616641 5.357514 5.348526 3.079926 5.073565 6.119915 1.420829 5.624245 6.584483 6.360672 2.458455 0.000000 5.402368 7.415904 3.732006 6.213209 6.729045 6.091484 4.983810 5.639056 6.371796 2.454714 5.487852 6.238699 5.801923 1.409069 2.837061 0.000000 4.297719 6.885821 3.771937 6.012089 6.694110 6.536807 4.486465 6.087527 7.242693 2.443668 6.407977 7.515098 7.125871 2.815620 1.412072 2.439991 0.000000 5.369579 7.748744 4.263422 6.703563 7.298624 6.867789 5.283330 6.344860 7.365413 2.839087 6.363171 7.382039 6.899128 2.449013 2.462369 1.414853 1.413688 0.000000 3.291265 2.097675 2.610959 1.107995 2.177637 2.757835 2.194320 3.932163 2.930071 4.013847 4.918250 4.158492 5.014861 4.775615 4.973040 6.159593 6.310396 6.825854 0.000000 4.213980 2.559869 4.225611 2.139788 1.105269 2.176523 3.479151 3.369163 2.782868 5.580916 4.566602 4.152590 4.884715 6.380458 6.402882 7.740907 7.757813 8.357027 2.504629 0.000000 3.137926 2.766284 3.632469 2.183922 1.106724 2.175405 2.752998 2.677669 3.456708 4.766551 4.084550 4.634269 4.888307 5.740887 5.318455 6.972755 6.629676 7.366805 3.083012 1.782194 0.000000 2.514369 1.030196 4.013478 2.071290 2.792893 4.232900 2.654332 5.032001 5.136716 5.166392 6.393209 6.475814 7.018238 6.419826 5.403458 7.620136 6.790684 7.788795 2.962343 2.991966 2.657974 0.000000 3.109804 1.028042 3.941233 2.091423 3.386857 4.624790 2.855539 5.664868 5.124663 5.151573 6.881985 6.443016 7.220865 6.270260 5.573843 7.511233 6.943114 7.811069 2.352052 3.459595 3.754674 1.677888 0.000000 4.017263 4.873766 3.599824 3.761666 2.770313 2.176550 3.547752 1.096712 3.433843 4.185932 2.177577 3.918970 3.442967 4.755230 4.810729 5.766566 5.808572 6.240171 4.365237 3.659774 2.435300 4.815208 5.722371 0.000000 5.442270 4.235990 4.186414 3.214891 2.747785 2.181077 4.263386 3.434843 1.097941 5.414118 3.918125 2.177078 3.443060 5.647986 6.653175 7.016709 7.840947 8.012390 2.628608 2.633472 3.798504 5.014673 4.741672 4.342423 0.000000 3.221043 3.916940 1.024684 2.537154 3.118784 2.735102 2.050879 3.162738 2.982076 2.078953 3.734612 3.581625 3.921756 2.533922 3.380878 3.940051 4.522598 4.758452 2.302950 3.979026 3.749248 4.415845 4.173151 3.630620 3.370702 0.000000 6.052832 6.985878 4.796247 5.653394 4.739840 3.452331 5.371496 2.176742 3.916013 4.956584 1.095667 3.439144 2.179800 4.789502 5.798766 5.507828 6.394894 6.278709 5.875077 5.495561 4.771380 7.122201 7.732737 2.502762 5.013763 4.493313 0.000000 7.073453 6.553409 5.240451 5.300545 4.727515 3.456252 5.861774 3.918256 2.177924 6.018142 3.439169 1.096038 2.180856 5.662834 7.388764 6.791621 8.273467 8.029725 4.722140 4.875630 5.593981 7.256381 7.032189 5.014964 2.503376 4.274087 4.347499 0.000000 7.326823 7.651536 5.503777 6.248157 5.469679 3.949271 6.310259 3.445092 3.444561 5.823990 2.182040 2.182957 1.095671 5.256228 7.025827 6.058016 7.630655 7.219785 6.018788 5.960446 5.964651 8.100777 8.263871 4.348486 4.348685 4.770614 2.514445 2.515346 0.000000 4.900562 6.174359 2.639252 4.819548 5.225528 4.408426 4.021735 4.259531 4.384319 2.185699 4.097683 4.226367 4.079606 1.097950 3.452609 2.175884 3.913534 3.442873 4.525803 6.114459 5.737979 6.603245 6.338707 4.743388 4.964713 2.290593 4.488473 4.705999 4.463676 0.000000 2.220860 4.957195 2.742813 4.338985 5.143036 5.426980 2.790628 5.247365 6.351377 2.174777 6.027517 7.010689 6.868077 3.443427 1.091309 3.928283 2.189077 3.456420 4.879507 6.149320 4.959291 4.718909 5.049993 4.836532 6.814837 3.748238 6.246140 7.869290 7.637073 4.348516 0.000000 6.434790 8.299451 4.599913 7.037096 7.476784 6.678704 5.918683 6.193771 6.783818 3.444149 5.809678 6.435143 5.936992 2.169663 3.932686 1.095649 3.436689 2.182143 6.875828 8.451904 7.790823 8.570911 8.393827 6.433571 7.439900 4.621792 5.770020 6.859243 6.001407 2.496684 5.023870 0.000000 4.728969 7.446305 4.661106 6.723231 7.425392 7.394875 5.165837 6.912612 8.197737 3.432645 7.300399 8.528600 8.110649 3.911526 2.165944 3.434751 1.095916 2.177509 7.119397 8.484258 7.242564 7.227707 7.476349 6.504606 8.788344 5.493505 7.220853 9.320431 8.625789 5.009433 2.511151 4.345689 0.000000 6.384626 8.822876 5.358512 7.796144 8.373563 7.906457 6.363337 7.309263 8.385431 3.934288 7.227061 8.314863 7.750239 3.442122 3.453228 2.183097 2.183418 1.095205 7.915844 9.438168 8.411238 8.835443 8.866034 7.177735 9.054392 5.833126 7.034566 8.928502 7.968230 4.348012 4.361943 2.518898 2.514125 0.000000 C15H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,5,6,10,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s4;s6;s6;s3;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s5;s2;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5259695 0.3189678 0.2214331 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= 9870 NPrTT= 50512 LenC2= 8984 LenP2D= 29462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.591813746745 -764.537295047845 0.054518698900 -764.788199850482 -0.250904802637 -764.838735247994 -0.050535397512 -764.920969953255 -0.082234705261 -764.924588118578 -0.003618165323 -764.924864864398 -0.000276745820 -764.925015195432 -0.000150331034 -764.925018365792 -0.000003170360 -764.925092148877 -0.000073783085 -764.925092400754 -0.000000251877 -764.925092447756 -0.000000047002 -764.925092631841 -0.000000184085 -764.925092636200 -0.000000004359 -764.925092636458 -0.000000000258 -764.925092636536 -0.000000000078 -764.925092636519 0.000000000018 -764.925092637 17 7.609817394786e+02 -4.245160314593e+03 1.486498529801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259883641. IVT= 157618 IEndB= 157618 NGot= 2818572288 MDV= 2563520340 LenX= 2563520340 LenY= 2563474955 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736049. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.85D+02 9.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.64D+01 1.88D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.78D-01 6.76D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 9.76D-05 7.72D-04. 69 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.28D-08 2.34D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.97D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.066 23.890 200.249 -25.287 17.487 127.109 309.426 52.959 398.464 -73.491 64.452 260.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2083.300S Sat Sep 2 13:53:25 2017 -18.74177 -14.04471 -13.97717 -10.00285 -9.95512 -9.94845 -9.92345 -9.91614 -9.91419 -9.91385 -9.91366 -9.91114 -9.91044 -9.90949 -9.90685 -9.90579 -9.90352 -9.89941 -0.95344 -0.86535 -0.81348 -0.78491 -0.77069 -0.71429 -0.68378 -0.68182 -0.67674 -0.64984 -0.59834 -0.56640 -0.55523 -0.55177 -0.52886 -0.51297 -0.48751 -0.47166 -0.46080 -0.44150 -0.42919 -0.41650 -0.40758 -0.40274 -0.39406 -0.38791 -0.38361 -0.37978 -0.37408 -0.36107 -0.35391 -0.34888 -0.32928 -0.32342 -0.31965 -0.31114 -0.30516 -0.30367 -0.30129 -0.27016 -0.23505 -0.22849 -0.22675 -0.21089 -0.19723 -0.18678 -0.05403 -0.04872 -0.04537 -0.03808 -0.00341 0.05147 0.06523 0.08265 0.08868 0.09307 0.10385 0.11051 0.11640 0.12315 0.12865 0.13113 0.13342 0.13988 0.14389 0.15211 0.15668 0.16989 0.17078 0.17595 0.18089 0.19133 0.19779 0.21381 0.21523 0.22198 0.23076 0.23601 0.25236 0.25347 0.26712 0.27280 0.28292 0.28546 0.29345 0.29752 0.29864 0.30516 0.31842 0.32974 0.33290 0.33772 0.34195 0.35487 0.35836 0.36202 0.36440 0.36836 0.37367 0.37686 0.38102 0.38701 0.39219 0.39569 0.40307 0.41232 0.41706 0.42274 0.43189 0.43871 0.44150 0.44957 0.46599 0.46908 0.47874 0.48336 0.49374 0.49718 0.51527 0.52272 0.53293 0.55969 0.56603 0.58384 0.59622 0.60502 0.60889 0.62055 0.62083 0.63817 0.64185 0.65700 0.66666 0.68373 0.70877 0.71212 0.74153 0.75382 0.77161 0.79672 0.81977 0.86997 0.88332 0.89129 0.90538 0.90859 0.91371 0.92546 0.93698 0.96313 0.96909 0.98228 0.98902 1.01082 1.02860 1.03216 1.03917 1.05642 1.08071 1.10322 1.11879 1.14576 1.16916 1.18382 1.20547 1.24354 1.27033 1.27882 1.33894 1.34786 1.36467 1.44467 1.45964 1.49287 1.52548 1.72321 22.28805 22.31190 22.45610 22.52923 22.54669 22.54889 22.55917 22.61227 22.63332 22.64426 22.66974 22.67210 22.68026 22.76756 22.77160 31.48420 31.52016 41.56016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.256912 -0.533081 -0.450019 -0.304624 -0.566055 0.473167 0.152166 -0.404143 -0.416256 0.492185 -0.224194 -0.236423 -0.244515 -0.441611 -0.353495 -0.200494 -0.214401 -0.256056 0.242973 0.250497 0.225803 0.287142 0.272451 0.242590 0.241437 0.321808 0.229699 0.228462 0.231381 0.224451 0.306006 0.225624 0.226096 0.228344 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 18 O N N C C C C C C C C C C C C C C C -0.256912 0.026512 -0.128211 -0.061651 -0.089756 0.473167 0.152166 -0.161552 -0.174819 0.492185 0.005505 -0.007962 -0.013135 -0.217160 -0.047489 0.025130 0.011694 -0.027712 0.00000 1.12601092e-01 -1.03429199e+00 -6.74184011e-01 1.87065738e+02 2.38902430e+01 2.00249022e+02 -2.52869440e+01 1.74870027e+01 1.27109104e+02 -10.3332 -7.3153 -2.5826 -0.0005 0.0001 0.0002 14.5672 22.9899 28.3283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2793 22.9364 28.1991 53.1383 85.2096 93.4215 123.4420 165.2063 193.4064 238.7589 258.4189 305.8196 324.3774 342.6586 350.3605 376.4221 402.5266 407.9125 494.0236 514.8943 570.2709 599.4500 612.8153 617.2516 663.1778 671.1001 697.3848 701.8849 706.3346 750.8845 768.8033 771.1950 809.3255 819.4946 844.6508 856.9471 875.1822 918.3064 920.4768 949.8784 973.1812 977.5965 984.3852 989.0406 991.1466 998.0112 998.2974 1026.0373 1026.3096 1073.3391 1087.5761 1123.0155 1141.2834 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