Gaussian 09 GINC-KIMIK2034 CBGUSER 000094156 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21598.inp" -scrdir="/scratch/" chk=000094156.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094156 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 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 15.9949146 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 0 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 7 3 6 17 4 18 19 5 20 21 7 8 10 11 9 12 22 13 23 14 24 15 25 13 26 27 16 28 16 29 30 1.4372 1.3715 1.5309 1.5143 1.0992 1.5235 1.0986 1.0962 1.5016 1.0959 1.0968 1.4011 1.4011 1.3945 1.3945 1.3971 1.3953 1.0871 1.3941 1.0869 1.3949 1.0865 1.3949 1.0867 1.3933 1.0862 1.0861 1.3949 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 18 3 3 3 5 5 20 4 4 7 2 2 10 1 1 5 5 5 12 7 7 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 13 23 23 14 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 115.178 111.5946 108.2452 107.0273 111.167 110.4059 108.243 109.0425 109.8394 111.6626 109.0604 109.8642 107.329 110.4369 109.2915 109.8608 110.5423 108.65 108.0197 120.9893 119.8629 119.1344 119.9821 119.9735 120.0443 123.5693 116.1117 120.2993 120.4475 120.2971 119.2546 120.074 120.4363 119.4885 119.9814 121.4889 118.5245 119.9774 120.7049 119.3177 120.0387 119.965 119.9962 119.9825 120.0023 120.0151 119.9938 120.0211 119.9848 120.0013 120.005 119.9937 120.0018 119.996 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 2 2 1 1 1 6 6 6 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 8 8 4 4 7 7 2 2 11 11 2 2 10 10 1 1 5 5 5 5 22 22 7 7 23 23 6 6 24 24 6 6 25 25 8 8 26 26 10 10 28 28 11 11 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 3 6 17 5 9 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 9 1 9 12 22 12 22 14 24 14 24 15 25 15 25 13 23 13 23 13 26 13 26 12 27 12 27 16 28 16 28 16 29 16 29 9 27 9 27 15 30 15 30 14 30 14 30 -46.3412 -168.9831 74.5494 15.7083 -165.9077 62.5213 -56.9378 -175.8862 -176.525 64.0159 -54.9325 -56.3778 -175.8369 65.2147 32.8875 -147.0986 -90.0144 89.9994 148.5651 -31.421 -46.0321 -167.847 73.7994 73.9093 -47.9056 -166.2592 -168.71 69.475 -48.8785 17.7638 -163.5821 138.8375 -42.5084 -102.7946 75.8596 -1.1139 -179.4332 -179.7777 1.903 -179.9932 0.3476 -1.314 179.0268 -179.9785 0.8599 0.0076 -179.154 179.9883 -0.1347 0.0022 179.8792 -179.7974 0.5976 -1.3569 179.0381 0.1732 -179.6821 179.8359 -0.0194 0.1962 -179.6617 179.805 -0.0529 -0.0066 -179.7973 179.1798 -0.611 -0.013 179.9554 -179.8918 0.0767 0.3938 -179.7482 -179.7509 0.1071 -0.0043 -179.9369 179.7865 -0.1461 0.0141 179.9467 -179.9543 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7076 LenP2D= 23874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00484 0.00920 0.01492 0.01606 0.01764 0.02072 0.02115 0.02119 0.02132 0.02147 0.02157 0.02158 0.02158 0.02160 0.02160 0.02164 0.02172 0.02186 0.02214 0.02241 0.03642 0.03790 0.04757 0.05087 0.05367 0.06014 0.07887 0.08321 0.09108 0.09246 0.11378 0.15034 0.15946 0.15979 0.15998 0.16000 0.16000 0.16000 0.16009 0.16088 0.16323 0.19172 0.20466 0.21984 0.22022 0.22032 0.22737 0.23199 0.23694 0.24216 0.24479 0.27839 0.29401 0.30265 0.31924 0.33723 0.33964 0.34029 0.34114 0.34371 0.34507 0.35141 0.35191 0.35227 0.35254 0.35262 0.35262 0.35269 0.35420 0.36029 0.40490 0.41952 0.42233 0.42565 0.44683 0.46085 0.46182 0.46267 0.46388 0.46551 0.46782 0.49122 0.50505 RFO step: Lambda=-1.20810224D-08. 1 2 0.00120539 0.00000073 0.00000043 0.00000013 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 A55 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 2.81157 2.66702 2.92315 2.86818 2.09976 2.91661 2.09112 2.08815 2.87966 2.08987 2.09695 2.68669 2.67544 2.67688 2.67671 2.67370 2.66704 2.07439 2.66256 2.06842 2.66940 2.06841 2.67009 2.07436 2.67680 2.06945 2.07038 2.67332 2.07105 2.67216 2.07085 2.07084 2.03344 1.91747 1.87514 1.87670 1.97222 1.90052 1.91942 1.91884 1.89100 1.90466 1.93444 1.93721 1.87651 1.93647 1.92445 1.90924 1.91714 1.91876 1.85611 2.10121 2.12454 2.05725 2.11195 2.08923 2.08089 2.15016 2.01776 2.11519 2.12310 2.07030 2.08976 2.09012 2.07049 2.12256 2.09891 2.07786 2.10609 2.10413 2.08972 2.08933 2.08459 2.09823 2.10035 2.09605 2.08791 2.09922 2.09997 2.09053 2.09268 2.09475 2.09272 2.09568 2.08765 2.09832 2.09718 -0.75937 -2.91125 1.30653 0.21756 -2.93749 1.08336 -1.03306 -3.07134 -3.10603 1.06074 -0.97754 -0.96776 -3.08418 1.16073 0.63554 -2.55720 -1.48237 1.60808 2.67314 -0.51960 -0.84604 -2.97406 1.27379 1.24414 -0.88388 -2.91922 -2.95505 1.20012 -0.83522 0.31619 -2.80468 2.44846 -0.67240 -1.79805 1.36427 0.01583 -3.11157 3.13748 0.01008 3.12013 -0.01358 -0.00124 -3.13495 3.08472 -0.08391 -0.00597 3.10859 -3.07937 0.06826 0.01199 -3.12357 -3.13810 0.00856 -0.00968 3.13699 -0.00789 3.14028 3.12573 -0.00928 0.00026 -3.13888 3.13662 -0.00252 -0.00423 3.13396 -3.11834 0.01984 -0.00780 -3.14011 3.12776 -0.00455 0.00836 -3.13570 -3.13982 -0.00070 0.00848 3.14140 -3.12970 0.00322 -0.00248 -3.13541 3.12981 -0.00312 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -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 0.00000 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 -0.00017 0.00005 0.00017 -0.00009 0.00000 -0.00006 -0.00004 -0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00004 0.00005 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00005 0.00009 -0.00007 -0.00016 0.00009 -0.00001 -0.00003 -0.00008 0.00008 -0.00002 0.00006 0.00010 -0.00004 0.00006 -0.00009 0.00003 -0.00007 0.00004 0.00001 -0.00005 -0.00008 0.00009 -0.00002 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00001 -0.00012 0.00010 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00034 -0.00029 -0.00047 0.00024 0.00023 0.00002 -0.00005 -0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00007 -0.00008 0.00106 0.00092 0.00106 0.00091 0.00125 0.00110 0.00039 0.00046 0.00053 0.00040 0.00047 0.00054 0.00051 0.00058 0.00065 -0.00045 -0.00030 -0.00049 -0.00034 -0.00061 -0.00047 0.00020 0.00021 0.00005 0.00007 -0.00018 -0.00016 -0.00004 -0.00002 -0.00016 -0.00025 -0.00001 -0.00011 0.00015 0.00019 0.00000 0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00003 -0.00006 0.00007 0.00004 0.00005 0.00004 0.00001 0.00001 0.00003 0.00007 0.00001 0.00005 0.00008 0.00008 0.00011 0.00011 -0.00009 -0.00009 -0.00008 -0.00008 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00008 -0.00006 -0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00005 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00035 -0.00036 0.00038 0.00031 0.00012 0.00017 0.00020 0.00005 0.00011 0.00014 0.00008 0.00013 0.00016 0.00038 0.00047 0.00046 0.00056 0.00041 0.00050 0.00022 0.00023 0.00025 0.00016 0.00017 0.00018 0.00015 0.00016 0.00017 -0.00028 -0.00033 -0.00030 -0.00035 -0.00031 -0.00036 -0.00002 0.00005 0.00003 0.00010 0.00000 0.00000 -0.00005 -0.00006 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-0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00074 -0.00065 -0.00083 0.00062 0.00054 0.00014 0.00012 0.00013 0.00011 0.00009 0.00010 0.00008 0.00007 0.00008 0.00144 0.00139 0.00152 0.00147 0.00166 0.00160 0.00061 0.00069 0.00077 0.00056 0.00064 0.00072 0.00065 0.00074 0.00082 -0.00073 -0.00063 -0.00079 -0.00070 -0.00092 -0.00083 0.00018 0.00026 0.00009 0.00017 -0.00018 -0.00017 -0.00009 -0.00008 -0.00010 -0.00017 -0.00005 -0.00012 0.00014 0.00012 0.00008 0.00006 0.00000 0.00001 -0.00007 -0.00007 -0.00008 -0.00003 -0.00009 -0.00004 -0.00010 0.00001 -0.00011 0.00000 0.00002 0.00000 0.00009 0.00007 -0.00008 0.00000 -0.00006 0.00001 0.00017 0.00007 0.00012 0.00001 -0.00002 0.00005 0.00000 0.00007 0.00005 -0.00002 -0.00003 -0.00010 2.81140 2.66712 2.92330 2.86809 2.09977 2.91656 2.09111 2.08815 2.87965 2.08990 2.09694 2.68669 2.67544 2.67694 2.67668 2.67367 2.66704 2.07439 2.66257 2.06841 2.66934 2.06843 2.67010 2.07436 2.67677 2.06945 2.07038 2.67334 2.07105 2.67213 2.07085 2.07084 2.03332 1.91742 1.87518 1.87683 1.97215 1.90041 1.91950 1.91884 1.89094 1.90461 1.93449 1.93722 1.87655 1.93659 1.92439 1.90932 1.91704 1.91879 1.85603 2.10129 2.12452 2.05719 2.11182 2.08937 2.08088 2.15009 2.01776 2.11525 2.12312 2.07031 2.08973 2.09010 2.07046 2.12261 2.09893 2.07779 2.10615 2.10412 2.08969 2.08936 2.08460 2.09820 2.10036 2.09603 2.08791 2.09924 2.09995 2.09056 2.09266 2.09475 2.09272 2.09567 2.08766 2.09831 2.09718 -0.76010 -2.91189 1.30570 0.21818 -2.93695 1.08350 -1.03294 -3.07120 -3.10592 1.06083 -0.97743 -0.96768 -3.08411 1.16080 0.63698 -2.55582 -1.48085 1.60954 2.67479 -0.51800 -0.84543 -2.97336 1.27456 1.24470 -0.88323 -2.91849 -2.95440 1.20085 -0.83441 0.31546 -2.80532 2.44767 -0.67310 -1.79897 1.36344 0.01601 -3.11132 3.13757 0.01024 3.11994 -0.01375 -0.00133 -3.13503 3.08462 -0.08408 -0.00601 3.10847 -3.07924 0.06838 0.01206 -3.12351 -3.13810 0.00857 -0.00975 3.13692 -0.00797 3.14026 3.12564 -0.00932 0.00016 -3.13887 3.13651 -0.00252 -0.00421 3.13395 -3.11825 0.01992 -0.00788 -3.14011 3.12769 -0.00454 0.00854 -3.13563 -3.13970 -0.00069 0.00845 3.14145 -3.12970 0.00329 -0.00243 -3.13543 3.12978 -0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.004815 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.278657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 7 3 6 17 4 18 19 5 20 21 7 8 10 11 9 12 22 13 23 14 24 15 25 13 26 27 16 28 16 29 30 1.4878 1.4113 1.5469 1.5178 1.1111 1.5434 1.1066 1.105 1.5238 1.1059 1.1097 1.4217 1.4158 1.4165 1.4165 1.4149 1.4113 1.0977 1.409 1.0946 1.4126 1.0946 1.4129 1.0977 1.4165 1.0951 1.0956 1.4147 1.096 1.414 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 6 2 2 2 4 4 18 3 3 3 5 5 20 4 4 7 2 2 10 1 1 5 5 5 12 7 7 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 13 23 23 14 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 116.5077 109.8628 107.4376 107.5272 113.0 108.892 109.9745 109.9415 108.3464 109.1289 110.8354 110.9937 107.516 110.9516 110.2628 109.3915 109.8442 109.9369 106.3473 120.3905 121.7274 117.8718 121.0058 119.7039 119.2264 123.1953 115.6089 121.1912 121.6448 118.6194 119.7343 119.7552 118.6305 121.6135 120.2589 119.0528 120.6699 120.5575 119.7319 119.7097 119.4381 120.2198 120.3411 120.0948 119.6285 120.2765 120.3194 119.7788 119.9015 120.0201 119.9043 120.0734 119.6135 120.225 120.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 2 2 1 1 1 6 6 6 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 8 8 4 4 7 7 2 2 11 11 2 2 10 10 1 1 5 5 5 5 22 22 7 7 23 23 6 6 24 24 6 6 25 25 8 8 26 26 10 10 28 28 11 11 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 3 6 17 5 9 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 9 1 9 12 22 12 22 14 24 14 24 15 25 15 25 13 23 13 23 13 26 13 26 12 27 12 27 16 28 16 28 16 29 16 29 9 27 9 27 15 30 15 30 14 30 14 -43.5085 -166.8022 74.8588 12.4653 -168.306 62.0719 -59.1898 -175.9746 -177.9622 60.7761 -56.0087 -55.4488 -176.7106 66.5047 36.4136 -146.5169 -84.9335 92.136 153.1594 -29.7711 -48.4743 -170.4008 72.9828 71.284 -50.6425 -167.2589 -169.3119 68.7616 -47.8548 18.1161 -160.6964 140.2866 -38.5258 -103.0204 78.1671 0.907 -178.28 179.7645 0.5774 178.77 -0.7781 -0.0712 -179.6193 176.7414 -4.8078 -0.3419 178.1089 -176.4351 3.9108 0.6868 -178.9674 -179.8002 0.4906 -0.5546 179.7361 -0.4522 179.925 179.0909 -0.5318 0.0149 -179.8445 179.7152 -0.1441 -0.2423 179.5624 -178.6678 1.1369 -0.4468 -179.9149 179.2074 -0.2607 0.4792 -179.6624 -179.8985 -0.0401 0.4856 179.9887 -179.3189 0.1842 -0.1424 -179.6458 179.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437202 0.000000 2.455353 1.530909 0.000000 2.936269 2.487319 1.523520 0.000000 2.443171 2.781323 2.484700 1.501647 0.000000 2.391962 1.514316 2.512179 3.841569 4.237104 0.000000 1.371483 2.371424 2.793731 2.526769 1.401094 3.652005 0.000000 3.698056 4.173550 3.781864 2.512659 1.401148 5.634891 2.416159 0.000000 2.349373 3.630340 4.177212 3.808826 2.426966 4.739471 1.397115 2.788471 0.000000 2.763124 2.519591 3.337297 4.681185 4.852123 1.394496 4.056633 6.197930 4.911557 0.000000 3.629287 2.519465 3.337035 4.635669 5.269278 1.394476 4.828633 6.654317 5.945050 2.415860 0.000000 4.159771 4.995048 4.893288 3.798909 2.427203 6.391636 2.790546 1.395260 2.413789 6.788369 7.500524 0.000000 3.637332 4.778756 5.051174 4.304352 2.802763 6.017693 2.418193 2.415447 1.394134 6.239684 7.197223 1.393316 0.000000 4.123628 3.803036 4.560242 5.984339 6.241605 2.415494 5.437234 7.590823 6.218987 1.394937 2.789746 8.169010 7.566792 0.000000 4.747746 3.802882 4.559922 5.948696 6.571080 2.415395 6.035127 7.967773 7.063733 2.789632 1.394900 8.769739 8.373944 2.415937 0.000000 4.945394 4.303405 5.061913 6.522906 6.983900 2.789089 6.288570 8.375871 7.180642 2.415954 2.415969 9.063388 8.535233 1.394855 1.394803 0.000000 2.049180 1.099248 2.173831 2.703058 3.014519 2.131597 2.727229 4.296575 3.902584 3.351180 2.631607 5.118859 4.960016 4.506070 3.999893 4.763215 0.000000 2.695374 2.166179 1.098641 2.149729 2.835533 2.790825 3.032378 4.037346 4.291141 3.157613 3.802247 5.054026 5.156377 4.339003 4.828281 5.049512 3.079580 0.000000 3.407798 2.187281 1.096168 2.158153 3.427251 2.746084 3.846159 4.637618 5.239646 3.718208 3.129585 5.844411 6.093235 4.729554 4.282104 4.962238 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2.670151 5.269552 5.113450 4.596433 4.068496 4.857922 0.000000 2.705356 2.166763 1.106576 2.195803 2.882719 2.795256 3.054088 4.093297 4.316614 3.129321 3.841821 5.112545 5.197250 4.315660 4.856534 5.054694 3.081871 0.000000 3.433974 2.175788 1.105001 2.196620 3.485114 2.769658 3.898198 4.723011 5.306008 3.723583 3.186601 5.941724 6.178599 4.737029 4.326280 4.989579 2.543063 1.783696 0.000000 3.906104 3.491101 2.188013 1.105910 2.165481 4.727135 3.377191 2.749887 4.565818 5.435918 5.534153 4.120702 4.859053 6.695809 6.774749 7.283912 3.775757 2.483443 2.599665 0.000000 3.521038 2.875742 2.179612 1.109657 2.169478 4.248649 3.168713 3.004733 4.426045 5.313152 4.807752 4.305682 4.879920 6.579145 6.178267 6.951172 2.622713 3.097081 2.456888 1.773464 0.000000 4.649796 4.931081 4.219595 2.763062 2.167545 6.393416 3.423828 1.097720 3.914364 7.022855 7.357790 2.175697 3.437257 8.411884 8.693799 9.163507 4.998596 4.502461 4.929616 2.580188 3.036697 0.000000 2.568379 4.035550 4.812493 4.720120 3.449361 4.832056 2.164255 3.910887 1.094558 4.812295 6.064740 3.450767 2.190899 6.026475 7.071221 7.058569 4.372830 4.838017 5.864800 5.488533 5.271236 5.008522 0.000000 2.498162 2.753111 3.422912 4.606264 4.538853 2.170377 3.635262 5.777440 4.311811 1.094556 3.431574 6.240041 5.606030 2.184219 3.920846 3.447586 3.749567 2.966290 4.040138 5.248255 5.350536 6.586796 4.109007 0.000000 4.030226 2.738464 3.509775 4.604963 5.385488 2.180256 5.117537 6.743101 6.295010 3.439313 1.097705 7.680719 7.482721 3.917646 2.176867 3.441166 2.446846 4.199316 3.122427 5.431690 4.430494 7.214967 6.421366 4.337811 0.000000 5.325174 6.194554 5.949600 4.745931 3.456579 7.583764 3.916529 2.178749 3.441729 7.959719 8.722167 1.095104 2.184698 9.353765 10.012306 10.297537 6.300518 6.077299 6.881979 4.837110 5.107633 2.506994 4.361824 7.295360 8.716919 0.000000 4.561548 5.862808 6.173808 5.469549 3.946059 6.981244 3.434035 3.438139 2.170670 7.085121 8.211377 2.184416 1.095598 8.376853 9.352082 9.429025 6.067878 6.204888 7.244739 5.933913 5.957064 4.346877 2.524435 6.313676 8.405495 2.522060 0.000000 4.851815 4.728033 5.397180 6.810783 6.983246 3.444164 6.110824 8.265957 6.735169 2.175839 3.915929 8.752997 8.060141 1.095953 3.438595 2.179028 5.553028 4.943650 5.615595 7.393884 7.444289 9.027596 6.352350 2.515306 5.013526 9.806332 8.685661 0.000000 5.787341 4.713701 5.446941 6.802498 7.554287 3.447721 7.088111 8.960530 8.143970 3.922373 2.177431 9.825750 9.456783 3.439758 1.095849 2.180239 4.762600 5.765280 4.989666 7.518301 6.803781 9.487983 8.040469 5.016599 2.503322 10.898720 10.302078 4.346485 0.000000 6.102385 5.452708 6.177434 7.680060 8.190430 3.936391 7.479371 9.585430 8.326413 3.445554 3.442346 10.272857 9.699560 2.182409 2.181156 1.095842 5.933610 6.059116 5.988761 8.320276 8.019775 10.242698 8.020958 4.354732 4.346663 11.360794 10.425988 2.512652 2.513752 0.000000 1.5657803 0.2672084 0.2416674 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= 185 185 185 185 185 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= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.08D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.078565470581 -654.172219412873 -0.093653942292 -654.312881293682 -0.140661880809 -654.317212676456 -0.004331382775 -654.330144729971 -0.012932053515 -654.330471599850 -0.000326869879 -654.330485552203 -0.000013952353 -654.330493858230 -0.000008306027 -654.330537261305 -0.000043403075 -654.330537332169 -0.000000070864 -654.330537466403 -0.000000134234 -654.330537512299 -0.000000045896 -654.330537523880 -0.000000011580 -654.330537524070 -0.000000000190 -654.330537524093 -0.000000000023 -654.330537524073 0.000000000020 -654.330537524 16 6.518789454777e+02 -3.539691424235e+03 1.224577757189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41974590e-01 7.22060551e-01 8.30491654e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 -0.011779674 -0.016711577 0.002711715 -0.025264114 0.012183877 -0.000905953 0.004252537 0.004455287 0.002179179 -0.001606645 0.002421735 0.001603084 0.004105249 0.013595903 0.000491622 0.019469825 -0.001148899 -0.004125963 0.014493700 -0.006353337 0.002669541 0.002636570 -0.001532146 0.000487622 0.002132439 -0.013247569 -0.002575221 0.001815022 -0.007898668 0.011065125 -0.001580178 0.006840712 -0.005691859 0.015247270 0.006338249 0.001357921 0.001810467 -0.009701958 -0.001306732 -0.002887486 -0.006246627 0.006224346 -0.007719695 0.006730966 -0.004942985 -0.013453532 -0.003688984 0.001670405 0.002084358 0.006803477 -0.006129939 -0.003554757 -0.004210673 0.003831764 -0.006301431 0.001453510 -0.001954091 0.004309689 0.004663032 0.002566134 -0.000080422 0.007066426 -0.004643627 0.000598016 0.006744004 0.001764858 -0.005595516 -0.003095640 -0.001003212 0.007002051 -0.001576067 -0.000877351 0.003184991 0.004564928 -0.004984816 0.006533344 0.000660462 0.000239530 0.003044665 -0.005596596 -0.000878912 -0.001590921 -0.004959217 0.004084497 -0.004721491 0.003193300 -0.003434693 -0.006584330 -0.001747909 0.000508013 0.025264114 0.006742558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.340403600140 -654.340423582597 -0.000019982456 -654.340423559830 0.000000022766 -654.340423664750 -0.000000104919 -654.340423680039 -0.000000015289 -654.340423681796 -0.000000001757 -654.340423681898 -0.000000000102 -654.340423681927 -0.000000000030 -654.340423682 8 6.509061412160e+02 -3.509214673480e+03 1.209959172281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783287 -9.964041 -9.955738 -9.915868 -9.910691 -9.908115 -9.908029 -9.907717 -9.906498 -9.906310 -9.906042 -9.902604 -9.901623 -9.901256 -9.897192 -9.896695 -0.960852 -0.781430 -0.771062 -0.737324 -0.701785 -0.674726 -0.665673 -0.660953 -0.603659 -0.573475 -0.548950 -0.544171 -0.531212 -0.499352 -0.465784 -0.464714 -0.442690 -0.424825 -0.402905 -0.401370 -0.395765 -0.386699 -0.379192 -0.373924 -0.370398 -0.353365 -0.348057 -0.342662 -0.320938 -0.316569 -0.310971 -0.304929 -0.299982 -0.290188 -0.273778 -0.262838 -0.226132 -0.221007 -0.215938 -0.186265 -0.040322 -0.037928 -0.033928 -0.020952 0.058928 0.085031 0.089430 0.094953 0.102887 0.111678 0.113622 0.115299 0.131524 0.137666 0.141531 0.143504 0.149499 0.155653 0.163587 0.170256 0.175117 0.176539 0.187220 0.195493 0.213237 0.216137 0.224233 0.230758 0.244377 0.245278 0.251334 0.267565 0.274031 0.280604 0.283701 0.289999 0.298985 0.310264 0.318211 0.327916 0.337279 0.341229 0.348604 0.352654 0.355713 0.363524 0.371688 0.374006 0.380492 0.384900 0.389135 0.398064 0.402433 0.405936 0.413099 0.417408 0.420963 0.426033 0.432703 0.438235 0.445783 0.453394 0.470136 0.487608 0.492274 0.497028 0.521033 0.534035 0.556517 0.570075 0.594918 0.606533 0.610364 0.618738 0.627301 0.635404 0.651207 0.655940 0.671622 0.700095 0.723851 0.736790 0.749258 0.768254 0.858006 0.872738 0.895899 0.910716 0.916626 0.928766 0.934708 0.957613 0.959719 0.982018 0.985634 1.022966 1.033216 1.043715 1.056672 1.091755 1.120975 1.123688 1.138779 1.172272 1.186292 1.192318 1.199571 1.232362 1.259490 1.296879 1.337032 1.362096 1.449075 1.476938 1.507710 1.836272 22.290350 22.358715 22.516971 22.541359 22.556240 22.578879 22.586652 22.627370 22.657021 22.665903 22.677625 22.688191 22.694182 22.777996 22.787001 41.588967 29.115853 15.958587 15.955331 15.954247 15.954990 15.956779 15.955044 15.955694 15.956084 15.956669 15.956027 15.954550 15.956216 15.954899 15.954368 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2.105379 1.935298 2.155865 2.214020 2.998780 2.860771 2.278756 2.071095 1.921303 2.383672 2.804620 2.449388 2.375025 2.291851 2.794785 2.665675 2.822918 2.967282 2.960453 2.910359 2.957150 2.918731 2.951279 2.874416 2.995512 2.985521 2.960818 3.023927 3.034147 2.683843 2.632013 2.669559 2.696189 2.700944 2.615191 2.639066 2.733207 3.037687 2.740709 2.738507 2.726309 2.924169 2.857232 2.904661 2.968323 5.438576 57.409373 57.407990 57.414537 57.410198 57.406044 57.409350 57.404990 57.403022 57.388603 57.395698 57.392543 57.396721 57.383744 57.381905 57.382929 105.840868 6.509061412160D+02 PT1705.100S 2017-06-20T13:50:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.261699 -0.159741 -0.485374 -0.548243 0.363071 0.464535 0.159517 -0.414779 -0.396205 -0.395084 -0.451962 -0.257075 -0.220705 -0.233282 -0.235049 -0.246276 0.230355 0.239090 0.238494 0.236921 0.224949 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0.9706 21.1283 -4519.7749 -796.5133 -289.2810 4.9318 29.2869 -12.4503 4.7743 -0.1742 -6.1568 -923.6491 -950.0109 -177.1459 -36.4804 -12.2064 7.8533 0 -654.3404237 9.099E-9 1.316E-5 3.2025252,1.631483,-4.8340082,0.2714795,0.7277959,-2.4132641 C01 [X(C15H14O1)] -0.1871909 0.7426409 0.1156093 @ -0.000051339 -0.000005180 0.000015339 -0.000009150 -0.000040165 -0.000023889 0.000018470 0.000024607 0.000021934 -0.000016151 -0.000018615 -0.000006273 -0.000028565 0.000005507 0.000002832 0.000012771 0.000023520 -0.000016505 0.000063510 0.000016660 -0.000007619 0.000005642 0.000001319 -0.000001454 -0.000004089 0.000001471 -0.000003280 -0.000018086 -0.000012531 0.000010928 -0.000001268 -0.000009804 -0.000000535 -0.000008659 0.000002212 -0.000004450 0.000007259 0.000003332 0.000007161 0.000016567 -0.000000937 0.000001648 -0.000001521 -0.000003132 0.000009069 -0.000000021 -0.000001648 -0.000013729 0.000005053 0.000007180 0.000005282 -0.000002390 -0.000001327 -0.000003172 -0.000002792 -0.000004116 -0.000001278 0.000000252 0.000000249 0.000007112 0.000004158 0.000007446 0.000008884 0.000001111 0.000000604 0.000000963 0.000000565 0.000006055 -0.000001486 0.000004875 -0.000000084 -0.000004275 0.000000517 -0.000003130 0.000001124 -0.000000328 0.000006254 -0.000000141 0.000001750 0.000005893 -0.000000248 -0.000000521 -0.000002647 -0.000003760 0.000000381 -0.000004948 -0.000000027 0.000002002 -0.000004043 -0.000000152 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000094156 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2403.inp" -scrdir="/scratch/" chk=000094156-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 000094156 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 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 15.9949146 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 0 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 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| 0.000065 0.000015 0.024574 0.008073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.561241e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.0089267258 188 440 188 56 56 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487816 0.000000 2.484010 1.546864 0.000000 2.968398 2.530495 1.543405 0.000000 2.492048 2.870312 2.527095 1.523850 0.000000 2.422938 1.517774 2.555608 3.900973 4.319279 0.000000 1.411328 2.465725 2.834324 2.556459 1.421734 3.724354 0.000000 3.751767 4.280275 3.841585 2.568202 1.415782 5.729335 2.430591 0.000000 2.391623 3.734554 4.231140 3.864079 2.471178 4.810921 1.414864 2.816685 0.000000 2.822959 2.554461 3.365930 4.733531 4.931879 1.416545 4.133620 6.276516 4.983884 0.000000 3.680562 2.537825 3.412783 4.728790 5.384817 1.416452 4.932241 6.792066 6.049816 2.443829 0.000000 4.230231 5.124816 4.967368 3.871022 2.468395 6.498314 2.821438 1.411338 2.448095 6.879491 7.650575 0.000000 3.694640 4.900169 5.118127 4.374022 2.850471 6.106729 2.442488 2.442018 1.408965 6.318968 7.325664 1.416500 0.000000 4.204547 3.849647 4.597500 6.047206 6.337019 2.453291 5.535152 7.684043 6.313952 1.412587 2.820014 8.276547 7.665734 0.000000 4.825910 3.841143 4.631771 6.043465 6.696844 2.457187 6.157195 8.111718 7.188615 2.826549 1.412949 8.929674 8.517569 2.444951 0.000000 5.039586 4.356978 5.122294 6.609227 7.105528 2.840551 6.412487 8.504552 7.305271 2.452400 2.448499 9.208689 8.669901 1.414661 1.414048 0.000000 2.108075 1.111145 2.177261 2.720248 3.095336 2.165752 2.834199 4.409956 4.038251 3.424723 2.670151 5.269552 5.113449 4.596433 4.068496 4.857921 0.000000 2.705356 2.166763 1.106575 2.195803 2.882719 2.795256 3.054089 4.093297 4.316614 3.129321 3.841821 5.112546 5.197250 4.315660 4.856534 5.054693 3.081870 0.000000 3.433973 2.175788 1.105000 2.196620 3.485114 2.769658 3.898198 4.723010 5.306008 3.723583 3.186602 5.941724 6.178598 4.737029 4.326280 4.989579 2.543063 1.783695 0.000000 3.906104 3.491101 2.188013 1.105910 2.165481 4.727135 3.377191 2.749887 4.565818 5.435918 5.534154 4.120701 4.859053 6.695809 6.774749 7.283911 3.775757 2.483443 2.599665 0.000000 3.521038 2.875742 2.179612 1.109656 2.169478 4.248649 3.168713 3.004733 4.426045 5.313152 4.807752 4.305682 4.879920 6.579146 6.178267 6.951172 2.622713 3.097081 2.456887 1.773464 0.000000 4.649796 4.931081 4.219595 2.763062 2.167545 6.393415 3.423828 1.097720 3.914363 7.022854 7.357790 2.175697 3.437257 8.411884 8.693799 9.163506 4.998596 4.502461 4.929615 2.580188 3.036697 0.000000 2.568380 4.035551 4.812493 4.720120 3.449361 4.832057 2.164255 3.910887 1.094558 4.812294 6.064741 3.450766 2.190898 6.026475 7.071222 7.058570 4.372831 4.838018 5.864799 5.488533 5.271236 5.008521 0.000000 2.498162 2.753111 3.422912 4.606264 4.538853 2.170377 3.635262 5.777440 4.311812 1.094556 3.431575 6.240041 5.606029 2.184220 3.920846 3.447586 3.749567 2.966291 4.040138 5.248255 5.350536 6.586796 4.109007 0.000000 4.030226 2.738464 3.509775 4.604963 5.385487 2.180256 5.117537 6.743101 6.295010 3.439313 1.097704 7.680718 7.482720 3.917646 2.176867 3.441165 2.446845 4.199315 3.122427 5.431690 4.430494 7.214967 6.421367 4.337811 0.000000 5.325174 6.194554 5.949600 4.745931 3.456578 7.583763 3.916529 2.178748 3.441729 7.959719 8.722167 1.095103 2.184698 9.353765 10.012306 10.297537 6.300518 6.077299 6.881978 4.837110 5.107633 2.506994 4.361823 7.295360 8.716919 0.000000 4.561548 5.862808 6.173808 5.469549 3.946059 6.981244 3.434035 3.438139 2.170669 7.085121 8.211377 2.184416 1.095598 8.376853 9.352081 9.429024 6.067878 6.204888 7.244738 5.933913 5.957064 4.346876 2.524435 6.313675 8.405495 2.522060 0.000000 4.851814 4.728033 5.397180 6.810783 6.983245 3.444164 6.110824 8.265958 6.735169 2.175839 3.915930 8.752998 8.060141 1.095953 3.438595 2.179028 5.553028 4.943650 5.615595 7.393884 7.444289 9.027595 6.352350 2.515306 5.013526 9.806332 8.685660 0.000000 5.787341 4.713701 5.446941 6.802498 7.554288 3.447721 7.088112 8.960530 8.143971 3.922373 2.177431 9.825750 9.456783 3.439759 1.095849 2.180238 4.762600 5.765280 4.989666 7.518302 6.803782 9.487984 8.040470 5.016599 2.503323 10.898720 10.302078 4.346485 0.000000 6.102385 5.452708 6.177434 7.680060 8.190431 3.936391 7.479371 9.585430 8.326414 3.445555 3.442346 10.272858 9.699560 2.182410 2.181157 1.095842 5.933610 6.059116 5.988762 8.320277 8.019775 10.242698 8.020959 4.354732 4.346664 11.360794 10.425988 2.512653 2.513753 0.000000 C15H14O 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5657802 0.2672084 0.2416674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.08D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.111669658028 -654.194016686062 -0.082347028034 -654.320578236032 -0.126561549970 -654.326487002105 -0.005908766073 -654.339823721856 -0.013336719751 -654.340316311297 -0.000492589441 -654.340331237709 -0.000014926412 -654.340341561909 -0.000010324201 -654.340426771943 -0.000085210033 -654.340426718408 0.000000053535 -654.340426957840 -0.000000239432 -654.340427003036 -0.000000045196 -654.340427015130 -0.000000012094 -654.340427015450 -0.000000000319 -654.340427015450 0.000000000000 -654.340427015468 -0.000000000018 -654.340427015 16 6.509061303058e+02 -3.509214614166e+03 1.209959130119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 3.91D+02 9.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 8.81D+01 1.46D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 3.78D-01 6.28D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 9.46D-05 9.90D-04. 61 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 2.56D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 2.59D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 9.97D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.975 -2.784 147.640 3.853 -9.434 95.360 383.833 0.182 297.871 13.441 -30.440 171.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.500S 2017-06-21T11:31:54.000+02:00 -18.78329 -9.96404 -9.95574 -9.91587 -9.91069 -9.90812 -9.90803 -9.90772 -9.90650 -9.90631 -9.90604 -9.90260 -9.90162 -9.90126 -9.89719 -9.89670 -0.96085 -0.78143 -0.77106 -0.73732 -0.70178 -0.67473 -0.66567 -0.66095 -0.60366 -0.57348 -0.54895 -0.54417 -0.53121 -0.49935 -0.46578 -0.46471 -0.44269 -0.42483 -0.40291 -0.40137 -0.39577 -0.38670 -0.37919 -0.37392 -0.37040 -0.35337 -0.34806 -0.34266 -0.32094 -0.31657 -0.31097 -0.30493 -0.29998 -0.29019 -0.27378 -0.26284 -0.22613 -0.22101 -0.21594 -0.18627 -0.04032 -0.03793 -0.03393 -0.02095 0.05893 0.08503 0.08943 0.09495 0.10289 0.11168 0.11362 0.11530 0.13152 0.13766 0.14153 0.14350 0.14950 0.15565 0.16359 0.17026 0.17512 0.17654 0.18722 0.19549 0.21324 0.21614 0.22423 0.23076 0.24438 0.24528 0.25133 0.26756 0.27403 0.28060 0.28370 0.28999 0.29898 0.31026 0.31821 0.32792 0.33728 0.34123 0.34860 0.35266 0.35571 0.36352 0.37169 0.37401 0.38049 0.38490 0.38914 0.39807 0.40244 0.40594 0.41310 0.41740 0.42096 0.42603 0.43271 0.43823 0.44578 0.45339 0.47013 0.48760 0.49227 0.49702 0.52103 0.53403 0.55652 0.57008 0.59492 0.60653 0.61036 0.61874 0.62730 0.63540 0.65121 0.65595 0.67163 0.70009 0.72385 0.73679 0.74926 0.76825 0.85801 0.87273 0.89590 0.91072 0.91663 0.92876 0.93471 0.95761 0.95972 0.98202 0.98563 1.02297 1.03322 1.04372 1.05668 1.09175 1.12097 1.12369 1.13878 1.17227 1.18629 1.19232 1.19957 1.23237 1.25949 1.29688 1.33703 1.36209 1.44907 1.47693 1.50771 1.83627 22.29035 22.35871 22.51697 22.54136 22.55624 22.57888 22.58665 22.62737 22.65702 22.66590 22.67762 22.68819 22.69418 22.77800 22.78700 41.58897 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 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 -0.292193 -0.161714 -0.461600 -0.536036 0.373222 0.462584 0.155728 -0.406667 -0.382312 -0.385430 -0.440838 -0.255250 -0.217949 -0.225885 -0.226100 -0.240777 0.221795 0.236872 0.228049 0.233682 0.218574 0.229308 0.250814 0.260962 0.230020 0.225320 0.227340 0.225190 0.225268 0.228023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.292193 0.060081 0.003321 -0.083781 0.373222 0.462584 0.155728 -0.177359 -0.131498 -0.124468 -0.210818 -0.029930 0.009391 -0.000695 -0.000832 -0.012754 0.00000 -1.86890671e-01 7.40126372e-01 1.31089436e-01 2.29975168e+02 -2.78381896e+00 1.47640125e+02 3.85270690e+00 -9.43370339e+00 9.53599827e+01 -12.5192 -0.0006 -0.0005 -0.0003 2.4709 5.4233 25.6288 43.2778 77.4707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5262 43.2637 77.4675 139.9095 153.7827 240.1887 253.8639 268.2725 281.8894 369.9966 402.8392 427.9022 454.3409 509.0209 519.2986 532.6908 566.7827 586.3860 616.8604 643.7741 704.9902 713.2796 722.4275 759.1154 762.2188 811.4689 823.2698 855.7939 860.1599 872.0902 910.2070 923.5509 942.0546 975.4365 979.4851 982.6214 990.1143 997.6329 1025.5406 1026.5623 1044.3225 1067.0871 1083.8417 1102.8474 1164.6709 1167.2566 1172.0644 1183.9012 1187.9398 1196.4788 1219.2005 1223.6663 1272.0915 1286.9679 1308.8338 1327.1910 1336.3850 1354.9138 1385.5714 1387.8826 1438.7837 1443.6691 1454.0135 1459.9144 1480.6173 1485.0889 1587.5463 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