Gaussian 09 GINC-KIMIK2025 CBGUSER 000018935 EM64L-G09RevD.01 25-Apr-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 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7086.inp" -scrdir="/scratch/" chk=000018935.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 000018935 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 16 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 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 2 31 3 10 11 6 7 5 12 13 14 8 9 8 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4463 0.972 1.4915 1.5501 1.5453 1.3949 1.395 1.4912 1.5406 1.5405 1.0986 1.3948 1.3949 1.3948 1.0843 1.3949 1.0862 1.0868 1.0865 1.0972 1.0953 1.0965 1.0967 1.0956 1.0955 1.0954 1.0953 1.0956 1.0957 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 6 5 5 5 12 12 13 4 4 8 3 3 8 3 3 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 3 10 11 10 11 11 6 7 7 12 13 14 13 14 14 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.4752 110.4737 104.7633 106.6864 114.8974 110.7717 108.7867 120.0222 119.9793 119.9985 112.4798 112.4852 108.8393 109.8152 106.4269 106.4271 119.9912 120.002 120.0069 120.0078 123.1537 116.8385 119.9897 121.5617 118.4456 119.9928 120.9182 119.0891 120.0045 121.2259 118.7695 110.2494 112.1998 111.4587 107.6687 105.5243 109.4577 110.5238 111.4387 112.362 108.2823 105.5979 108.3872 111.9627 110.5024 110.7925 107.7141 107.8316 107.8794 110.7891 110.5036 111.961 107.8739 107.8425 107.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 1 1 10 10 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 2 2 7 7 2 2 6 6 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 4 4 9 9 4 4 8 8 3 3 15 15 3 3 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 3 10 11 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 15 8 15 9 16 9 16 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 61.6179 -174.1108 -58.854 118.2319 -61.7599 -0.0081 -179.9999 -123.7717 56.2365 56.7239 176.721 -60.1184 178.1293 -61.8736 61.287 -57.0601 62.937 -173.9024 -60.5945 178.9505 57.0811 179.1249 58.6699 -63.1995 51.9231 -68.5319 169.5987 -179.9912 0.0677 0.0006 -179.9405 179.9956 0.6393 0.0038 -179.3524 -117.6906 62.3497 117.6759 -62.2838 -0.0091 -179.9688 -65.3049 174.625 55.1135 60.7843 -59.2857 -178.7972 175.5947 55.5247 -63.9868 -55.1317 -174.635 65.2972 178.7821 59.2789 -60.789 63.9719 -55.5314 -175.5992 -179.9546 0.0206 0.005 179.9803 179.9591 -0.1723 -0.0006 179.868 -0.005 -179.9807 179.9397 -0.0359 -0.0038 -179.8757 179.3724 -0.4995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6120 LenP2D= 20708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.56D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00230 0.00231 0.00262 0.00307 0.00812 0.00883 0.01561 0.01647 0.02145 0.02155 0.02157 0.02158 0.02160 0.02166 0.02187 0.03833 0.04090 0.04848 0.05368 0.05393 0.05409 0.05421 0.05477 0.05481 0.05603 0.05732 0.05792 0.07031 0.07561 0.14902 0.15829 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16030 0.16046 0.16112 0.16327 0.16724 0.16833 0.17478 0.17996 0.18451 0.22007 0.22968 0.24286 0.25062 0.25606 0.26114 0.27733 0.28476 0.28540 0.31605 0.33516 0.33846 0.34006 0.34070 0.34143 0.34159 0.34166 0.34175 0.34198 0.34200 0.34210 0.34232 0.34310 0.34776 0.35005 0.35205 0.35268 0.35429 0.37793 0.42117 0.43108 0.45985 0.46542 0.46584 0.50543 0.52932 RFO step: Lambda=-8.74660360D-08. 1 2 0.00057040 0.00000055 0.00000049 0.00000015 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 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 2.83311 1.87446 2.91497 2.90378 2.92860 2.67406 2.68906 2.89254 2.93342 2.93390 2.09571 2.67432 2.68369 2.67191 2.06809 2.66172 2.07588 2.07387 2.07281 2.08459 2.08682 2.08425 2.08611 2.08903 2.08809 2.09018 2.08994 2.08776 2.08786 2.09005 2.09020 1.89649 1.90775 1.79909 1.89727 1.99072 1.93842 1.92383 2.14825 2.08555 2.04915 1.94855 1.94724 1.87613 1.93317 1.87740 1.87761 2.11388 2.11859 2.05071 2.11293 2.09434 2.07591 2.12026 2.09560 2.06723 2.12085 2.07958 2.08276 2.11243 2.09043 2.08031 1.89738 1.94585 1.93419 1.89455 1.87992 1.91029 1.90854 1.93579 1.95095 1.90085 1.88709 1.87929 1.93851 1.92956 1.94114 1.88027 1.88150 1.89074 1.94117 1.92986 1.93765 1.89087 1.88137 1.88082 0.79576 2.91913 -1.32266 2.01836 -1.09956 0.01520 -3.10272 -2.17151 0.99375 0.99717 3.08501 -1.06570 3.06344 -1.13190 1.00057 -1.02533 1.06252 -3.08820 -0.96947 -3.06609 1.11957 -3.06900 1.11757 -0.97996 0.99047 -1.10615 3.07951 -3.11656 0.02409 0.00182 -3.14071 3.11164 -0.04552 -0.00761 3.11841 -2.06777 1.07789 2.04182 -1.09571 -0.01273 3.13292 -1.10408 3.09275 0.99150 1.07737 -1.00899 -3.11024 3.12483 1.03847 -1.06277 -0.99331 -3.09494 1.10156 3.10769 1.00606 -1.08063 1.06035 -1.04128 -3.12797 3.14086 0.00107 -0.00465 3.13875 3.13654 0.00089 -0.00113 -3.13678 0.00433 -3.13907 -3.13633 0.00345 0.00740 -3.14010 -3.11886 0.01682 -0.00010 0.00001 0.00007 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00057 0.00005 0.00021 0.00004 0.00020 0.00003 0.00002 -0.00004 0.00003 0.00004 0.00002 0.00003 0.00006 -0.00007 0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00010 -0.00008 0.00022 0.00026 -0.00019 -0.00018 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00006 -0.00006 0.00009 0.00010 0.00002 0.00004 -0.00007 0.00003 -0.00010 0.00008 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00002 -0.00010 0.00009 0.00017 0.00003 -0.00016 -0.00002 -0.00019 -0.00004 0.00013 0.00012 0.00001 -0.00007 -0.00006 0.00000 0.00005 0.00002 0.00006 0.00000 -0.00005 -0.00009 0.00007 0.00002 0.00005 0.00330 0.00316 0.00340 -0.00007 0.00023 -0.00017 0.00013 0.00010 0.00040 0.00120 0.00134 0.00113 0.00115 0.00128 0.00108 0.00078 0.00091 0.00071 -0.00036 -0.00039 -0.00024 -0.00032 -0.00035 -0.00021 0.00005 0.00002 0.00017 0.00025 0.00034 -0.00005 0.00005 -0.00023 -0.00014 0.00005 0.00014 0.00013 0.00013 0.00025 0.00025 0.00019 0.00019 0.00011 0.00012 0.00009 0.00000 0.00001 -0.00003 0.00014 0.00015 0.00012 -0.00003 -0.00008 -0.00006 0.00007 0.00002 0.00004 -0.00006 -0.00012 -0.00009 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00004 0.00002 -0.00005 -0.00007 -0.00004 0.00003 -0.00013 -0.00006 -0.00011 -0.00004 0.00014 -0.00009 -0.00011 -0.00006 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00010 0.00004 0.00004 0.00016 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0.00000 0.00003 0.00002 0.00005 0.00004 0.00004 0.00001 0.00010 0.00006 -0.00068 0.00001 0.00035 -0.00005 0.00009 -0.00004 0.00006 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00011 0.00005 -0.00009 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00020 -0.00004 0.00025 0.00043 -0.00049 0.00000 -0.00008 -0.00002 0.00001 -0.00001 -0.00007 -0.00002 -0.00014 0.00003 0.00011 0.00009 -0.00002 0.00007 -0.00005 0.00000 -0.00014 0.00015 0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00003 0.00002 0.00009 -0.00009 -0.00007 0.00010 0.00008 -0.00009 -0.00010 -0.00018 0.00005 0.00008 0.00016 0.00000 -0.00011 0.00000 0.00000 0.00004 0.00002 0.00006 -0.00001 0.00000 -0.00011 0.00007 0.00003 0.00002 0.00262 0.00217 0.00239 -0.00093 -0.00015 -0.00093 -0.00015 -0.00043 0.00035 0.00132 0.00145 0.00122 0.00119 0.00131 0.00108 0.00074 0.00086 0.00063 -0.00020 -0.00012 -0.00004 -0.00042 -0.00034 -0.00026 0.00029 0.00037 0.00045 0.00070 0.00077 -0.00007 0.00000 -0.00071 -0.00067 0.00003 0.00007 0.00019 0.00006 0.00022 0.00009 0.00020 0.00008 0.00027 0.00029 0.00021 0.00021 0.00023 0.00015 0.00041 0.00043 0.00035 -0.00019 -0.00027 -0.00023 -0.00010 -0.00018 -0.00014 -0.00031 -0.00039 -0.00035 -0.00015 -0.00012 -0.00002 0.00000 0.00012 0.00008 -0.00001 -0.00004 0.00006 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 2.83244 1.87447 2.91532 2.90373 2.92869 2.67403 2.68911 2.89255 2.93342 2.93392 2.09570 2.67434 2.68372 2.67181 2.06813 2.66163 2.07588 2.07390 2.07284 2.08458 2.08684 2.08425 2.08612 2.08900 2.08805 2.09018 2.08995 2.08775 2.08785 2.09005 2.09020 1.89669 1.90771 1.79934 1.89769 1.99023 1.93842 1.92375 2.14824 2.08556 2.04915 1.94848 1.94721 1.87599 1.93320 1.87751 1.87770 2.11386 2.11866 2.05066 2.11293 2.09420 2.07606 2.12027 2.09560 2.06722 2.12089 2.07952 2.08276 2.11244 2.09040 2.08033 1.89747 1.94576 1.93411 1.89464 1.88000 1.91020 1.90843 1.93561 1.95101 1.90093 1.88725 1.87929 1.93840 1.92956 1.94114 1.88031 1.88151 1.89081 1.94116 1.92986 1.93754 1.89094 1.88140 1.88084 0.79838 2.92130 -1.32027 2.01743 -1.09970 0.01427 -3.10286 -2.17195 0.99410 0.99849 3.08646 -1.06448 3.06463 -1.13059 1.00165 -1.02459 1.06338 -3.08757 -0.96968 -3.06621 1.11953 -3.06943 1.11723 -0.98022 0.99075 -1.10578 3.07996 -3.11586 0.02486 0.00175 -3.14071 3.11094 -0.04619 -0.00757 3.11848 -2.06758 1.07795 2.04203 -1.09562 -0.01253 3.13300 -1.10381 3.09304 0.99171 1.07758 -1.00876 -3.11009 3.12524 1.03890 -1.06242 -0.99349 -3.09521 1.10133 3.10759 1.00588 -1.08077 1.06004 -1.04167 -3.12832 3.14071 0.00095 -0.00467 3.13875 3.13665 0.00098 -0.00114 -3.13682 0.00440 -3.13903 -3.13633 0.00342 0.00741 -3.14007 -3.11889 0.01681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.002769 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.769511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 2 31 3 10 11 6 7 5 12 13 14 8 9 8 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4992 0.9919 1.5425 1.5366 1.5497 1.4151 1.423 1.5307 1.5523 1.5526 1.109 1.4152 1.4201 1.4139 1.0944 1.4085 1.0985 1.0974 1.0969 1.1031 1.1043 1.1029 1.1039 1.1055 1.105 1.1061 1.106 1.1048 1.1048 1.106 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 2 2 6 5 5 5 12 12 13 4 4 8 3 3 8 3 3 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 3 10 11 10 11 11 6 7 7 12 13 14 13 14 14 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.6608 109.3059 103.0801 108.7054 114.0599 111.0633 110.2274 123.0859 119.493 117.4079 111.6436 111.5685 107.4945 110.7626 107.567 107.5791 121.1164 121.3863 117.4969 121.0621 119.9968 118.941 121.4821 120.0688 118.4433 121.5156 119.1513 119.3331 121.0335 119.7727 119.193 108.7122 111.4889 110.8207 108.5495 107.7117 109.4517 109.351 110.9126 111.7813 108.9108 108.1225 107.6752 111.0682 110.5554 111.2191 107.7317 107.8018 108.3316 111.2209 110.573 111.0192 108.3387 107.7947 107.7629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 1 1 10 10 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 2 2 7 7 2 2 6 6 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 4 4 9 9 4 4 8 8 3 3 15 15 3 3 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 3 10 11 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 15 8 15 9 16 9 16 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 45.5937 167.254 -75.7828 115.6438 -62.9999 0.871 -177.7727 -124.4186 56.9378 57.1335 176.7582 -61.0603 175.522 -64.8533 57.3283 -58.7471 60.8777 -176.9408 -55.5468 -175.674 64.1464 -175.841 64.0318 -56.1478 56.7496 -63.3777 176.4428 -178.5659 1.3802 0.1043 -179.9496 178.2839 -2.6084 -0.436 178.6717 -118.4744 61.7585 116.9874 -62.7797 -0.7296 179.5033 -63.259 177.2013 56.8087 61.7288 -57.8109 -178.2035 179.0398 59.5002 -60.8925 -56.9123 -177.3268 63.1147 178.0575 57.6429 -61.9156 60.7538 -59.6608 -179.2192 179.9579 0.0615 -0.2663 179.8373 179.7103 0.0511 -0.0649 -179.7241 0.2482 -179.8555 -179.6984 0.1978 0.4242 -179.9147 -178.6975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446293 0.000000 2.413554 1.491466 0.000000 6.422838 5.772425 4.280959 0.000000 4.974952 4.281182 2.789715 1.491244 0.000000 3.479567 2.500447 1.394941 3.781471 2.415825 0.000000 3.001067 2.499949 1.394989 3.781759 2.416067 2.416132 0.000000 4.644348 3.782129 2.416091 2.499780 1.394846 1.394811 2.789973 0.000000 4.297582 3.781769 2.416005 2.499923 1.394853 2.789669 1.394918 2.416033 0.000000 2.374281 1.550113 2.563972 6.577308 5.130431 2.848901 3.860959 4.241457 4.977988 0.000000 2.400672 1.545313 2.499444 6.483264 5.040669 3.602793 3.015939 4.749850 4.321651 2.516686 0.000000 6.868250 6.519286 5.074257 1.540561 2.520705 4.742893 4.393517 3.577532 3.099269 7.420943 7.336534 0.000000 7.292273 6.518334 5.073415 1.540469 2.520708 4.742331 4.392690 3.577422 3.098754 7.420036 6.910448 2.520978 0.000000 6.946147 6.214822 4.750872 1.098649 2.118711 3.941657 4.534714 2.548812 3.394358 6.789968 7.028092 2.130170 2.130094 0.000000 3.771716 2.760942 2.185397 4.617482 3.376072 1.084307 3.418831 2.118219 3.872791 2.475299 3.919970 5.601412 5.600441 4.570948 0.000000 2.907895 2.733466 2.170682 4.636433 3.389582 3.410650 1.086155 3.875803 2.137495 4.258969 2.870886 5.081248 5.085481 5.487393 4.338748 0.000000 5.530457 4.644104 3.394696 2.722464 2.164341 2.144861 3.876632 1.086758 3.406956 4.824194 5.650504 3.820305 3.820312 2.304245 2.412765 4.962528 0.000000 5.000086 4.640120 3.392162 2.727930 2.167316 3.875947 2.141258 3.408673 1.086457 5.947261 4.995386 2.985987 2.987352 3.784580 4.959231 2.435194 4.318025 0.000000 2.591994 2.187217 3.495077 7.632900 6.169397 3.936728 4.675273 5.331108 5.897538 1.097172 2.730384 8.435492 8.444562 7.878093 3.551155 4.877350 5.918410 6.807657 0.000000 3.355161 2.210356 2.878010 6.538282 5.155996 2.840850 4.200948 4.149844 5.176682 1.095338 2.806848 7.567679 7.262768 6.648909 2.284182 4.718905 4.597212 6.182115 1.770046 0.000000 2.637543 2.201967 2.863041 6.521102 5.138667 2.824275 4.186122 4.132903 5.160194 1.096468 3.485356 7.246190 7.550315 6.632223 2.270558 4.702280 4.581440 6.165332 1.746424 1.789454 0.000000 2.660133 2.186082 3.450953 7.555333 6.098220 4.487181 4.040331 5.724918 5.381842 2.692485 1.096659 8.378599 8.006460 8.074058 4.627902 3.790168 6.578093 6.034703 2.444728 3.055559 3.695826 0.000000 3.370308 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3.165052 3.850570 1.786352 1.786927 0.000000 0.991923 2.045290 2.549672 6.223203 4.808444 3.777965 2.646599 4.733630 3.888426 3.248346 2.777241 6.489006 7.043847 6.854873 4.288356 2.327060 5.717189 4.426908 3.517346 4.159139 3.473166 3.127552 3.779319 2.686058 6.158389 7.591709 6.238141 7.198770 8.072844 6.759405 0.000000 1.9109852 0.3655414 0.3541080 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6099 LenP2D= 20572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.34D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.211932761917 -542.320314696092 -0.108381934176 -542.539513971752 -0.219199275659 -542.546884999244 -0.007371027492 -542.551256654452 -0.004371655209 -542.551581950538 -0.000325296086 -542.551602669877 -0.000020719339 -542.551605117134 -0.000002447257 -542.551718952540 -0.000113835407 -542.551719230975 -0.000000278435 -542.551719215339 0.000000015636 -542.551719272714 -0.000000057375 -542.551719275175 -0.000000002461 -542.551719275279 -0.000000000104 -542.551719275305 -0.000000000026 -542.551719275309 -0.000000000004 -542.551719275 16 5.404517827719e+02 -2.859333662094e+03 9.775255831381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96060751e-01 -2.11281919e-01 -5.15904629e-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 8 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 1 1 0.014827227 0.008060480 0.024755434 0.029007731 0.004931658 -0.020098348 0.007676619 0.011878002 -0.002667611 -0.021043180 -0.000918924 0.000077243 -0.012711985 0.003602254 -0.000567032 -0.007764669 0.009091591 -0.000919869 -0.007401016 -0.007332759 0.002411796 0.002567082 0.004209463 -0.000173806 0.006576202 -0.010598150 0.001319343 -0.000344587 -0.004889497 0.004367076 0.003638101 0.001970654 -0.005818161 0.000720734 0.002009600 0.002449746 0.000610580 0.001735964 -0.002783449 0.000309099 0.006985212 -0.000408219 0.007870158 0.001799903 -0.000001742 0.004729095 -0.006278122 -0.000759749 -0.005467581 0.004675018 -0.000262501 -0.005566353 -0.004104615 0.000262779 0.003522651 -0.004989626 -0.000691925 -0.002635467 0.001888024 -0.004489443 -0.004245965 0.002478842 0.003516893 0.005562010 0.002663298 0.001306229 -0.002313625 0.000915292 -0.005771374 -0.006497729 -0.005733360 0.000384584 0.001607556 -0.006606367 0.000160561 -0.006902226 0.000628049 -0.000236776 0.002351636 0.002314121 0.005529190 0.002327325 0.001580086 -0.005762800 -0.006844721 0.000609691 0.000162218 0.001663915 -0.006649619 0.000663078 -0.005828617 -0.015926160 0.004046634 0.029007731 0.007078655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.562867178267 -542.562888111555 -0.000020933287 -542.562887822651 0.000000288903 -542.562888262325 -0.000000439674 -542.562888266578 -0.000000004253 -542.562888268547 -0.000000001968 -542.562888268647 -0.000000000100 -542.562888268663 -0.000000000016 -542.562888269 8 5.396407562724e+02 -2.832337820369e+03 9.645112827349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -18.747100 -9.960825 -9.911775 -9.910911 -9.909732 -9.907041 -9.904184 -9.903149 -9.902682 -9.884661 -9.884367 -9.882347 -9.878539 -0.913483 -0.781200 -0.732275 -0.701794 -0.675202 -0.652542 -0.619248 -0.614107 -0.565964 -0.545563 -0.517540 -0.500589 -0.466656 -0.429821 -0.413282 -0.400005 -0.396747 -0.383060 -0.373564 -0.366873 -0.362855 -0.355809 -0.342820 -0.338180 -0.331038 -0.323017 -0.314839 -0.308024 -0.296798 -0.295782 -0.287265 -0.281482 -0.268629 -0.226062 -0.215275 -0.207025 -0.039317 -0.037824 0.054465 0.081704 0.084408 0.093901 0.107913 0.111217 0.112090 0.118425 0.124983 0.128053 0.133235 0.148464 0.158179 0.159786 0.169369 0.171938 0.178584 0.182901 0.187077 0.190232 0.194031 0.199343 0.206246 0.217226 0.218438 0.229741 0.233867 0.245170 0.256789 0.266447 0.278582 0.282107 0.293724 0.296894 0.311052 0.312938 0.328105 0.330705 0.334641 0.348758 0.357780 0.375924 0.379135 0.391661 0.393297 0.403272 0.411876 0.420477 0.431870 0.436724 0.447392 0.449422 0.455787 0.468546 0.470610 0.491308 0.504152 0.532349 0.540081 0.567260 0.583045 0.622733 0.635640 0.658389 0.677295 0.689447 0.716801 0.738516 0.768740 0.804810 0.859384 0.883536 0.897703 0.910076 0.926038 0.939341 0.950490 0.985147 1.005229 1.013175 1.023844 1.049708 1.063628 1.077478 1.085572 1.102833 1.117628 1.120952 1.126899 1.131244 1.149577 1.159013 1.191562 1.218072 1.231955 1.244426 1.276706 1.339923 1.378323 1.452077 1.512835 1.684798 22.330488 22.531668 22.563653 22.584581 22.610085 22.623144 22.637488 22.650463 22.684803 22.693686 22.746382 22.798961 41.526866 29.118389 15.961519 15.954818 15.955404 15.958794 15.954199 15.954069 15.954305 15.954380 15.957164 15.957204 15.955907 15.955394 2.476815 1.490080 1.476278 1.492655 1.581949 1.572078 1.349655 1.348981 1.457817 1.432918 1.524442 1.352372 1.260055 1.203618 1.267306 1.260490 1.114200 1.079279 1.182398 1.015972 1.171344 1.215326 1.179045 1.040742 1.192368 1.199443 1.154168 1.215011 1.268812 1.282025 1.463326 1.329490 1.819295 1.139988 1.638067 1.981022 1.366725 1.539559 1.429844 1.662561 1.217559 1.175983 1.153274 0.972200 1.075652 1.165471 1.355377 1.209730 1.257910 0.938236 1.269411 1.121202 1.267932 1.331149 1.134488 1.094732 1.023033 1.354333 1.175401 1.119835 1.099696 1.234206 1.285363 1.306365 1.381996 1.359112 1.286672 1.338998 1.417421 1.437453 1.435462 1.672861 1.484949 1.512131 1.251947 1.288936 1.396252 1.832747 1.509856 1.794077 1.482440 2.212669 2.119378 2.312615 2.230627 2.272725 1.989327 1.733407 2.051413 1.953174 2.057310 2.349503 1.987738 2.131986 1.726008 1.817421 1.694337 1.858994 2.411968 2.483477 3.281843 2.343970 2.183530 1.964617 2.168278 2.208621 2.356416 2.602191 2.793189 2.796211 2.954826 2.882032 2.909111 2.907057 3.175696 2.977037 2.977596 2.716730 2.942713 3.000746 2.824827 2.699859 2.662029 2.604419 2.602315 2.676265 2.902862 2.604794 2.774696 2.618166 2.662084 2.644773 2.568257 2.592225 3.016307 2.813938 2.818352 3.045710 2.990975 4.989793 57.410309 57.416200 57.411005 57.407084 57.400153 57.397300 57.397055 57.395512 57.379701 57.386522 57.400418 57.383323 105.848929 5.396407562724D+02 PT1442.300S 2017-04-25T01:01:40.000+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 31 O 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 H H -0.430021 0.075895 0.543472 -0.249218 0.607085 -0.416956 -0.425594 -0.515005 -0.460363 -0.765301 -0.726576 -0.705318 -0.705877 0.212763 0.255008 0.224486 0.241659 0.238644 0.241040 0.205616 0.237473 0.234532 0.227452 0.206648 0.212402 0.215119 0.230475 0.228635 0.215560 0.212730 0.333539 0.00000 -9.90704 -9.90418 -9.90315 -9.90268 -9.88466 -9.88437 -9.88235 -9.87854 -0.91348 -0.78120 -0.73227 -0.70179 -0.67520 -0.65254 -0.61925 -0.61411 -0.56596 -0.54556 -0.51754 -0.50059 -0.46666 -0.42982 -0.41328 -0.40001 -0.39675 -0.38306 -0.37356 -0.36687 -0.36285 -0.35581 -0.34282 -0.33818 -0.33104 -0.32302 -0.31484 -0.30802 -0.29680 -0.29578 -0.28726 -0.28148 -0.26863 -0.22606 -0.21527 -0.20702 -0.03932 -0.03782 0.05446 0.08170 0.08441 0.09390 0.10791 0.11122 0.11209 0.11842 0.12498 0.12805 0.13324 0.14846 0.15818 0.15979 0.16937 0.17194 0.17858 0.18290 0.18708 0.19023 0.19403 0.19934 0.20625 0.21723 0.21844 0.22974 0.23387 0.24517 0.25679 0.26645 0.27858 0.28211 0.29372 0.29689 0.31105 0.31294 0.32810 0.33071 0.33464 0.34876 0.35778 0.37592 0.37913 0.39166 0.39330 0.40327 0.41188 0.42048 0.43187 0.43672 0.44739 0.44942 0.45579 0.46855 0.47061 0.49131 0.50415 0.53235 0.54008 0.56726 0.58305 0.62273 0.63564 0.65839 0.67729 0.68945 0.71680 0.73852 0.76874 0.80481 0.85938 0.88354 0.89770 0.91008 0.92604 0.93934 0.95049 0.98515 1.00523 1.01318 1.02384 1.04971 1.06363 1.07748 1.08557 1.10283 1.11763 1.12095 1.12690 1.13124 1.14958 1.15901 1.19156 1.21807 1.23196 1.24443 1.27671 1.33992 1.37832 1.45208 1.51284 1.68480 22.33049 22.53167 22.56365 22.58458 22.61008 22.62314 22.63749 22.65046 22.68480 22.69369 22.74638 22.79896 41.52687 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 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-0.00208 -0.00311 -0.00521 -0.02838 0.02937 -0.05020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85940 0.94751 0.92844 1.20980 1.12738 1.08399 0.45322 0.34427 0.36412 1.17453 0.81386 0.74239 0.52753 0.87259 0.87099 0.74152 0.06070 0.07654 0.00995 1.17441 0.81393 0.75446 0.42203 0.89759 0.91461 0.76727 -0.14130 -0.28653 0.21253 1.17432 0.81409 0.72219 0.61003 0.85372 0.91094 0.85358 0.07602 0.18135 0.03927 1.17443 0.81395 0.75746 0.40513 0.90704 0.91425 0.75035 -0.15527 -0.32789 0.19571 1.17438 0.81398 0.74979 0.57753 0.92554 0.93215 0.75770 0.07477 0.15407 0.25558 1.17437 0.81398 0.74781 0.55589 0.92446 0.92545 0.76796 0.09166 0.13813 0.26641 1.17439 0.81399 0.74969 0.56999 0.92186 0.92784 0.76213 0.14127 0.16291 0.25858 1.17437 0.81396 0.74797 0.56923 0.92322 0.92970 0.76444 0.11735 0.15108 0.25073 1.17422 0.81425 0.72584 0.70121 0.91478 0.87872 0.92511 0.23812 0.15292 0.21240 1.17427 0.81428 0.72776 0.68241 0.92143 0.89581 0.88915 0.21784 0.20176 0.17615 1.17428 0.81433 0.72642 0.69100 0.90987 0.90982 0.87802 0.21165 0.21631 0.16165 1.17428 0.81433 0.72649 0.69051 0.90866 0.90487 0.88381 0.20986 0.20736 0.17266 0.51792 0.27298 0.51808 0.23592 0.51771 0.25971 0.51659 0.25208 0.51714 0.25403 0.50919 0.25359 0.50994 0.29047 0.51008 0.25460 0.50903 0.25968 0.50894 0.27037 0.51305 0.27524 0.51152 0.27832 0.51097 0.27641 0.51076 0.26048 0.51086 0.26168 0.51095 0.27629 0.51146 0.27793 0.49010 0.17421 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 O 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 H H -0.450545 0.109393 0.470992 -0.235523 0.564838 -0.415493 -0.406107 -0.482656 -0.442052 -0.737579 -0.700849 -0.693353 -0.692824 0.209104 0.246005 0.222576 0.231336 0.228830 0.237224 0.199591 0.235325 0.231290 0.220691 0.211708 0.210159 0.212621 0.228766 0.227464 0.212762 0.210613 0.335692 0.00000 -7.63823565e-01 -1.37338088e-01 -4.63514088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9414 -0.3491 -1.1781 2.2976 -81.7415 -73.1045 -84.9722 -0.2301 -5.6149 -1.6591 -1.8021 6.8349 -5.0328 -0.2301 -5.6149 -1.6591 -35.4273 -0.1944 5.9175 5.7137 8.8805 -19.4735 -2.9464 0.1270 6.8441 -1.1520 -3635.6006 -502.1440 -407.9221 -1.7890 -56.3078 -24.3138 -13.3177 19.3446 -10.5165 -679.7534 -714.9234 -158.9651 0.7705 19.5805 -10.0028 0 -542.5628883 7.009E-9 3.398E-5 -1.3398259,5.0816095,-3.7417835,-0.1710841,-4.1745453,-1.233513 C01 [X(C12H18O1)] -0.7638236 -0.1373381 -0.4635141 @ -0.000065996 0.000063200 -0.000082441 0.000180871 -0.000107146 0.000110563 -0.000064817 0.000086782 -0.000037633 -0.000054116 -0.000003392 0.000002489 -0.000002104 0.000000629 -0.000002510 -0.000056819 -0.000008251 0.000018568 -0.000053210 -0.000014596 0.000012840 0.000055345 -0.000020404 0.000005088 0.000060389 -0.000007493 0.000006222 -0.000024921 0.000007331 0.000000203 -0.000006929 -0.000033690 -0.000001764 0.000006013 0.000009677 0.000012076 0.000003108 0.000002970 -0.000013541 0.000021870 -0.000000516 -0.000004238 0.000024744 -0.000000167 -0.000012067 -0.000003280 -0.000000466 -0.000005424 -0.000006620 0.000003324 -0.000006327 -0.000007112 -0.000001264 0.000003580 -0.000004771 0.000000629 -0.000008097 -0.000010811 0.000006141 -0.000008897 -0.000004308 -0.000005920 -0.000009139 -0.000001798 0.000014622 0.000008042 -0.000005337 0.000002546 0.000006068 0.000005628 0.000021217 -0.000009018 0.000004800 0.000002549 -0.000003052 0.000000684 -0.000001372 -0.000001864 0.000001027 0.000000832 -0.000006166 0.000001220 -0.000004281 0.000007089 -0.000000257 -0.000005567 0.000002813 0.000002707 0.000001204 0.000007447 0.000004798 -0.000009127 0.000009088 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000018935 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24502.inp" -scrdir="/scratch/" chk=000018935-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018935 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 16 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 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 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 1.0078250 1.0078250 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 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 (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| 0.000155 0.000035 0.015139 0.005854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.546277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.6228891504 166 384 166 49 49 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 31 31 31 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499218 0.000000 2.481173 1.542538 0.000000 6.572566 5.956135 4.414459 0.000000 5.092197 4.425522 2.883808 1.530665 0.000000 3.572041 2.600949 1.415053 3.873497 2.468568 0.000000 3.073376 2.562345 1.422990 3.870684 2.462360 2.425096 0.000000 4.737493 3.897061 2.462963 2.566038 1.415186 1.413915 2.800105 0.000000 4.370979 3.870955 2.470275 2.573707 1.420146 2.810498 1.408521 2.423921 0.000000 2.377301 1.536614 2.583272 6.758802 5.268287 2.949570 3.900049 4.362382 5.052336 0.000000 2.477827 1.549750 2.549405 6.672515 5.188308 3.699164 3.084090 4.865254 4.416729 2.531720 0.000000 6.978708 6.677513 5.194274 1.552300 2.550548 4.827107 4.469473 3.640224 3.158766 7.570322 7.496024 0.000000 7.442479 6.687453 5.191037 1.552553 2.549622 4.818007 4.470602 3.628313 3.166154 7.593005 7.089992 2.555141 0.000000 7.077982 6.382681 4.861105 1.109001 2.143223 4.012628 4.605565 2.599980 3.454287 6.961254 7.204846 2.163028 2.163408 0.000000 3.839285 2.825481 2.179109 4.732266 3.447236 1.094384 3.426171 2.166657 3.904622 2.561496 3.986380 5.709645 5.698517 4.669745 0.000000 2.974331 2.761250 2.190443 4.732727 3.443854 3.429159 1.098509 3.898160 2.159758 4.269921 2.890143 5.171019 5.165235 5.569276 4.349032 0.000000 5.635343 4.772655 3.448963 2.763295 2.172605 2.173442 3.897495 1.097446 3.421784 4.970695 5.781211 3.871400 3.853057 2.330763 2.481123 4.995569 0.000000 5.072020 4.728716 3.454239 2.784661 2.183342 3.907216 2.166616 3.424570 1.096884 6.022157 5.089539 3.031908 3.046248 3.839552 5.001430 2.466804 4.337763 0.000000 2.557376 2.160011 3.515275 7.809262 6.302461 4.039775 4.708494 5.452532 5.962606 1.103116 2.741680 8.568372 8.618902 8.048141 3.646960 4.876791 6.070572 6.869307 0.000000 3.374168 2.196329 2.900817 6.760297 5.327279 2.957848 4.250741 4.304702 5.277236 1.104298 2.802035 7.760885 7.473604 6.865707 2.388302 4.730314 4.783570 6.284347 1.792037 0.000000 2.623341 2.186886 2.831951 6.628522 5.204421 2.855358 4.175301 4.183657 5.172873 1.102940 3.499286 7.328936 7.649335 6.727495 2.298694 4.686330 4.660139 6.182543 1.781469 1.801985 0.000000 2.677742 2.180399 3.499736 7.743198 6.244493 4.608487 4.085238 5.858914 5.456551 2.739318 1.103922 8.517207 8.190918 8.260521 4.737586 3.771756 6.739393 6.097901 2.485785 3.104419 3.746415 0.000000 3.447980 2.201546 2.842586 6.629838 5.206055 3.705021 3.451099 4.798670 4.608037 2.817725 1.105466 7.645300 6.898667 7.082915 3.906281 3.450405 5.619570 5.319996 3.148061 2.636816 3.838593 1.797698 0.000000 2.784766 2.212130 2.792906 6.490834 5.079091 4.104056 2.776291 5.063269 4.064172 3.505748 1.104968 7.210507 6.781172 7.169921 4.631755 2.239697 6.073540 4.528458 3.745799 3.835082 4.364214 1.788417 1.784589 0.000000 6.779911 6.601992 5.191617 2.206232 2.844392 5.125674 4.215030 4.124051 2.924380 7.673317 7.295100 1.106075 2.829282 3.095950 6.109574 4.708941 4.592413 2.452773 8.606347 7.951508 7.525297 8.293046 7.532238 6.860859 0.000000 8.083385 7.757496 6.257799 2.199618 3.509350 5.806714 5.537395 4.532738 4.189701 8.614983 8.550974 1.105951 2.789836 2.501194 6.638360 6.220890 4.580001 3.962779 9.630512 8.755044 8.353050 9.586616 8.648413 8.253182 1.786517 0.000000 6.677605 6.522229 5.109821 2.207177 2.795441 4.670893 4.565780 3.583778 3.450498 7.301886 7.530010 1.104796 3.524155 2.519720 5.457834 5.308918 3.751099 3.528831 8.279305 7.583755 6.915394 8.493042 7.774439 7.338600 1.786382 1.792285 0.000000 7.489345 6.541476 5.105873 2.207462 2.795059 4.655847 4.569712 3.563654 3.463980 7.343634 6.824282 3.524130 1.104847 2.519276 5.438673 5.301519 3.718458 3.551965 8.370353 7.072814 7.488166 7.925501 6.468471 6.601621 3.850758 3.802677 4.382910 0.000000 8.488737 7.766319 6.255356 2.200108 3.508955 5.799954 5.537951 4.524140 4.194753 8.635682 8.195729 2.788865 1.106008 2.502962 6.629905 6.215324 4.565999 3.972526 9.676276 8.501167 8.637603 9.296602 7.993138 7.878756 3.161356 2.566313 3.802713 1.792452 0.000000 7.271414 6.609308 5.185226 2.205843 2.841327 5.113959 4.213383 4.110758 2.930084 7.693436 6.857199 2.830135 1.106087 3.095858 6.095987 4.699567 4.574423 2.469152 8.655432 7.657082 7.846632 7.940993 6.738584 6.386753 2.654977 3.165052 3.850571 1.786351 1.786927 0.000000 0.991923 2.045291 2.549673 6.223204 4.808445 3.777966 2.646600 4.733631 3.888426 3.248346 2.777241 6.489006 7.043847 6.854874 4.288356 2.327061 5.717190 4.426908 3.517346 4.159139 3.473166 3.127553 3.779319 2.686058 6.158390 7.591710 6.238141 7.198770 8.072845 6.759406 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:31OCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s3;s5s6;s5s7;s2;s2;s4;s4;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9109852 0.3655414 0.3541080 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6099 LenP2D= 20572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.34D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.242259910074 -542.339798211975 -0.097538301901 -542.545929356687 -0.206131144712 -542.556453926961 -0.010524570274 -542.562316037144 -0.005862110183 -542.562771799073 -0.000455761930 -542.562802623696 -0.000030824623 -542.562805512417 -0.000002888720 -542.562884777721 -0.000079265304 -542.562884977440 -0.000000199719 -542.562884999066 -0.000000021626 -542.562885056783 -0.000000057717 -542.562885060775 -0.000000003992 -542.562885060941 -0.000000000166 -542.562885060985 -0.000000000045 -542.562885060983 0.000000000003 -542.562885061 16 5.396407842202e+02 -2.832337866599e+03 9.645113081678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.51D+02 7.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 6.56D+01 1.57D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.88D-01 4.22D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 3.04D-05 7.93D-04. 46 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 5.25D-09 9.51D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.96D-13 3.83D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 4.11D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.528 0.931 124.564 -1.126 -2.304 94.335 279.121 -0.782 247.828 3.522 -10.498 147.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347S 2017-04-25T01:07:33.000+02:00 -18.74710 -9.96082 -9.91177 -9.91091 -9.90973 -9.90704 -9.90418 -9.90315 -9.90268 -9.88466 -9.88437 -9.88235 -9.87854 -0.91348 -0.78120 -0.73227 -0.70179 -0.67520 -0.65254 -0.61925 -0.61411 -0.56596 -0.54556 -0.51754 -0.50059 -0.46666 -0.42982 -0.41328 -0.40001 -0.39675 -0.38306 -0.37356 -0.36687 -0.36285 -0.35581 -0.34282 -0.33818 -0.33104 -0.32302 -0.31484 -0.30802 -0.29680 -0.29578 -0.28726 -0.28148 -0.26863 -0.22606 -0.21527 -0.20702 -0.03932 -0.03782 0.05447 0.08170 0.08441 0.09390 0.10791 0.11122 0.11209 0.11843 0.12498 0.12805 0.13323 0.14846 0.15818 0.15979 0.16937 0.17194 0.17858 0.18290 0.18708 0.19023 0.19403 0.19934 0.20625 0.21722 0.21844 0.22974 0.23387 0.24517 0.25679 0.26645 0.27858 0.28211 0.29373 0.29689 0.31105 0.31294 0.32811 0.33070 0.33464 0.34876 0.35778 0.37592 0.37914 0.39166 0.39330 0.40327 0.41188 0.42048 0.43187 0.43673 0.44739 0.44942 0.45579 0.46854 0.47061 0.49131 0.50415 0.53235 0.54008 0.56726 0.58305 0.62273 0.63564 0.65839 0.67730 0.68945 0.71680 0.73852 0.76874 0.80481 0.85939 0.88354 0.89771 0.91007 0.92604 0.93934 0.95049 0.98515 1.00523 1.01317 1.02384 1.04971 1.06363 1.07748 1.08557 1.10283 1.11763 1.12095 1.12690 1.13124 1.14958 1.15901 1.19156 1.21807 1.23195 1.24443 1.27671 1.33993 1.37832 1.45208 1.51284 1.68480 22.33049 22.53167 22.56365 22.58458 22.61009 22.62314 22.63749 22.65046 22.68480 22.69369 22.74638 22.79896 41.52687 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 O 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 H H -0.450552 0.109421 0.471003 -0.235504 0.564866 -0.415517 -0.406109 -0.482660 -0.442078 -0.737577 -0.700848 -0.693358 -0.692842 0.209099 0.246013 0.222572 0.231333 0.228841 0.237223 0.199589 0.235323 0.231287 0.220686 0.211705 0.210160 0.212620 0.228765 0.227465 0.212765 0.210619 0.335690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.114862 0.109421 0.471003 -0.026405 0.564866 -0.169504 -0.183537 -0.251327 -0.213238 -0.065443 -0.037170 -0.041813 -0.041992 0.00000 -7.60279925e-01 -1.30964645e-01 -4.71167683e-01 1.78528145e+02 9.31337000e-01 1.24564205e+02 -1.12563557e+00 -2.30416738e+00 9.43347212e+01 -5.6661 -0.0003 0.0002 0.0002 2.5375 12.7736 32.0627 43.2404 73.0177 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 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 31.3274 43.0988 72.9546 140.4097 152.8698 171.8106 215.1446 227.4041 230.7190 246.9729 268.0573 279.8286 295.7867 336.7009 348.6315 370.7346 403.9815 451.9100 467.9005 485.9182 533.1876 578.2048 630.7619 642.9899 756.9367 757.8427 820.8654 835.6172 846.3279 890.7285 909.1453 917.5410 930.2027 954.1510 955.7505 970.3289 994.5264 1010.1640 1050.9657 1091.8844 1106.4529 1112.9641 1132.8314 1155.1792 1157.7468 1201.2730 1226.3838 1232.9421 1296.7231 1308.9977 1315.8223 1335.2345 1376.7134 1376.8292 1382.4160 1394.6977 1395.8821 1411.7343 1455.2855 1465.2407 1467.5637 1468.0435 1473.6762 1479.6638 1485.1108 1488.8528 1507.9531 1578.2442 1622.6512 2973.4730 2976.3593 2979.5576 2983.0509 2997.7341 3065.9654 3073.2897 3077.2441 3077.8954 3081.4989 3089.7357 3097.5163 3099.2708 3102.6443 3114.5765 3130.4634 3156.7976 3550.8625 2.8015 3.6542 3.3877 2.5396 2.9857 1.2250 1.0807 1.1534 1.9917 1.3939 2.3938 1.2431 2.2775 2.9915 2.5058 2.7249 2.8180 2.9852 3.8061 3.0894 2.8328 2.3338 4.3416 4.4189 3.7592 4.1237 3.2769 1.5414 1.3443 2.5658 2.1127 1.1867 1.5658 1.4985 1.3406 1.3885 1.3064 3.1347 1.6008 1.6776 1.9099 2.5478 1.5800 2.3036 1.7262 1.1338 1.9239 2.5736 1.6271 1.3241 1.8685 1.7917 1.1964 1.2509 3.2867 1.2406 1.2584 2.5260 1.0675 1.0537 1.0459 1.0497 1.0771 1.0491 1.0962 1.0499 2.2517 6.4398 6.3399 1.0349 1.0354 1.0842 1.0351 1.0357 1.1001 1.0992 1.1005 1.0986 1.0997 1.1003 1.0879 1.0990 1.0998 1.0893 1.0946 1.0937 1.0658 0.0016 0.0040 0.0106 0.0295 0.0411 0.0213 0.0295 0.0351 0.0625 0.0501 0.1013 0.0573 0.1174 0.1998 0.1794 0.2207 0.2710 0.3592 0.4909 0.4298 0.4745 0.4597 1.0177 1.0764 1.2690 1.3954 1.3010 0.6342 0.5673 1.1994 1.0288 0.5886 0.7982 0.8038 0.7215 0.7703 0.7613 1.8847 1.0417 1.1784 1.3776 1.8594 1.1947 1.8112 1.3632 0.9640 1.7048 2.3050 1.6119 1.3368 1.9060 1.8820 1.3360 1.3971 3.7007 1.4219 1.4447 2.9662 1.3320 1.3328 1.3273 1.3329 1.3782 1.3533 1.4244 1.3712 3.0167 9.4508 9.8352 5.3909 5.4042 5.6712 5.4269 5.4839 6.0926 6.1167 6.1399 6.1321 6.1522 6.1887 6.1501 6.2195 6.2378 6.2256 6.3201 6.4217 7.9176 0.1585 0.2397 0.1559 15.9414 1.2257 119.9643 0.2354 4.7537 6.3090 0.8440 6.7376 10.0600 0.9172 2.6924 0.2063 5.2872 0.0283 0.4386 2.0090 5.2951 1.8955 35.6405 3.4781 1.6362 1.5620 1.7386 16.3544 41.4633 19.0365 2.4871 16.0108 2.4135 6.1618 0.0123 0.2716 0.2028 1.4544 12.7230 31.3184 16.4866 49.8123 1.2561 43.8082 16.2003 2.8873 1.1595 2.3895 24.0517 8.3416 0.7198 88.7973 17.0718 13.2745 26.6631 6.7260 26.1532 3.9883 17.6045 2.0442 8.7926 4.9064 1.3068 2.8439 15.7941 9.9193 15.3266 22.4723 1.5579 1.7740 31.3120 36.3752 17.7807 21.0892 14.4058 0.3640 105.7041 24.2081 24.6325 42.2730 16.6742 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