Gaussian 09 GINC-KIMIK2158 CBGUSER 000008396 EM64L-G09RevD.01 17-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:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20286.inp" -scrdir="/scratch/" chk=000008396.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008396 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 9 29 3 4 8 14 5 15 16 6 17 18 7 19 20 7 21 22 23 24 9 10 11 12 25 13 26 13 27 28 1.3626 0.9727 1.5388 1.5388 1.5178 1.098 1.5279 1.097 1.0971 1.5278 1.0972 1.0971 1.5258 1.097 1.0958 1.526 1.0958 1.0969 1.0969 1.0958 1.394 1.3939 1.3949 1.3949 1.0863 1.3949 1.0867 1.3947 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 8 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 29 4 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 10 10 8 11 11 12 25 25 13 26 26 13 27 27 12 28 28 109.0464 110.9779 111.8237 106.4023 111.8723 106.4059 109.0421 111.4322 110.0358 110.863 109.262 108.5833 106.5242 111.4354 110.86 110.0176 108.6003 109.2632 106.5243 111.6622 109.4315 109.622 109.4622 109.6419 106.9026 111.6553 109.6166 109.4396 109.6438 109.4587 106.909 111.6798 109.4073 109.6417 109.4112 109.6338 106.9497 120.6663 119.2003 120.1334 120.8291 119.2402 119.9307 119.9319 121.4424 118.6257 120.0006 120.7909 119.2085 120.0056 120.011 119.9834 119.9978 120.0104 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 29 29 4 4 4 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 1 1 8 8 8 8 25 25 9 9 26 26 10 10 27 27 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 11 1 11 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 -179.996 -0.0107 -54.714 -176.0716 66.3494 179.601 58.2434 -59.3356 60.6385 -60.7191 -178.2981 54.7213 -66.3638 176.0701 -179.6208 59.294 -58.272 -60.6289 178.2859 60.7199 -117.3967 62.6118 117.4115 -62.58 -0.0093 179.9992 54.8047 -66.546 176.5123 176.6117 55.261 -61.6807 -67.5809 171.0685 54.1268 -54.8103 -176.512 66.5369 67.5852 -54.1166 -171.0676 -176.5972 61.701 -55.25 -54.6539 66.6275 -176.3766 66.679 -172.0396 -55.0437 -176.3501 -55.0686 61.9273 54.6556 -66.6236 176.3827 176.3416 55.0625 -61.9312 -66.6806 172.0403 55.0466 -0.0157 179.9991 179.9757 -0.0095 179.9963 -0.0045 0.0047 -179.9961 -179.9712 0.0124 0.0142 179.9979 -0.0047 179.998 179.9961 -0.0012 -0.0142 179.9966 -179.9982 0.0127 0.0095 179.9986 -179.9932 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5791 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.08D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00530 0.00565 0.00630 0.01482 0.01885 0.01924 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02166 0.02168 0.02187 0.03723 0.03810 0.03932 0.04206 0.04808 0.04874 0.04947 0.05221 0.05534 0.05667 0.06092 0.06561 0.08065 0.08102 0.08119 0.08162 0.08183 0.08349 0.08623 0.12061 0.12148 0.14129 0.15557 0.16000 0.16002 0.16008 0.16141 0.16379 0.17356 0.21106 0.21294 0.22146 0.22750 0.25070 0.25202 0.27470 0.27573 0.28270 0.29302 0.29418 0.29900 0.30523 0.33900 0.33995 0.33999 0.34009 0.34016 0.34023 0.34029 0.34116 0.34147 0.34152 0.34338 0.35174 0.35247 0.35276 0.35314 0.41374 0.42811 0.43209 0.46553 0.46730 0.46975 0.51111 0.52925 RFO step: Lambda=-1.76173499D-06. 1 2 0.00084239 0.00000041 0.00000035 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D84 D85 D86 2.66971 1.86929 2.94214 2.94213 2.88431 2.09130 2.92452 2.09237 2.09737 2.92453 2.09737 2.09237 2.92417 2.09739 2.09358 2.92417 2.09358 2.09740 2.09824 2.09332 2.68756 2.67830 2.67523 2.66985 2.07293 2.66694 2.07646 2.67054 2.06954 2.07035 1.92761 1.92051 1.95260 1.87700 1.95265 1.87700 1.88044 1.94539 1.91201 1.90802 1.92674 1.90663 1.86313 1.94539 1.90805 1.91202 1.90661 1.92674 1.86312 1.94543 1.90381 1.91898 1.90447 1.92478 1.86440 1.94543 1.91899 1.90382 1.92477 1.90447 1.86440 1.93842 1.90558 1.92416 1.90558 1.92416 1.86429 2.11796 2.12265 2.04258 2.04305 2.11691 2.12322 2.13246 2.06938 2.08134 2.09194 2.09484 2.09641 2.08642 2.09828 2.09848 2.08975 2.08960 2.10383 3.14158 -0.00003 -0.97429 -3.11193 1.13529 3.12688 0.98925 -1.04672 1.06531 -1.07233 -3.10830 0.97430 -1.13527 3.11193 -3.12690 1.04671 -0.98927 -1.06529 3.10832 1.07234 -2.05934 1.08220 2.05975 -1.08190 0.00019 -3.14146 0.97651 -1.12761 3.11652 3.10566 1.00153 -1.03752 -1.13389 3.04518 1.00613 -0.97653 -3.11654 1.12759 1.13389 -1.00612 -3.04518 -3.10568 1.03750 -1.00156 -0.96072 1.14150 -3.09876 1.14301 -3.03795 -0.99502 -3.09741 -0.99518 1.04774 0.96073 -1.14149 3.09877 3.09742 0.99519 -1.04773 -1.14301 3.03795 0.99503 -0.00005 3.14155 -3.14159 0.00002 -3.14155 0.00004 -0.00001 3.14158 3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00066 -0.00014 0.00000 0.00000 -0.00029 0.00002 -0.00011 -0.00010 -0.00003 -0.00011 -0.00003 -0.00010 -0.00003 -0.00005 -0.00011 -0.00003 -0.00011 -0.00005 -0.00009 -0.00009 -0.00029 -0.00006 -0.00002 0.00015 -0.00008 0.00016 -0.00008 -0.00011 -0.00001 -0.00005 -0.00012 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00008 0.00011 0.00009 -0.00013 0.00004 -0.00014 0.00018 -0.00004 -0.00001 0.00011 -0.00010 0.00010 -0.00005 -0.00005 -0.00011 0.00009 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -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 0.00058 0.00009 0.00010 0.00010 -0.00009 -0.00012 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00005 -0.00006 -0.00007 -0.00001 0.00004 -0.00027 -0.00012 0.00000 0.00001 -0.00010 -0.00017 -0.00006 -0.00003 -0.00010 -0.00012 0.00014 -0.00010 0.00014 -0.00010 0.00003 0.00002 0.00011 -0.00024 0.00007 0.00000 0.00004 0.00002 -0.00024 0.00011 0.00000 0.00007 0.00005 -0.00005 -0.00005 0.00016 -0.00012 0.00006 0.00000 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0.00033 -0.00010 -0.00002 -0.00008 0.00010 0.00018 -0.00058 0.00041 -0.00052 0.00086 -0.00034 -0.00015 0.00068 -0.00053 0.00059 -0.00033 -0.00026 -0.00043 0.00043 0.00000 0.00000 0.00002 0.00003 0.00038 0.00050 0.00096 0.00131 0.00143 0.00003 0.00038 0.00050 -0.00003 -0.00050 -0.00038 -0.00096 -0.00143 -0.00130 -0.00003 -0.00050 -0.00038 -0.00057 -0.00056 0.00046 0.00047 -0.00006 -0.00004 0.00044 0.00062 0.00089 -0.00004 0.00014 0.00041 -0.00022 -0.00005 0.00022 -0.00045 -0.00090 -0.00062 0.00022 -0.00023 0.00004 0.00005 -0.00040 -0.00013 -0.00035 -0.00072 -0.00070 -0.00029 -0.00067 -0.00064 -0.00056 -0.00094 -0.00091 0.00035 0.00072 0.00069 0.00056 0.00093 0.00090 0.00030 0.00067 0.00064 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 2.67149 1.86911 2.94229 2.94228 2.88319 2.09132 2.92410 2.09205 2.09729 2.92410 2.09729 2.09205 2.92404 2.09726 2.09325 2.92404 2.09325 2.09726 2.09799 2.09304 2.68698 2.67820 2.67500 2.67013 2.07275 2.66734 2.07619 2.67029 2.06950 2.07021 1.92655 1.92007 1.95231 1.87713 1.95235 1.87714 1.88127 1.94549 1.91165 1.90846 1.92662 1.90672 1.86299 1.94549 1.90848 1.91165 1.90671 1.92662 1.86299 1.94550 1.90396 1.91892 1.90422 1.92513 1.86414 1.94549 1.91892 1.90396 1.92513 1.90422 1.86414 1.93800 1.90552 1.92448 1.90552 1.92448 1.86419 2.11794 2.12256 2.04269 2.04323 2.11633 2.12363 2.13194 2.07025 2.08100 2.09178 2.09552 2.09588 2.08701 2.09795 2.09822 2.08932 2.09003 2.10383 3.14158 -0.00001 -0.97426 -3.11155 1.13579 3.12784 0.99056 -1.04529 1.06533 -1.07195 -3.10780 0.97427 -1.13577 3.11155 -3.12786 1.04528 -0.99058 -1.06532 3.10782 1.07196 -2.05991 1.08164 2.06020 -1.08143 0.00013 -3.14150 0.97696 -1.12699 3.11742 3.10561 1.00167 -1.03711 -1.13411 3.04513 1.00635 -0.97697 -3.11743 1.12697 1.13410 -1.00635 -3.04514 -3.10563 1.03710 -1.00169 -0.96107 1.14077 -3.09945 1.14272 -3.03862 -0.99567 -3.09797 -0.99612 1.04684 0.96108 -1.14077 3.09946 3.09797 0.99612 -1.04683 -1.14271 3.03863 0.99567 -0.00003 3.14156 -3.14158 0.00001 -3.14156 0.00003 0.00000 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000658 0.000076 0.004446 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734027e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 9 29 3 4 8 14 5 15 16 6 17 18 7 19 20 7 21 22 23 24 9 10 11 12 25 13 26 13 27 28 1.4128 0.9892 1.5569 1.5569 1.5263 1.1067 1.5476 1.1072 1.1099 1.5476 1.1099 1.1072 1.5474 1.1099 1.1079 1.5474 1.1079 1.1099 1.1103 1.1077 1.4222 1.4173 1.4157 1.4128 1.0969 1.4113 1.0988 1.4132 1.0952 1.0956 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 3 3 3 4 4 8 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 29 4 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 10 10 8 11 11 12 25 25 13 26 26 13 27 27 12 28 28 110.4439 110.037 111.876 107.544 111.8786 107.5444 107.7412 111.4628 109.5503 109.3216 110.3943 109.2417 106.7494 111.4628 109.323 109.5509 109.2406 110.3938 106.749 111.4652 109.0805 109.9496 109.1184 110.2816 106.8223 111.4649 109.9501 109.0807 110.2813 109.1183 106.8221 111.0632 109.1817 110.2463 109.1816 110.246 106.8157 121.35 121.6188 117.0313 117.0582 121.29 121.6518 122.1808 118.567 119.2522 119.859 120.0252 120.1157 119.5431 120.2225 120.2343 119.734 119.7254 120.5406 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D83 D84 D85 29 29 4 4 4 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 1 1 8 8 8 8 25 25 9 9 26 26 10 10 27 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 11 1 11 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 179.999 -0.0017 -55.8229 -178.3003 65.0473 179.1573 56.68 -59.9725 61.0375 -61.4398 -178.0923 55.8233 -65.0464 178.3005 -179.1584 59.9719 -56.6812 -61.0368 178.0934 61.4403 -117.9915 62.0053 118.0148 -61.9884 0.0107 -179.9925 55.9501 -64.6072 178.5637 177.941 57.3836 -59.4454 -64.9669 174.4758 57.6468 -55.9509 -178.5643 64.6064 64.967 -57.6464 -174.4757 -177.9422 59.4444 -57.3849 -55.0455 65.403 -177.5458 65.4897 -174.0618 -57.0107 -177.4683 -57.0198 60.0313 55.0457 -65.4028 177.5462 177.4689 57.0203 -60.0306 -65.4895 174.0619 57.011 -0.0029 179.9978 -179.9998 0.0009 -179.9973 0.0024 -0.0004 179.9994 179.9999 0.0002 -0.0008 179.9994 -0.0002 180.0003 -180.0 0.0006 0.0002 -179.9998 -180.0001 -0.0001 0.0004 180.0003 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869586 0.000000 3.944570 1.538789 0.000000 3.944935 1.538818 2.536000 0.000000 4.936644 2.533862 1.527879 2.956034 0.000000 4.936850 2.533874 2.956145 1.527806 2.525300 0.000000 5.619972 2.960017 2.526608 2.526555 1.525846 1.525980 0.000000 2.397178 1.517811 2.531431 2.532181 3.885689 3.886144 4.376678 0.000000 1.362560 2.530834 3.591549 3.592358 4.871296 4.871825 5.489573 1.393962 0.000000 3.665832 2.512148 3.097445 3.098133 4.516144 4.516608 4.863329 1.393867 2.415952 0.000000 2.378921 3.811232 4.753084 4.754064 6.138781 6.139469 6.756031 2.414408 1.394932 2.789710 0.000000 4.152156 3.798821 4.391684 4.392510 5.860950 5.861545 6.257829 2.414321 2.789677 1.394909 2.415854 0.000000 3.653981 4.305629 5.077981 5.078894 6.557085 6.557741 7.082096 2.787899 2.416048 2.415982 1.394872 1.394748 0.000000 2.365702 1.098007 2.127841 2.127914 2.730831 2.730847 3.275996 2.144025 2.592032 3.408365 3.984411 4.557787 4.785709 0.000000 3.775831 2.174409 1.097028 3.487165 2.154937 3.943908 3.468834 2.768367 3.518424 3.410606 4.590826 4.508751 5.005103 2.461514 0.000000 4.676863 2.184949 1.097115 2.843609 2.146268 3.385306 2.815107 2.789583 4.035024 2.824218 4.998794 4.084496 5.018861 3.055301 1.758342 0.000000 4.677104 2.184990 2.843725 1.097184 3.385388 2.146475 2.815324 2.790186 4.035657 2.824849 4.999608 4.085236 5.019637 3.055393 3.849398 2.714000 0.000000 3.776114 2.174284 3.487111 1.097139 3.943839 2.154972 3.468936 2.769298 3.519502 3.411543 4.592241 4.509964 5.006438 2.461385 4.320400 3.849327 1.758488 0.000000 4.699240 2.823083 2.157056 3.380024 1.096959 2.818982 2.155665 4.210523 4.937968 5.101802 6.274450 6.404174 6.905355 2.569651 2.450593 3.050503 4.068645 4.188304 0.000000 5.812191 3.480122 2.158660 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7.832593 7.058981 8.089485 8.734958 5.005519 0.000000 5.324495 4.749954 5.190389 5.190310 6.653944 6.653887 6.981217 3.463704 3.912128 2.180160 3.437468 1.095153 2.180615 5.587066 5.310443 4.668003 4.667940 5.310314 7.296781 7.152660 7.152577 7.296725 6.675808 8.087087 2.500135 4.348684 0.000000 4.634876 5.486507 6.237353 6.237467 7.748680 7.748773 8.296908 3.960200 3.438141 3.439652 2.173786 2.184241 1.095582 5.916542 6.078834 6.120913 6.121062 6.079042 8.080132 8.374429 8.374584 8.080222 8.290796 9.380847 4.342851 2.505849 2.521362 0.000000 0.989188 3.844836 4.901062 4.901393 5.884902 5.885174 6.615640 3.255166 1.987614 4.406781 2.509516 4.681715 3.912211 3.271994 4.633361 5.624376 5.624696 4.633975 5.553524 6.737251 6.737661 5.553821 7.229793 7.422068 5.372202 2.328124 5.762382 4.625606 0.000000 1.6282860 0.4585357 0.4197990 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6105 NPrTT= 30702 LenC2= 5771 LenP2D= 19847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.065117074082 -541.150130904634 -0.085013830552 -541.352997826807 -0.202866922173 -541.355989410997 -0.002991584190 -541.362693482861 -0.006704071864 -541.363307337728 -0.000613854868 -541.363321160824 -0.000013823095 -541.363324013704 -0.000002852880 -541.363269950070 0.000054063634 -541.363270160700 -0.000000210630 -541.363270235300 -0.000000074600 -541.363270422188 -0.000000186888 -541.363270430645 -0.000000008457 -541.363270431005 -0.000000000359 -541.363270431060 -0.000000000056 -541.363270431062 -0.000000000002 -541.363270431 16 5.393043645518e+02 -2.842786844342e+03 9.705302724562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431754. IVT= 100256 IEndB= 100256 NGot= 2818572288 MDV= 2731305827 LenX= 2731305827 LenY= 2731279142 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02198268e-01 2.04937944e-01 -1.22974823e-04 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 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 0.025566273 0.024132393 -0.000007605 -0.002191688 0.002262549 -0.000055593 0.000885391 0.000245840 -0.003043442 0.000710310 0.000262840 0.003086291 0.001702911 -0.000627518 -0.002727857 0.001736665 -0.000693133 0.002646249 0.004858342 0.001056075 0.000054038 0.033016095 0.004203016 0.000069207 -0.016205324 -0.017444583 0.000008238 -0.007053108 -0.005901993 -0.000009450 -0.012686919 -0.002514323 0.000013303 -0.003880421 -0.014639600 0.000010612 -0.010715669 -0.001195758 -0.000027406 -0.001539139 0.006795901 0.000005413 -0.004838938 0.002229955 -0.004620929 -0.002521682 -0.007803980 0.000908410 -0.002496082 -0.007758156 -0.000902281 -0.004799354 0.002191503 0.004582962 0.000956900 0.008015762 -0.000325962 0.003469199 -0.001894609 -0.006907388 0.003489710 -0.001891554 0.006913666 0.000952624 0.008027893 0.000326447 -0.000100038 -0.008310359 0.000010240 0.008020583 0.000802666 -0.000008170 0.006701540 -0.001973033 0.000001562 -0.005330287 0.007124229 -0.000003908 -0.002395104 -0.006113570 0.000003995 -0.006505720 -0.000917694 0.000001681 -0.008807070 0.012329239 -0.000002323 0.033016095 0.007351750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.372109522764 -541.372155564573 -0.000046041809 -541.372149207523 0.000006357049 -541.372165530106 -0.000016322583 -541.372165801274 -0.000000271168 -541.372165824636 -0.000000023362 -541.372165829076 -0.000000004439 -541.372165829154 -0.000000000078 -541.372165829164 -0.000000000010 -541.372165829 9 5.384652849727e+02 -2.820508139017e+03 9.599310604792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431754. IVT= 100256 IEndB= 100256 NGot= 2818572288 MDV= 2731305827 LenX= 2731305827 LenY= 2731279142 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= 13203 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 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 -18.789287 -9.961794 -9.905607 -9.904875 -9.904442 -9.898753 -9.896723 -9.891136 -9.881517 -9.881406 -9.881372 -9.880977 -9.880968 -0.965850 -0.773455 -0.741622 -0.691493 -0.666075 -0.656505 -0.640112 -0.565464 -0.550369 -0.534665 -0.513722 -0.484765 -0.481894 -0.436478 -0.417890 -0.403767 -0.385386 -0.378405 -0.378185 -0.370836 -0.355562 -0.339916 -0.326188 -0.322070 -0.320427 -0.316210 -0.295275 -0.289496 -0.284010 -0.279260 -0.260089 -0.252368 -0.250376 -0.215025 -0.190363 -0.034148 -0.020379 0.033855 0.086500 0.102055 0.103070 0.109903 0.111453 0.117818 0.133205 0.135690 0.137141 0.146732 0.150113 0.170929 0.175049 0.184616 0.193950 0.197539 0.201874 0.204225 0.213514 0.220513 0.222045 0.225503 0.228271 0.239094 0.247378 0.272841 0.274074 0.277708 0.283728 0.301334 0.307468 0.311022 0.319997 0.326909 0.349384 0.349909 0.354280 0.370137 0.373505 0.379075 0.389219 0.396963 0.399945 0.415985 0.425117 0.432686 0.435351 0.450150 0.461244 0.467504 0.478145 0.487585 0.510205 0.518778 0.524642 0.542586 0.554821 0.581615 0.594899 0.623996 0.635416 0.665440 0.692660 0.710338 0.726657 0.740016 0.759565 0.792663 0.799731 0.855216 0.897231 0.919651 0.930333 0.955021 0.962930 0.967310 0.987404 0.997905 1.017343 1.043245 1.064018 1.117791 1.121471 1.127902 1.158058 1.180917 1.182726 1.213864 1.217485 1.220187 1.221609 1.261664 1.310561 1.399777 1.444850 1.467118 1.524158 1.723277 22.326268 22.510215 22.552356 22.585375 22.608094 22.636433 22.670712 22.681137 22.691659 22.693173 22.731092 22.787349 41.522999 29.117008 15.955938 15.954527 15.954267 15.956317 15.954553 15.955769 15.957513 15.959488 15.958080 15.958024 15.957248 15.958204 2.575733 1.515921 1.333196 1.495593 1.720204 1.398649 1.553520 1.467273 1.608455 1.362017 1.458879 1.490219 1.144767 1.235047 1.217899 1.162571 1.270230 1.141460 0.967023 1.144248 1.228380 1.412768 1.586019 1.367634 1.150172 1.446682 1.587229 1.148646 1.393731 1.285081 1.204024 1.287024 1.420558 1.224964 1.629893 1.407761 1.610424 1.479427 1.352394 1.190133 1.757461 1.161898 0.950094 1.063876 0.981964 1.146539 1.108987 1.193160 0.941641 1.594481 1.834797 1.393558 1.500361 1.441663 1.299676 1.567608 1.286733 1.135802 1.043371 1.315791 1.275077 0.974949 1.113127 1.273640 1.455965 1.226047 1.376693 1.297047 1.568345 1.568483 1.399023 1.472981 1.280425 1.442605 1.845829 2.148367 1.900368 1.704422 1.717106 1.366161 1.848473 1.782104 1.894907 1.995666 1.642863 2.597052 2.262621 1.952626 2.373575 2.240042 2.167096 1.897236 2.136599 1.889255 2.378133 2.136912 2.128244 3.354616 1.964990 1.808709 2.425729 2.333890 1.436692 2.643919 2.548865 2.224303 2.350435 3.008653 2.987810 2.974637 3.043433 2.877784 2.975468 3.124872 2.832036 2.905887 3.159330 2.887565 2.815352 2.638581 2.556451 2.806789 2.633915 2.722152 2.623816 2.852812 2.816712 2.681925 2.929273 2.690806 2.713799 2.791887 2.844007 2.871284 3.035741 5.074953 57.408917 57.417736 57.409063 57.405313 57.412825 57.407286 57.395658 57.365421 57.387727 57.397995 57.392062 57.382998 105.845584 5.384652849727D+02 PT693.700S 2017-04-17T06:59:35.000+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 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 -0.417208 -0.170043 -0.464175 -0.464102 -0.412227 -0.412208 -0.391436 0.397198 0.099043 -0.376110 -0.437474 -0.286293 -0.226433 0.247684 0.219180 0.202005 0.201984 0.219076 0.200922 0.202131 0.202137 0.200955 0.192848 0.201890 0.244081 0.213940 0.227068 0.228761 0.356806 0.00000 -9.89875 -9.89672 -9.89114 -9.88152 -9.88141 -9.88137 -9.88098 -9.88097 -0.96585 -0.77346 -0.74162 -0.69149 -0.66608 -0.65650 -0.64011 -0.56546 -0.55037 -0.53466 -0.51372 -0.48476 -0.48189 -0.43648 -0.41789 -0.40377 -0.38539 -0.37841 -0.37819 -0.37084 -0.35556 -0.33992 -0.32619 -0.32207 -0.32043 -0.31621 -0.29528 -0.28950 -0.28401 -0.27926 -0.26009 -0.25237 -0.25038 -0.21503 -0.19036 -0.03415 -0.02038 0.03385 0.08650 0.10206 0.10307 0.10990 0.11145 0.11782 0.13321 0.13569 0.13714 0.14673 0.15011 0.17093 0.17505 0.18462 0.19395 0.19754 0.20187 0.20422 0.21351 0.22051 0.22204 0.22550 0.22827 0.23909 0.24738 0.27284 0.27407 0.27771 0.28373 0.30133 0.30747 0.31102 0.32000 0.32691 0.34938 0.34991 0.35428 0.37014 0.37350 0.37907 0.38922 0.39696 0.39995 0.41599 0.42512 0.43269 0.43535 0.45015 0.46124 0.46750 0.47814 0.48759 0.51020 0.51878 0.52464 0.54259 0.55482 0.58162 0.59490 0.62400 0.63542 0.66544 0.69266 0.71034 0.72666 0.74002 0.75956 0.79266 0.79973 0.85522 0.89723 0.91965 0.93033 0.95502 0.96293 0.96731 0.98740 0.99790 1.01734 1.04324 1.06402 1.11779 1.12147 1.12790 1.15806 1.18092 1.18273 1.21386 1.21748 1.22019 1.22161 1.26166 1.31056 1.39978 1.44485 1.46712 1.52416 1.72328 22.32627 22.51022 22.55236 22.58537 22.60809 22.63643 22.67071 22.68114 22.69166 22.69317 22.73109 22.78735 41.52300 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 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0.28693 0.51688 0.25324 0.51360 0.27417 0.51622 0.26049 0.51602 0.25886 0.48492 0.16076 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 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 -0.444779 -0.183374 -0.441895 -0.441897 -0.397420 -0.397423 -0.384055 0.396741 0.077397 -0.369961 -0.395101 -0.276979 -0.219088 0.253098 0.215226 0.190806 0.190796 0.215224 0.194630 0.197194 0.197193 0.194630 0.186425 0.197775 0.229878 0.212229 0.223295 0.225117 0.354320 0.00000 -3.98392000e-01 2.11372161e-01 -9.71810364e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0126 0.5373 -0.0002 1.1463 -70.3891 -71.3465 -82.6464 -5.4046 0.0014 -0.0031 4.4049 3.4475 -7.8524 -5.4046 0.0014 -0.0031 -62.0516 14.6237 -0.0008 -33.2138 17.0450 -0.0017 1.6097 3.5517 -0.0004 0.0092 -2705.7885 -512.5582 -400.4735 -26.5636 0.0790 -55.4839 0.0119 0.0868 0.0558 -501.5589 -574.3971 -179.4613 -0.0138 0.0338 -8.8978 0 -541.3721658 9.732E-9 1.674E-4 3.2749326,2.5631366,-5.8380693,-4.0181608,0.0010171,-0.0022736 C01 [X(C12H16O1)] -0.398392 0.2113722 -0.0000972 @ 0.000100016 0.000766115 -0.000000916 -0.000396959 0.000118747 -0.000000012 0.000080142 -0.000054473 -0.000013971 0.000083337 -0.000055114 0.000015464 -0.000084487 -0.000053040 -0.000021878 -0.000084076 -0.000052180 0.000022088 0.000097638 0.000044253 -0.000000188 -0.000154204 0.000156441 -0.000001360 0.000075964 -0.000912142 0.000002155 0.000494870 -0.000050132 -0.000000376 0.000167673 0.000353733 -0.000000601 -0.000160566 0.000188380 0.000000786 -0.000209699 -0.000263205 -0.000000206 0.000057712 0.000014735 -0.000000070 0.000038006 -0.000024153 0.000094110 0.000016225 0.000035526 -0.000055955 0.000015652 0.000035244 0.000055228 0.000036852 -0.000023386 -0.000093877 0.000021377 -0.000043079 -0.000006358 -0.000062159 0.000077535 0.000069006 -0.000063089 0.000077323 -0.000068814 0.000021190 -0.000043761 0.000006148 0.000009109 0.000100750 -0.000000015 -0.000080144 -0.000040765 -0.000000444 -0.000123653 -0.000017198 -0.000000105 -0.000027582 -0.000146158 0.000000106 0.000012216 -0.000001165 -0.000000288 0.000061077 -0.000042914 -0.000000002 0.000057564 -0.000145916 0.000000344 160.12779999999998 AuxInfo=1/0/N:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000008396 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8077.inp" -scrdir="/scratch/" chk=000008396-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008396 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000916 0.000167 0.003289 0.001143 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.272540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.7396134777 162 376 162 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859291 0.000000 3.955953 1.556914 0.000000 3.956240 1.556906 2.551269 0.000000 4.941183 2.565591 1.547591 2.984050 0.000000 4.941409 2.565585 2.984050 1.547594 2.551480 0.000000 5.640884 3.006307 2.557762 2.557761 1.547405 1.547405 0.000000 2.417945 1.526310 2.554299 2.554331 3.925094 3.925115 4.429695 0.000000 1.412752 2.571174 3.648481 3.648683 4.942180 4.942328 5.576384 1.422193 0.000000 3.700259 2.570324 3.166461 3.166364 4.611473 4.611410 4.974628 1.417296 2.421469 0.000000 2.465250 3.879373 4.837609 4.837804 6.236746 6.236897 6.870987 2.477860 1.415669 2.809788 0.000000 4.229471 3.879198 4.481992 4.481973 5.974976 5.974966 6.386917 2.477444 2.817007 1.412827 2.442783 0.000000 3.747655 4.390947 5.176966 5.177069 6.674453 6.674535 7.215985 2.864637 2.446474 2.441750 1.411284 1.413191 0.000000 2.309186 1.106670 2.165051 2.165050 2.784181 2.784176 3.347830 2.140970 2.608393 3.450520 4.022607 4.618414 4.843842 0.000000 3.790689 2.191730 1.107235 3.512111 2.194374 3.990633 3.519452 2.775235 3.559695 3.441725 4.651855 4.561628 5.071496 2.502324 0.000000 4.695406 2.190729 1.109880 2.825510 2.181510 3.392822 2.836064 2.798698 4.081496 2.876663 5.076974 4.161746 5.109828 3.084946 1.779356 0.000000 4.695678 2.190739 2.825521 1.109879 3.392815 2.181497 2.836046 2.798756 4.081710 2.876583 5.077196 4.161756 5.109968 3.084957 3.832675 2.646410 0.000000 3.791217 2.191730 3.512117 1.107234 3.990636 2.194370 3.519447 2.775296 3.560063 3.441577 4.652216 4.561603 5.071687 2.502335 4.354295 3.832662 1.779350 0.000000 4.673919 2.836728 2.179426 3.395924 1.109893 2.831043 2.179755 4.234279 4.990271 5.181249 6.351396 6.502957 7.003781 2.600538 2.505312 3.093108 4.074628 4.225193 0.000000 5.823029 3.525223 2.189155 3.989416 1.107875 3.514449 2.193250 4.735945 5.767102 5.256340 6.987941 6.568086 7.333719 3.796482 2.530904 2.502983 4.219322 5.038784 1.780720 0.000000 5.823362 3.525221 3.989419 2.189165 3.514446 1.107875 2.193246 4.735982 5.767325 5.256253 6.988180 6.568078 7.333856 3.796478 5.038784 4.219334 2.502973 2.530901 3.842030 4.359804 0.000000 4.674165 2.836720 3.395919 2.179432 2.831041 1.109894 2.179754 4.234297 4.990421 5.181188 6.351548 6.502945 7.003860 2.600529 4.225179 4.074629 3.093102 2.505319 2.658431 3.842032 1.780720 0.000000 6.240934 3.424084 2.839000 2.838995 2.180911 2.180910 1.110344 4.639721 5.936869 4.864493 7.117018 6.241445 7.246523 4.042862 3.847150 2.666108 2.666083 3.847136 3.092922 2.503199 2.503195 3.092921 0.000000 6.472963 4.008500 3.518627 3.518625 2.192696 2.192692 1.107739 5.479750 6.555479 6.079305 7.887855 7.491979 8.295208 4.165403 4.362065 3.846616 3.846593 4.362058 2.501327 2.537564 2.537549 2.501324 1.780898 0.000000 4.580884 2.762583 3.021290 3.021028 4.327244 4.327067 4.508009 2.167694 3.416534 1.096948 3.906720 2.171177 3.432262 3.817058 3.513440 2.398976 2.398663 3.513058 5.092263 4.867799 4.867538 5.092104 4.178664 5.608492 0.000000 2.711341 4.754046 5.734122 5.734371 7.072137 7.072338 7.759854 3.468159 2.183634 3.908577 1.098814 3.440398 2.180660 4.699853 5.451450 6.072957 6.073230 5.451912 7.058774 7.832275 7.832593 7.058981 8.089484 8.734958 5.005518 0.000000 5.324495 4.749953 5.190389 5.190309 6.653944 6.653887 6.981217 3.463704 3.912128 2.180160 3.437468 1.095153 2.180615 5.587066 5.310442 4.668002 4.667940 5.310314 7.296781 7.152659 7.152578 7.296725 6.675808 8.087087 2.500135 4.348684 0.000000 4.634876 5.486506 6.237354 6.237466 7.748680 7.748773 8.296908 3.960200 3.438141 3.439652 2.173786 2.184241 1.095582 5.916542 6.078834 6.120912 6.121063 6.079041 8.080132 8.374429 8.374585 8.080223 8.290795 9.380847 4.342851 2.505849 2.521363 0.000000 0.989188 3.844836 4.901062 4.901392 5.884902 5.885174 6.615640 3.255166 1.987614 4.406781 2.509516 4.681716 3.912211 3.271994 4.633361 5.624376 5.624696 4.633975 5.553524 6.737251 6.737661 5.553821 7.229793 7.422067 5.372202 2.328125 5.762383 4.625607 0.000000 C12H16O 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 0 160.12779999999998 AuxInfo=1/0/N:7,5,6,12,13,3,4,10,11,2,8,9,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:29OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6282859 0.4585356 0.4197990 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= 6105 NPrTT= 30702 LenC2= 5771 LenP2D= 19847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.097177198603 -541.170659031646 -0.073481833043 -541.360594120076 -0.189935088431 -541.364667760123 -0.004073640047 -541.371576571562 -0.006908811438 -541.372244896552 -0.000668324990 -541.372264559383 -0.000019662831 -541.372268582229 -0.000004022846 -541.372179543536 0.000089038693 -541.372179607393 -0.000000063857 -541.372179838512 -0.000000231119 -541.372179970621 -0.000000132109 -541.372179982426 -0.000000011805 -541.372179983025 -0.000000000599 -541.372179983097 -0.000000000072 -541.372179983109 -0.000000000013 -541.372179983 16 5.384652094033e+02 -2.820507992778e+03 9.599309899138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 2.36D+02 9.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 5.96D+01 1.78D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 2.21D-01 6.74D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 6.91D-05 1.00D-03. 47 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 1.23D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 5.18D-13 7.94D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 4.16D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.086 -2.431 128.329 0.002 -0.004 87.799 265.030 -6.696 266.160 0.006 -0.016 134.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1017S 2017-04-17T07:01:47.000+02:00 -18.78929 -9.96180 -9.90561 -9.90488 -9.90444 -9.89876 -9.89672 -9.89114 -9.88152 -9.88141 -9.88137 -9.88098 -9.88097 -0.96585 -0.77346 -0.74162 -0.69149 -0.66608 -0.65651 -0.64011 -0.56547 -0.55037 -0.53466 -0.51372 -0.48477 -0.48189 -0.43648 -0.41789 -0.40377 -0.38539 -0.37841 -0.37819 -0.37084 -0.35556 -0.33992 -0.32619 -0.32207 -0.32043 -0.31621 -0.29528 -0.28950 -0.28401 -0.27926 -0.26009 -0.25237 -0.25038 -0.21503 -0.19036 -0.03415 -0.02038 0.03385 0.08650 0.10205 0.10307 0.10990 0.11145 0.11782 0.13320 0.13569 0.13714 0.14673 0.15011 0.17093 0.17505 0.18462 0.19395 0.19754 0.20187 0.20422 0.21351 0.22051 0.22204 0.22550 0.22827 0.23909 0.24738 0.27284 0.27407 0.27770 0.28373 0.30133 0.30747 0.31102 0.32000 0.32691 0.34938 0.34991 0.35428 0.37013 0.37350 0.37907 0.38921 0.39696 0.39994 0.41597 0.42512 0.43268 0.43535 0.45015 0.46124 0.46750 0.47814 0.48759 0.51020 0.51878 0.52464 0.54259 0.55482 0.58161 0.59490 0.62399 0.63542 0.66544 0.69266 0.71034 0.72665 0.74002 0.75956 0.79266 0.79973 0.85521 0.89723 0.91965 0.93033 0.95502 0.96293 0.96731 0.98740 0.99790 1.01734 1.04324 1.06402 1.11779 1.12147 1.12790 1.15806 1.18092 1.18273 1.21386 1.21748 1.22018 1.22161 1.26166 1.31056 1.39978 1.44485 1.46712 1.52416 1.72328 22.32627 22.51021 22.55235 22.58537 22.60809 22.63643 22.67071 22.68114 22.69166 22.69317 22.73109 22.78735 41.52300 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 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 -0.444774 -0.183376 -0.441894 -0.441898 -0.397418 -0.397419 -0.384074 0.396714 0.077397 -0.369975 -0.395104 -0.276972 -0.219080 0.253103 0.215226 0.190810 0.190801 0.215224 0.194633 0.197194 0.197193 0.194632 0.186432 0.197778 0.229884 0.212229 0.223296 0.225116 0.354320 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 -0.090454 0.069728 -0.035858 -0.035873 -0.005591 -0.005594 0.000135 0.396714 0.077397 -0.140091 -0.182875 -0.053675 0.006037 0.00000 4.00376924e-01 2.07621098e-01 3.79203715e-05 1.66086230e+02 -2.43064653e+00 1.28329366e+02 2.26775089e-03 -3.57840054e-03 8.77994082e+01 -12.3308 -0.0008 -0.0006 -0.0001 14.4559 15.9151 26.2777 86.4878 88.2780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2306 86.4287 88.2689 195.5467 205.2901 225.4112 242.5931 318.7017 334.3021 351.7384 410.3854 425.6694 475.0991 478.9453 492.4937 536.6648 557.8783 614.4976 737.9556 751.4536 756.4520 782.7686 791.7089 831.1200 839.3803 858.8533 888.9348 890.5608 914.6395 933.2195 969.7913 989.2408 1041.0968 1047.4477 1052.1622 1065.8666 1069.4862 1110.5775 1131.4789 1155.9088 1170.1844 1180.7409 1196.0652 1231.1823 1240.3267 1257.9070 1261.8639 1283.3126 1307.5562 1322.9186 1333.2520 1335.3644 1339.9774 1346.2158 1361.1439 1395.1981 1438.5052 1459.2575 1460.8856 1462.0741 1468.2149 1476.0338 1492.0981 1601.1826 1612.0538 2960.8322 2962.7050 2963.9291 2964.6900 2966.6189 3006.4004 3021.4140 3022.7978 3030.3834 3031.5793 3044.0612 3103.5763 3119.9300 3139.0204 3162.1949 3580.8853 3.3818 3.9353 3.2541 4.1409 3.0108 1.7807 4.8187 3.1658 1.8291 1.1744 3.0583 3.0170 3.1238 1.7422 3.4178 4.5322 3.7434 4.8450 2.9847 1.4278 2.6480 1.4524 4.5771 3.5783 1.4237 1.6224 1.5272 2.5379 1.7230 1.4785 1.3159 2.4798 2.1217 1.8095 1.3379 2.3473 1.2592 2.4537 1.9954 1.3178 1.0749 1.4986 1.8173 1.8235 1.7849 1.2708 1.3990 1.5170 1.2867 1.3245 1.3580 1.3121 1.4666 1.4588 1.5558 5.2778 2.2981 1.0890 1.0927 1.0901 1.0857 1.1091 2.5213 6.3404 6.7105 1.0617 1.0615 1.0605 1.0617 1.0667 1.0845 1.0977 1.0945 1.1007 1.1029 1.1015 1.0886 1.0874 1.0919 1.1003 1.0659 0.0013 0.0173 0.0149 0.0933 0.0748 0.0533 0.1671 0.1895 0.1204 0.0856 0.3035 0.3221 0.4154 0.2355 0.4884 0.7691 0.6864 1.0779 0.9576 0.4750 0.8927 0.5243 1.6903 1.4563 0.5910 0.7051 0.7110 1.1859 0.8493 0.7586 0.7292 1.4298 1.3550 1.1697 0.8726 1.5712 0.8486 1.7831 1.5052 1.0374 0.8672 1.2310 1.5317 1.6285 1.6178 1.1848 1.3124 1.4720 1.2962 1.3657 1.4223 1.3785 1.5516 1.5576 1.6983 6.0531 2.8018 1.3663 1.3739 1.3730 1.3790 1.4237 3.3073 9.5774 10.2746 5.4836 5.4896 5.4892 5.4983 5.5314 5.7752 5.9042 5.8924 5.9554 5.9722 6.0136 6.1777 6.2366 6.3392 6.4824 8.0529 0.3147 1.6197 0.2886 0.0633 1.9497 0.1340 0.1558 15.3163 0.9914 116.6145 6.3686 0.8699 12.7848 0.5596 5.6203 4.5676 0.0026 1.9304 13.1407 84.5983 0.9709 0.0114 15.0457 11.7957 0.0695 6.4649 11.4803 2.9272 0.0002 0.2735 0.0051 16.2642 9.8241 0.1520 0.0228 67.3701 0.0338 0.0003 49.5936 49.2735 2.9014 0.5141 25.7241 10.8531 25.1145 1.6824 3.6734 19.1407 0.0962 9.8120 0.2418 0.1302 0.2345 0.4550 2.1919 9.1423 33.7230 1.2619 5.7820 9.9952 16.9165 3.3693 35.1043 16.1385 4.2992 34.2530 15.5444 67.9172 40.0998 1.6114 18.6061 92.4476 70.8010 12.1893 5.8555 117.9228 18.8613 8.5962 24.3234 25.9290 25.1295 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 0.00 0.00 0.16 0.00 0.00 -0.11 0.05 0.15 -0.02 -0.05 -0.15 -0.02 0.05 0.15 -0.01 -0.05 -0.15 -0.01 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 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