Gaussian 09 GINC-KIMIK2034 CBGUSER 000257112 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.17689999999988 0 1 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25034.inp" -scrdir="/scratch/" chk=000257112.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000257112 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 6 9 10 32 10 14 14 33 34 7 8 10 12 16 17 13 18 19 11 14 20 15 21 22 23 24 25 26 27 28 29 30 31 1.8459 1.8214 1.3715 1.0101 1.2047 1.2257 1.3895 1.0108 1.0048 1.5326 1.5278 1.5261 1.5268 1.1142 1.1101 1.5233 1.1146 1.1129 1.5242 1.5211 1.1289 1.5269 1.1121 1.1088 1.1 1.0953 1.0968 1.0969 1.0969 1.0974 1.0971 1.0978 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 10 14 14 33 1 1 1 7 7 8 6 6 6 12 12 16 6 6 6 13 13 18 1 1 1 11 11 14 2 2 3 9 9 9 15 15 21 7 7 7 23 23 24 8 8 8 26 26 27 4 4 5 11 11 11 29 29 30 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 32 33 34 34 7 8 10 8 10 10 12 16 17 16 17 17 13 18 19 18 19 19 11 14 20 14 20 20 3 6 6 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 9 9 29 30 31 30 31 31 106.2271 113.8847 118.8934 122.6476 116.0232 104.1465 111.6654 102.0917 115.1617 111.0399 111.7077 112.3879 109.9485 109.8525 108.5716 109.7043 106.1781 114.1421 109.6811 108.6289 109.8213 109.5232 104.603 108.5756 104.9163 110.1497 115.8406 109.9202 107.2791 121.1813 108.9519 129.8318 111.3917 109.2442 111.5057 109.5042 109.6856 105.3187 111.2677 112.3053 110.7639 107.9495 106.8611 107.4513 110.7604 111.9051 112.128 107.2404 107.2706 107.2751 119.4274 122.1439 118.4222 111.8985 111.9133 111.1254 107.0493 107.3008 107.2857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 32 32 33 33 34 34 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 14 14 14 20 20 20 1 1 11 11 20 20 9 9 9 21 21 21 22 22 22 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 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-45.544 10.3457 -168.7125 -57.8372 62.3151 -177.7656 63.1122 -176.7355 -56.8162 178.2242 -61.6234 58.2958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43149 LenC2= 8212 LenP2D= 26547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00016666 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.71929 3.62633 2.64094 1.88331 2.36521 2.40429 2.60215 1.92730 1.93162 2.92853 2.92867 2.89827 2.92181 2.08640 2.09016 2.91282 2.08587 2.09579 2.93543 2.91312 2.08136 2.92064 2.09048 2.09297 2.08709 2.08762 2.08759 2.08810 2.08789 2.08766 2.08789 2.08554 2.08808 1.82676 1.92721 2.06755 2.09009 2.08593 1.81110 1.90922 1.83097 2.00529 1.92094 1.97111 1.97895 1.88829 1.89837 1.90480 1.91685 1.87352 2.00172 1.89847 1.88144 1.91917 1.91489 1.84095 1.86110 1.97232 1.88246 1.95185 1.92551 1.86994 2.13446 1.94828 2.19988 1.96632 1.88217 1.91274 1.91663 1.91528 1.86786 1.93924 1.95790 1.91525 1.89370 1.87688 1.87806 1.91807 1.95813 1.93444 1.87697 1.88544 1.88839 2.14187 2.11196 2.02813 1.93929 1.95014 1.91987 1.87531 1.88882 1.88835 -2.77764 1.35751 -0.76156 -2.75333 1.37847 -0.68520 0.22658 -2.88089 0.06893 -3.12541 2.91056 -0.28379 -3.09180 1.07600 -0.95384 -1.00828 -3.12366 1.12968 1.24001 -0.87537 -2.90521 1.13190 -1.02499 -3.01296 -0.89616 -3.05305 1.24216 -3.11924 1.00705 -0.98092 1.57977 -1.52615 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3.71928 3.62636 2.64104 1.88349 2.36513 2.40429 2.60210 1.92732 1.93160 2.92843 2.92867 2.89828 2.92178 2.08640 2.09016 2.91280 2.08588 2.09581 2.93542 2.91308 2.08135 2.92065 2.09049 2.09296 2.08708 2.08760 2.08759 2.08810 2.08789 2.08765 2.08788 2.08553 2.08808 1.82685 1.92727 2.06754 2.09010 2.08594 1.81107 1.90924 1.83100 2.00529 1.92091 1.97111 1.97892 1.88830 1.89835 1.90482 1.91687 1.87352 2.00171 1.89845 1.88146 1.91919 1.91488 1.84096 1.86102 1.97235 1.88245 1.95188 1.92554 1.86994 2.13443 1.94834 2.19985 1.96633 1.88218 1.91275 1.91661 1.91527 1.86786 1.93925 1.95789 1.91525 1.89371 1.87689 1.87806 1.91807 1.95814 1.93442 1.87697 1.88544 1.88840 2.14190 2.11187 2.02818 1.93929 1.95017 1.91985 1.87530 1.88883 1.88835 -2.77764 1.35752 -0.76160 -2.75331 1.37848 -0.68520 0.22659 -2.88086 0.06896 -3.12546 2.91059 -0.28383 -3.09179 1.07601 -0.95383 -1.00827 -3.12366 1.12969 1.24001 -0.87538 -2.90521 1.13187 -1.02502 -3.01300 -0.89616 -3.05305 1.24215 -3.11921 1.00708 -0.98090 1.57980 -1.52610 -2.76498 0.41230 -0.49822 2.67906 -1.03501 1.08818 -3.10838 1.07107 -3.08892 -1.00230 3.12052 -1.03948 1.04715 -3.06667 1.12920 -0.98391 -0.92089 -3.00820 1.16187 1.09637 -0.99095 -3.10406 3.11999 1.00203 -1.02544 -0.99910 -3.11706 1.13865 1.08031 -1.03765 -3.06512 -2.46036 0.73308 1.72258 -1.36717 -0.38940 2.80404 -1.00407 1.09025 -3.09529 1.09418 -3.09468 -0.99703 -3.14041 -1.04609 1.05156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.000640 0.000167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.785443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 6 9 10 32 10 14 14 33 34 7 8 10 12 16 17 13 18 19 11 14 20 15 21 22 23 24 25 26 27 28 29 30 31 1.9682 1.919 1.3975 0.9966 1.2516 1.2723 1.377 1.0199 1.0222 1.5497 1.5498 1.5337 1.5462 1.1041 1.1061 1.5414 1.1038 1.109 1.5534 1.5416 1.1014 1.5455 1.1062 1.1076 1.1044 1.1047 1.1047 1.105 1.1049 1.1047 1.1049 1.1036 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 10 14 14 33 1 1 1 7 7 8 6 6 6 12 12 16 6 6 6 13 13 18 1 1 1 11 11 14 2 2 3 9 9 9 15 15 21 7 7 7 23 23 24 8 8 8 26 26 27 4 4 5 11 11 11 29 29 30 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 32 33 34 34 7 8 10 8 10 10 12 16 17 16 17 17 13 18 19 18 19 19 11 14 20 14 20 20 3 6 6 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 9 9 29 30 31 30 31 31 104.6655 110.4208 118.4618 119.7532 119.515 103.7687 109.3903 104.9067 114.8946 110.0615 112.9361 113.3855 108.1911 108.7685 109.1371 109.8272 107.3447 114.6902 108.7742 107.7987 109.9603 109.7153 105.4789 106.6333 113.0053 107.8569 111.8326 110.3239 107.1399 122.2958 111.6281 126.0437 112.6619 107.8402 109.5921 109.815 109.7375 107.0208 111.1103 112.1796 109.7359 108.5012 107.5375 107.6051 109.8976 112.1924 110.835 107.5427 108.0279 108.197 122.7199 121.0064 116.2035 111.1133 111.7347 110.0005 107.4472 108.2214 108.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 6 6 6 32 32 33 33 34 34 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 14 14 14 20 20 20 1 1 11 11 20 20 9 9 9 21 21 21 22 22 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 6 6 9 9 9 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 8 10 11 14 20 3 6 4 9 4 9 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 2 3 2 3 2 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 15 21 22 15 21 22 15 21 22 4 5 4 5 4 5 29 30 31 29 30 31 29 30 -159.1469 77.7798 -43.6344 -157.7541 78.9806 -39.2589 12.982 -165.0629 3.9496 -179.073 166.7626 -16.26 -177.1473 61.6503 -54.6512 -57.7701 -178.9726 64.726 71.0476 -50.1549 -166.4563 64.8531 -58.7274 -172.6299 -51.3462 -174.9268 71.1707 -178.7195 57.6999 -56.2025 90.514 -87.442 -158.4218 23.6222 -28.5446 153.4994 -59.3013 62.3486 -178.096 61.368 -176.9821 -57.4267 178.7912 -59.5589 59.9966 -175.7081 64.6979 -56.3741 -52.7632 -172.3572 66.5708 62.8167 -56.7773 -177.8492 178.7631 57.4121 -58.7527 -57.2442 -178.5952 65.24 61.8955 -59.4555 -175.6203 -140.9658 42.0011 98.6957 -78.3374 -22.309 160.6579 -57.5293 62.4662 -177.3475 62.6914 -177.313 -57.1268 -179.9318 -59.9362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101128 0.000000 3.438876 2.245650 0.000000 3.494411 2.483012 3.621229 0.000000 3.231915 4.180073 4.721206 2.259811 0.000000 1.845942 2.359981 2.476972 4.017061 4.628307 0.000000 2.671957 3.707696 2.902099 5.276739 5.571983 1.532630 0.000000 2.797160 2.706499 3.623719 4.659745 5.521026 1.527812 2.583469 0.000000 1.821395 2.793652 4.102522 2.408315 2.501308 2.933270 4.232111 3.305609 0.000000 2.629975 1.371479 1.204654 3.192608 4.347921 1.526115 2.521398 2.527456 3.160088 0.000000 2.722015 4.247609 5.587370 3.601556 3.021818 4.106163 5.259694 4.215135 1.524194 4.623290 0.000000 4.100628 4.235709 3.192214 6.212326 6.862035 2.542144 1.526781 3.115911 5.465565 3.080177 6.583921 0.000000 3.274388 4.155412 4.952871 5.803197 6.251331 2.560902 3.087677 1.523257 3.947192 3.905094 4.370215 3.704053 0.000000 2.656596 2.895824 3.905092 1.225703 1.389535 3.693744 4.892979 4.400712 1.521094 3.317842 2.580304 6.061452 5.295972 0.000000 4.121833 4.882705 6.536338 3.816983 3.487233 5.325434 6.619521 5.257867 2.520418 5.586915 1.526947 7.854154 5.506718 3.076795 0.000000 2.775516 4.037799 2.740421 5.209252 5.257377 2.180747 1.114213 3.530932 4.433078 2.731666 5.496474 2.157807 4.091259 4.806306 6.873341 0.000000 2.849812 4.526310 3.979139 5.957238 5.968655 2.176425 1.110094 2.851039 4.509327 3.478338 5.252852 2.169394 2.764692 5.387796 6.696098 1.778490 0.000000 2.995164 2.319229 3.905433 4.095996 5.177436 2.173359 3.530475 1.114577 2.831501 2.720440 3.714884 4.118257 2.171172 3.931738 4.503318 4.344762 3.852624 0.000000 3.773027 2.969367 3.684888 5.263918 6.393101 2.158458 2.883290 1.112870 4.275697 2.768428 5.273080 2.830226 2.166060 5.212920 6.219712 3.883998 3.293693 1.762444 0.000000 2.451234 2.214147 4.030046 2.516104 3.402693 2.841125 4.326270 2.781440 1.128915 2.950682 2.184063 5.329093 3.614301 2.146689 2.794729 4.738264 4.689414 2.009056 3.625639 0.000000 2.907825 4.584161 5.950218 4.468572 4.061667 4.066766 5.138131 3.873507 2.162677 4.884762 1.112060 6.410988 3.679684 3.517432 2.168438 5.552406 4.949998 3.454054 4.945223 2.502395 0.000000 2.878183 4.971359 5.966442 4.072303 2.821606 4.563525 5.491368 4.921381 2.188996 5.131495 1.108798 6.929061 4.963707 2.896277 2.168329 5.553891 5.391946 4.599928 6.012044 3.119809 1.765679 0.000000 4.444599 3.910861 2.565002 5.929560 6.828349 2.818362 2.181647 3.499721 5.622686 2.766344 6.904734 1.100049 4.424947 5.985015 8.070133 2.513319 3.093931 4.326950 3.072482 5.418644 6.873361 7.298956 0.000000 4.513881 4.416563 3.859538 6.609185 7.411530 2.826995 2.190899 2.818482 5.703020 3.509083 6.736290 1.095269 3.250563 6.479441 7.941743 3.091798 2.549680 3.839271 2.270547 5.391097 6.420573 7.203260 1.775482 0.000000 4.841746 5.281264 3.989284 7.136984 7.603250 3.494789 2.172892 4.116093 6.362613 4.056712 7.414386 1.096831 4.467610 6.930299 8.753966 2.483248 2.499576 5.159553 3.849741 6.327153 7.216703 7.649742 1.764392 1.767256 0.000000 4.233332 4.714825 5.778754 6.417199 7.016052 3.505652 4.109156 2.169801 4.587528 4.693316 4.856960 4.509586 1.096908 5.982566 5.784467 5.148260 3.802539 2.476738 2.510150 4.070703 4.049765 5.565667 5.179664 3.852357 5.270339 0.000000 3.728742 4.816781 5.168778 6.558846 6.895208 2.866446 2.810642 2.184101 4.765826 4.286117 5.223260 3.230649 1.096931 6.035631 6.467881 3.840478 2.248377 3.097533 2.521553 4.554140 4.543269 5.669919 4.136574 2.734251 3.785857 1.766266 0.000000 2.861801 4.444151 5.298532 5.644974 5.735014 2.834366 3.409467 2.187233 3.492549 4.231159 3.605674 4.368682 1.097421 4.936054 4.827403 4.234184 2.927501 2.571529 3.097667 3.404535 2.813196 4.084021 5.112335 4.115878 5.069420 1.767004 1.767073 0.000000 4.480549 4.611610 6.528908 3.859427 4.141353 5.339594 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AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446442 0.000000 3.489753 2.321366 0.000000 3.998250 3.008797 3.783367 0.000000 3.132146 3.952028 3.460546 2.325692 0.000000 1.968164 2.425972 2.485510 4.427947 4.120705 0.000000 2.779771 3.739303 2.879843 5.671518 4.875707 1.549711 0.000000 2.881124 2.739401 3.729214 5.103931 5.309242 1.549787 2.612556 0.000000 1.918972 3.058628 3.868101 2.452717 2.479342 3.077098 4.347745 3.639613 0.000000 2.789073 1.397527 1.251613 3.522738 3.571532 1.533699 2.526747 2.570341 3.126408 0.000000 2.793188 4.562744 5.359659 3.382682 3.213004 4.390563 5.532658 4.783522 1.553362 4.658466 0.000000 4.244261 4.225623 3.361943 6.644482 6.117230 2.587335 1.546158 3.129044 5.626733 3.161464 6.916783 0.000000 3.362170 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2.488328 2.538063 3.999300 2.555678 3.348076 3.036988 4.511061 3.171167 1.101410 3.031857 2.194199 5.594149 4.112642 2.142488 2.849728 4.800019 4.870353 2.425972 3.958244 0.000000 2.892270 4.936683 5.885642 4.299510 4.176602 4.453439 5.562900 4.565960 2.165544 5.030086 1.106233 6.926632 4.728185 3.499788 2.184394 5.796198 5.444062 4.026213 5.613209 2.498996 0.000000 2.932569 5.224886 5.582985 3.854536 3.001221 4.769758 5.675238 5.407006 2.189383 5.070876 1.107552 7.152231 5.780992 2.850614 2.184382 5.561402 5.660318 5.037115 6.422512 3.102937 1.779805 0.000000 4.638114 3.842834 2.827058 6.339748 6.006915 2.852562 2.200101 3.472225 5.738420 2.853860 7.156599 1.104438 4.316376 5.877075 8.298955 2.537064 3.109018 4.343880 3.021238 5.647279 7.301304 7.438144 0.000000 4.630538 4.445877 4.122234 7.098468 6.815097 2.892542 2.213739 2.845908 5.950698 3.649354 7.192943 1.104719 3.104332 6.522579 8.430369 3.109962 2.553131 3.899481 2.387769 5.748806 7.061785 7.547903 1.792908 0.000000 4.957252 5.266794 4.096005 7.536228 6.764839 3.533214 2.182782 4.147921 6.490824 4.112792 7.714783 1.104703 4.403045 6.831751 9.046638 2.490981 2.519105 5.200221 3.931731 6.566405 7.718755 7.832779 1.781977 1.782974 0.000000 4.290362 4.778395 5.886626 6.918151 7.136408 3.543799 4.138443 2.180874 5.105557 4.748568 5.785357 4.454924 1.104976 6.361317 6.840878 5.183444 3.868658 2.472853 2.535714 4.577221 5.160359 6.443327 5.081102 3.749762 5.246802 0.000000 3.879598 4.871727 5.235786 7.100241 6.818573 2.930816 2.843585 2.209787 5.262783 4.333722 6.092882 3.094074 1.104862 6.355766 7.389916 3.902852 2.367508 3.111508 2.531484 5.035013 5.613324 6.502380 3.970717 2.483145 3.683215 1.782599 0.000000 2.887952 4.630884 5.323512 6.226920 5.963336 2.846705 3.359415 2.192642 4.059805 4.283184 4.574075 4.246054 1.104740 5.402889 5.864259 4.222670 2.848442 2.575246 3.104748 3.894060 3.942403 5.021482 5.001728 3.933687 4.945324 1.788014 1.789836 0.000000 4.577304 4.920740 6.377316 3.380750 4.462680 5.645891 7.050666 5.657503 2.827113 5.585817 2.199911 8.225731 6.296332 3.377685 1.104861 7.236114 7.264248 4.762242 6.456742 2.653159 2.556704 3.109521 8.291086 8.358486 9.167711 6.535068 7.310958 5.832016 0.000000 4.623049 5.251608 6.138819 2.844251 3.420947 5.928221 7.166466 6.382854 2.874619 5.660862 2.206790 8.446746 7.139662 2.742194 1.103618 7.076751 7.448592 5.670462 7.202156 3.260426 3.113007 2.547098 8.446445 8.802075 9.292399 7.606398 8.032787 6.622501 1.780414 0.000000 4.977341 6.255046 7.293131 4.411059 4.714626 6.502492 7.709562 6.709652 3.530821 6.624337 2.185827 9.063412 7.110209 4.069067 1.104963 7.763019 7.752126 5.974063 7.649713 3.839490 2.504215 2.523718 9.254794 9.286159 9.889746 7.449938 8.046208 6.409601 1.790292 1.788979 0.000000 4.107630 0.996604 2.427589 2.576033 3.836921 3.288888 4.491591 3.735737 3.421437 1.979449 4.886743 4.934082 5.251069 2.960455 5.293593 4.604174 5.393496 3.381811 3.757876 2.987838 5.430112 5.511084 4.393579 5.253366 5.922164 5.760384 5.854054 5.589064 5.028878 5.162068 6.394446 0.000000 4.088910 4.422497 3.687774 2.557569 1.019881 4.859627 5.518517 6.098586 3.415773 4.071255 4.127782 6.637097 7.170500 2.067572 4.553697 4.899639 6.126409 5.938405 6.676191 4.178673 5.138954 3.886283 6.392939 7.408637 7.235958 8.022894 7.659225 6.913724 5.131057 3.910234 5.387130 4.098414 0.000000 2.646848 4.283470 3.501805 3.224549 1.022167 3.843706 4.356452 5.140721 2.631143 3.614124 3.269859 5.706111 5.940160 2.082777 4.245124 3.774821 4.731845 5.138387 5.896126 3.621116 4.080843 2.846656 5.745345 6.445543 6.248868 6.871012 6.363097 5.533768 4.932326 3.996705 4.994098 4.365322 1.764129 0.000000 0.7975569 0.3820823 0.3247128 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43149 LenC2= 8169 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.19D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1069.54418889113 -1069.47960026929 0.064588621836 -1069.86371082525 -0.384110555957 -1069.86024417138 0.003466653865 -1069.99434769599 -0.134103524611 -1070.02125422593 -0.026906529937 -1070.02163482495 -0.000380599025 -1070.02198554577 -0.000350720818 -1070.02200675617 -0.000021210394 -1070.02205525372 -0.000048497553 -1070.02205539257 -0.000000138847 -1070.02205569135 -0.000000298778 -1070.02205582462 -0.000000133271 -1070.02205588142 -0.000000056801 -1070.02205588413 -0.000000002712 -1070.02205588418 -0.000000000049 -1070.02205588419 -0.000000000012 -1070.02205588421 -0.000000000017 -1070.02205588 18 1.066594040879e+03 -5.063807028331e+03 1.653332084709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65432085e-01 -1.14376072e+00 6.24095331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 7 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 1 -0.003164692 -0.011424991 0.042727044 0.006251933 0.001157467 -0.028493679 -0.036071581 0.059902835 0.027540082 -0.002529027 0.046446393 -0.047502650 -0.003037127 -0.006662740 -0.000608754 -0.012260331 0.008520764 -0.009025670 -0.004773577 0.000965526 0.011448723 0.000979005 -0.004151600 -0.014993631 0.010664708 -0.005296125 -0.021613840 0.018563144 -0.043340763 -0.021666868 0.005368020 -0.009751102 0.003573896 -0.006681621 0.003920300 -0.002751150 -0.001879191 -0.007053080 0.001410177 0.022829661 -0.020487507 0.033893903 0.007443009 -0.000197336 -0.002262738 0.001589282 -0.002799730 -0.004647298 0.001730657 0.001863931 -0.001859602 -0.005928827 -0.000129447 0.004369417 0.001976243 0.000302800 0.001768171 0.004874704 0.005158091 0.017250574 -0.000991163 0.003972992 -0.000023500 -0.000483189 0.000866745 0.000370886 0.000728050 0.002186582 -0.000980888 -0.001396211 -0.005369557 -0.003759298 -0.003351146 -0.000840907 0.004109659 -0.000240814 -0.003078107 -0.004612448 -0.004712221 -0.001272047 0.002391866 0.004118231 0.000783303 0.003137755 -0.002674041 -0.001120914 -0.005179273 0.001688754 0.004616417 0.001161300 0.003463201 -0.004277052 0.001915555 -0.003770964 -0.011272576 0.007487841 0.000975979 0.008656141 -0.004228887 0.000701140 -0.010794707 0.009653325 0.059902835 0.014206770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.04841223436 -1070.04841306244 -0.000000828085 -1070.04854304797 -0.000129985529 -1070.04854376921 -0.000000721238 -1070.04854345726 0.000000311946 -1070.04854386945 -0.000000412185 -1070.04854389170 -0.000000022249 -1070.04854389222 -0.000000000524 -1070.04854389228 -0.000000000057 -1070.04854389231 -0.000000000029 -1070.04854389230 0.000000000011 -1070.04854389 11 1.065613402429e+03 -5.007013484321e+03 1.625460802887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090375 -18.809983 -18.768542 -18.738333 -14.023069 -10.040525 -10.009788 -9.966207 -9.945884 -9.912964 -9.906411 -9.906091 -9.889485 -9.886950 -9.886785 -7.690835 -5.714131 -5.709822 -5.699959 -1.017902 -0.948462 -0.937785 -0.831786 -0.771118 -0.737887 -0.682601 -0.673749 -0.644707 -0.605015 -0.573669 -0.561967 -0.558486 -0.523700 -0.503177 -0.492660 -0.448569 -0.434547 -0.425503 -0.418727 -0.407269 -0.395247 -0.391155 -0.380082 -0.366555 -0.360572 -0.352682 -0.348251 -0.345533 -0.341042 -0.329286 -0.324266 -0.316043 -0.312003 -0.303324 -0.300453 -0.294169 -0.288544 -0.283978 -0.268498 -0.235037 -0.234636 -0.217290 -0.197188 -0.075722 -0.044952 0.003016 0.016836 0.043354 0.063389 0.078477 0.099674 0.105238 0.110504 0.113097 0.117292 0.121062 0.131177 0.132112 0.141080 0.146415 0.150976 0.157002 0.162877 0.165570 0.171299 0.173702 0.176627 0.182744 0.184660 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29.116454 29.117504 22.045582 15.956558 15.957793 15.959461 15.957216 15.958319 15.957680 15.957679 15.957239 15.957346 15.957153 18.393545 17.453494 17.460681 17.473109 2.505181 2.482971 2.846723 2.137867 1.513068 1.455342 1.392315 1.615254 1.531401 1.913209 1.649515 1.493871 1.534601 1.513529 1.634940 1.344901 1.207543 1.222654 1.184150 2.084488 1.380976 1.420293 1.202437 1.558026 1.160860 1.350363 1.748742 1.643040 1.448010 1.483195 1.221784 1.524442 1.281809 1.241873 1.221580 1.166527 1.541035 1.458333 1.919584 1.982721 2.274107 2.155898 2.090908 2.218320 2.283367 2.117958 2.237205 2.077253 1.619574 1.354448 1.211593 1.151899 1.127961 1.173112 1.251400 1.201835 1.316400 1.735915 1.238820 1.342848 1.231980 1.108099 1.127606 1.238612 1.251415 1.161256 1.244457 1.345884 1.523756 1.100416 1.406345 1.462534 1.318155 1.400098 1.361345 1.430454 1.353678 1.537123 1.496447 1.750923 1.450756 1.498302 1.515416 1.565113 1.542419 1.529746 1.567995 1.555463 1.553286 1.888365 1.847311 2.192500 2.563400 1.731287 2.078742 2.421364 2.332015 2.632964 2.345137 2.661923 2.233500 2.353645 2.835880 2.531304 2.399043 2.019498 1.908903 1.859259 2.093041 2.290859 2.603290 2.100638 2.354971 2.413378 2.548175 2.510462 2.646729 2.535836 2.659965 2.804834 2.799120 2.811034 2.802466 2.755140 2.858490 2.774591 2.991248 2.966716 3.025765 3.012472 3.054940 3.102855 3.009435 2.954682 3.144608 2.748685 2.688016 2.709586 2.683142 2.619680 2.772817 2.709483 2.750192 2.785022 2.695012 2.835146 2.797930 2.775908 2.789160 2.925641 2.711204 2.959181 2.794617 2.850250 3.379548 4.997164 5.218811 5.266939 13.890173 13.832680 13.862228 29.757547 57.410404 57.411025 57.406909 57.404582 57.407547 57.394727 57.395737 57.376846 57.374384 57.378542 80.074241 105.850510 105.839156 105.841838 495.297166 1.065613402429D+03 PT9546.300S 2018-02-23T10:00:53.000+01:00 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 32 33 34 S O O O N C C C C C C C C C C H H H H 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09037 -18.80998 -18.76854 -18.73833 -14.02307 -10.04053 -10.00979 -9.96621 -9.94588 -9.91296 -9.90641 -9.90609 -9.88948 -9.88695 -9.88679 -7.69083 -5.71413 -5.70982 -5.69996 -1.01790 -0.94846 -0.93778 -0.83179 -0.77112 -0.73789 -0.68260 -0.67375 -0.64471 -0.60502 -0.57367 -0.56197 -0.55849 -0.52370 -0.50318 -0.49266 -0.44857 -0.43455 -0.42550 -0.41873 -0.40727 -0.39525 -0.39115 -0.38008 -0.36655 -0.36057 -0.35268 -0.34825 -0.34553 -0.34104 -0.32929 -0.32427 -0.31604 -0.31200 -0.30332 -0.30045 -0.29417 -0.28854 -0.28398 -0.26850 -0.23504 -0.23464 -0.21729 -0.19719 -0.07572 -0.04495 0.00302 0.01684 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-0.34884 0.04289 -0.08995 -0.05256 -0.25945 -0.16370 -0.16600 0.00951 0.00870 -0.00577 0.02050 0.00132 0.01619 -0.00810 0.00911 0.00223 -0.02494 -0.02514 -0.01987 -0.00874 0.00673 -0.03398 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22728 0.97884 1.00714 1.07060 0.89768 1.78779 1.80861 1.79745 0.21309 0.20985 0.21187 0.55629 0.82261 0.67648 0.33454 0.89764 0.62535 1.13234 0.85938 0.94885 0.90552 1.19112 1.16883 1.09173 0.42641 0.38063 0.31922 1.13253 0.85912 0.97578 0.86011 1.06420 1.10774 1.20332 0.37363 0.24289 0.39792 1.13251 0.85919 0.97026 0.86325 1.03993 1.23331 1.10464 0.37957 0.39664 0.30357 1.15914 0.83126 0.82837 0.72245 1.14452 1.00347 0.98935 0.48090 0.22474 0.18734 1.17455 0.81386 0.71914 0.69702 0.79082 0.85602 0.86271 0.09774 0.06278 0.07429 1.17428 0.81423 0.72100 0.64788 0.84033 0.94205 0.87846 0.02523 0.17264 0.16202 1.17429 0.81420 0.72375 0.62271 0.93033 0.85259 0.87473 0.17829 0.06284 0.12053 1.17444 0.81397 0.71818 0.76072 0.81173 0.86138 0.90856 0.08843 0.12757 0.25649 1.17467 0.81380 0.80347 0.24566 0.73778 0.91351 0.76966 0.17324 0.10481 0.07594 1.17431 0.81422 0.72423 0.62381 0.84239 0.89936 0.90632 0.03315 0.16758 0.15659 1.17423 0.81436 0.72272 0.70047 0.86662 0.92544 0.91618 0.14976 0.23021 0.21473 1.17423 0.81435 0.72219 0.69737 0.92271 0.86856 0.91749 0.22646 0.14662 0.21397 1.17461 0.81400 0.79295 0.24738 0.72992 0.89373 0.83361 0.15463 0.09905 0.01841 1.17424 0.81437 0.72432 0.69302 0.87173 0.93112 0.90398 0.15623 0.22337 0.18648 0.50954 0.24474 0.51302 0.26316 0.51219 0.25018 0.51099 0.26699 0.50630 0.19180 0.51149 0.26002 0.51205 0.27369 0.51006 0.24693 0.51238 0.26748 0.51004 0.26812 0.51025 0.27078 0.51265 0.26785 0.50765 0.25826 0.50954 0.27166 0.51026 0.24661 0.51046 0.27479 0.46381 0.13249 0.48801 0.17774 0.48381 0.18924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O N 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 H 0.135811 -0.424010 -0.217234 -0.282868 -0.571524 -0.148928 -0.378130 -0.354273 -0.521489 0.187453 -0.341959 -0.714718 -0.703965 0.241727 -0.678857 0.245722 0.223826 0.237632 0.222018 0.301896 0.228485 0.214254 0.243014 0.220142 0.221843 0.218975 0.219496 0.234094 0.218797 0.243128 0.214745 0.403705 0.334244 0.326949 0.00000 -1.93896554e-01 -7.75007138e-01 6.11322317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4928 -1.9699 1.5538 2.5569 -96.7476 -101.3254 -97.5421 0.4408 6.1241 5.0382 1.7908 -2.7871 0.9962 0.4408 6.1241 5.0382 -26.4229 28.5733 -2.6761 7.5699 -12.7857 16.3331 -6.8446 19.2938 1.1613 15.7457 -3140.6974 -1242.3951 -593.5360 -158.5047 39.9969 -71.8352 41.1478 28.9205 14.6609 -745.8911 -633.1733 -278.1350 35.4528 52.2626 -37.8940 0 -1070.0485439 4.136E-9 2.477E-5 1.3314195,-2.0721039,0.7406845,0.3277451,4.5530943,3.7457554 C01 [X(C10H19N1O3S1)] -0.1938966 -0.7750071 0.6113223 @ -0.000015538 -0.000020572 -0.000010069 0.000012753 -0.000011648 0.000005876 -0.000006108 0.000034215 -0.000000190 -0.000015135 -0.000030598 0.000039006 -0.000004449 0.000020917 0.000064262 -0.000036801 0.000028969 0.000019426 -0.000007850 -0.000024381 0.000048064 -0.000001426 0.000000078 0.000006467 -0.000061624 -0.000052332 0.000021531 0.000024699 -0.000053664 0.000032652 0.000020122 0.000002053 -0.000035316 0.000015470 -0.000010321 0.000000386 -0.000001016 0.000005053 -0.000001478 0.000069100 0.000057223 -0.000131291 -0.000014649 -0.000023597 -0.000005522 0.000008953 0.000005153 0.000007848 -0.000003241 0.000012984 0.000001347 -0.000003555 -0.000006842 -0.000008316 0.000002819 -0.000000700 -0.000000131 0.000019242 0.000010264 -0.000022300 -0.000016722 -0.000001055 0.000002894 0.000007124 -0.000000288 -0.000002168 -0.000001271 0.000009187 0.000011701 -0.000000217 0.000004155 -0.000001509 0.000003878 0.000008797 0.000013478 -0.000009433 0.000004668 -0.000000395 -0.000005470 0.000003660 0.000003619 0.000002960 0.000000702 0.000002246 0.000004293 -0.000006274 -0.000013036 -0.000004707 0.000000326 -0.000012831 -0.000003108 -0.000003388 -0.000007844 0.000017387 0.000054773 -0.000031789 0.000003964 -0.000001479 -0.000006463 -0.000000443 -0.000016038 0.000009844 214.17689999999988 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257112 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26758.inp" -scrdir="/scratch/" chk=000257112-Freq.chk nprocshared=4 mem=7GB #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 000257112 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000063 0.106437 0.029592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.721384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.8907222004 196 448 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446442 0.000000 3.489754 2.321366 0.000000 3.998251 3.008798 3.783368 0.000000 3.132146 3.952028 3.460546 2.325691 0.000000 1.968164 2.425972 2.485509 4.427948 4.120705 0.000000 2.779771 3.739303 2.879843 5.671518 4.875707 1.549710 0.000000 2.881124 2.739401 3.729214 5.103932 5.309242 1.549787 2.612557 0.000000 1.918972 3.058628 3.868102 2.452718 2.479343 3.077098 4.347745 3.639613 0.000000 2.789073 1.397527 1.251613 3.522739 3.571532 1.533699 2.526746 2.570340 3.126408 0.000000 2.793188 4.562745 5.359659 3.382682 3.213004 4.390563 5.532658 4.783523 1.553362 4.658465 0.000000 4.244261 4.225622 3.361943 6.644482 6.117230 2.587334 1.546157 3.129043 5.626732 3.161463 6.916782 0.000000 3.362169 4.256585 5.032865 6.341823 6.288393 2.602581 3.094795 1.541396 4.458711 3.962715 5.243630 3.617514 0.000000 2.893283 3.046299 3.413428 1.272297 1.376999 3.704691 4.839248 4.578938 1.541557 3.114063 2.563281 6.009668 5.657533 0.000000 4.235358 5.186347 6.267727 3.346324 3.862345 5.610070 6.882720 5.870342 2.579075 5.601793 1.545538 8.183906 6.451600 3.046866 0.000000 2.903979 4.034386 2.563283 5.522219 4.372370 2.165382 1.104073 3.537091 4.423949 2.664218 5.593478 2.174589 4.116021 4.631028 6.934573 0.000000 2.840854 4.574484 3.917281 6.333233 5.386326 2.174390 1.106063 2.891200 4.645998 3.466811 5.590838 2.184968 2.795799 5.379767 7.042099 1.780579 0.000000 3.011686 2.437940 4.037901 4.536130 5.136628 2.172856 3.540483 1.103792 3.160270 2.788055 4.239118 4.152155 2.180793 4.170141 5.121467 4.328377 3.843925 0.000000 3.861751 2.822102 3.810404 5.604951 5.993643 2.163931 2.930928 1.109046 4.523123 2.762850 5.772100 2.875626 2.181573 5.255103 6.759460 3.881940 3.390450 1.761180 0.000000 2.488328 2.538064 3.999300 2.555679 3.348077 3.036988 4.511061 3.171167 1.101410 3.031857 2.194200 5.594149 4.112641 2.142488 2.849729 4.800019 4.870353 2.425973 3.958244 0.000000 2.892271 4.936683 5.885643 4.299510 4.176603 4.453439 5.562901 4.565961 2.165545 5.030087 1.106233 6.926632 4.728185 3.499788 2.184394 5.796198 5.444062 4.026214 5.613209 2.498996 0.000000 2.932569 5.224887 5.582985 3.854536 3.001221 4.769758 5.675238 5.407006 2.189384 5.070876 1.107552 7.152231 5.780992 2.850614 2.184382 5.561402 5.660318 5.037115 6.422512 3.102938 1.779805 0.000000 4.638114 3.842834 2.827058 6.339749 6.006915 2.852562 2.200101 3.472225 5.738420 2.853860 7.156600 1.104438 4.316376 5.877076 8.298956 2.537064 3.109018 4.343880 3.021237 5.647279 7.301305 7.438144 0.000000 4.630537 4.445877 4.122234 7.098469 6.815098 2.892542 2.213739 2.845908 5.950698 3.649354 7.192943 1.104719 3.104332 6.522579 8.430370 3.109961 2.553131 3.899481 2.387769 5.748807 7.061786 7.547903 1.792908 0.000000 4.957252 5.266794 4.096005 7.536229 6.764839 3.533214 2.182782 4.147921 6.490823 4.112792 7.714783 1.104704 4.403045 6.831752 9.046638 2.490981 2.519105 5.200221 3.931731 6.566405 7.718756 7.832779 1.781977 1.782974 0.000000 4.290363 4.778395 5.886626 6.918152 7.136408 3.543800 4.138443 2.180874 5.105557 4.748568 5.785358 4.454924 1.104977 6.361318 6.840878 5.183443 3.868658 2.472853 2.535714 4.577221 5.160360 6.443328 5.081103 3.749762 5.246803 0.000000 3.879598 4.871727 5.235785 7.100241 6.818572 2.930816 2.843585 2.209787 5.262782 4.333722 6.092881 3.094073 1.104862 6.355766 7.389916 3.902851 2.367507 3.111508 2.531484 5.035013 5.613324 6.502379 3.970717 2.483145 3.683214 1.782600 0.000000 2.887951 4.630884 5.323512 6.226921 5.963336 2.846706 3.359415 2.192642 4.059805 4.283184 4.574074 4.246053 1.104740 5.402890 5.864259 4.222669 2.848442 2.575246 3.104749 3.894059 3.942403 5.021482 5.001728 3.933687 4.945324 1.788015 1.789836 0.000000 4.577304 4.920740 6.377316 3.380750 4.462680 5.645891 7.050666 5.657503 2.827113 5.585817 2.199912 8.225731 6.296332 3.377685 1.104861 7.236114 7.264248 4.762242 6.456743 2.653158 2.556705 3.109522 8.291086 8.358486 9.167711 6.535068 7.310958 5.832016 0.000000 4.623048 5.251608 6.138819 2.844250 3.420947 5.928220 7.166465 6.382854 2.874619 5.660861 2.206789 8.446745 7.139661 2.742193 1.103618 7.076751 7.448591 5.670463 7.202156 3.260425 3.113007 2.547097 8.446445 8.802074 9.292398 7.606398 8.032786 6.622500 1.780414 0.000000 4.977341 6.255046 7.293131 4.411058 4.714626 6.502491 7.709562 6.709651 3.530821 6.624337 2.185826 9.063412 7.110209 4.069067 1.104963 7.763018 7.752125 5.974063 7.649713 3.839490 2.504214 2.523717 9.254794 9.286159 9.889746 7.449938 8.046207 6.409601 1.790292 1.788979 0.000000 4.107630 0.996603 2.427590 2.576034 3.836921 3.288888 4.491591 3.735737 3.421437 1.979450 4.886743 4.934082 5.251069 2.960455 5.293593 4.604174 5.393496 3.381810 3.757876 2.987838 5.430112 5.511084 4.393579 5.253366 5.922165 5.760384 5.854053 5.589063 5.028877 5.162067 6.394445 0.000000 4.088910 4.422498 3.687775 2.557569 1.019881 4.859626 5.518516 6.098586 3.415774 4.071255 4.127782 6.637096 7.170500 2.067572 4.553698 4.899639 6.126408 5.938406 6.676191 4.178673 5.138954 3.886282 6.392939 7.408637 7.235958 8.022894 7.659224 6.913723 5.131057 3.910234 5.387130 4.098415 0.000000 2.646849 4.283471 3.501806 3.224549 1.022168 3.843706 4.356452 5.140722 2.631144 3.614124 3.269858 5.706111 5.940159 2.082778 4.245124 3.774821 4.731845 5.138388 5.896126 3.621116 4.080843 2.846656 5.745346 6.445543 6.248868 6.871012 6.363097 5.533768 4.932326 3.996705 4.994097 4.365323 1.764129 0.000000 C10H19NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,12,13,11,7,8,9,14,10,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:8.3,9.3,12.1,14.1/rA:34SOO1O1NCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s3s6;s9;s7;s8;s4s5s9;s11;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7975569 0.3820823 0.3247128 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= 8778 NPrTT= 43149 LenC2= 8169 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.19D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1069.57440147723 -1069.26014285233 0.314258624902 -1069.78228509838 -0.522142246045 -1069.84749556847 -0.065210470095 -1070.02450975562 -0.177014187153 -1070.04623630104 -0.021726545412 -1070.04770250426 -0.001466203226 -1070.04838634014 -0.000683835875 -1070.04844958267 -0.000063242536 -1070.04845220170 -0.000002619023 -1070.04850377079 -0.000051569097 -1070.04850448095 -0.000000710153 -1070.04850433253 0.000000148418 -1070.04850456242 -0.000000229888 -1070.04850458706 -0.000000024641 -1070.04850458840 -0.000000001339 -1070.04850458857 -0.000000000170 -1070.04850458858 -0.000000000016 -1070.04850458856 0.000000000020 -1070.04850459 19 1.065613633314e+03 -5.007013659796e+03 1.625460799693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.91D+02 4.97D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 8.27D+01 2.41D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 2.13D-01 3.45D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 9.70D-05 7.89D-04. 57 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 6.33D-09 4.99D-06. 4 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 2.85D-13 6.18D-08. 2 vectors produced by pass 6 Test12= 8.38D-15 1.00D-09 XBig12= 1.87D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.832 1.292 135.549 4.489 0.505 125.431 247.981 4.066 236.329 16.754 -7.497 265.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2153.800S 2018-02-23T10:10:00.000+01:00 -88.09036 -18.80998 -18.76855 -18.73835 -14.02308 -10.04053 -10.00979 -9.96619 -9.94587 -9.91296 -9.90641 -9.90609 -9.88948 -9.88695 -9.88679 -7.69082 -5.71412 -5.70981 -5.69995 -1.01790 -0.94847 -0.93779 -0.83179 -0.77111 -0.73789 -0.68260 -0.67375 -0.64471 -0.60501 -0.57367 -0.56197 -0.55849 -0.52370 -0.50318 -0.49266 -0.44857 -0.43454 -0.42550 -0.41873 -0.40727 -0.39525 -0.39115 -0.38008 -0.36656 -0.36057 -0.35269 -0.34825 -0.34553 -0.34104 -0.32929 -0.32427 -0.31604 -0.31200 -0.30332 -0.30045 -0.29417 -0.28854 -0.28398 -0.26850 -0.23504 -0.23464 -0.21729 -0.19720 -0.07573 -0.04495 0.00302 0.01683 0.04335 0.06339 0.07848 0.09967 0.10524 0.11050 0.11310 0.11729 0.12106 0.13118 0.13211 0.14108 0.14642 0.15098 0.15700 0.16288 0.16556 0.17130 0.17371 0.17663 0.18275 0.18466 0.19116 0.20072 0.20367 0.21689 0.22431 0.23847 0.24107 0.24590 0.26377 0.27016 0.27831 0.29068 0.29487 0.29712 0.31260 0.31408 0.32654 0.32802 0.33234 0.34403 0.36270 0.36957 0.39264 0.39456 0.39963 0.42534 0.43248 0.44222 0.45234 0.46509 0.47396 0.47574 0.48753 0.49815 0.51607 0.52206 0.54119 0.55343 0.57042 0.58033 0.59410 0.61033 0.62398 0.65231 0.68260 0.70893 0.72570 0.76011 0.77925 0.77995 0.80620 0.84353 0.84988 0.86532 0.88901 0.89667 0.90475 0.91841 0.93714 0.95178 0.96211 0.97842 0.98594 0.99916 1.02148 1.05420 1.07745 1.08251 1.09114 1.09869 1.10795 1.12070 1.13291 1.14504 1.15242 1.16215 1.17088 1.19311 1.22680 1.24492 1.26253 1.31890 1.35467 1.40852 1.43645 1.70814 1.74650 1.77031 5.16899 5.21287 5.34331 7.49604 22.38539 22.44367 22.53452 22.56349 22.58553 22.61886 22.63425 22.64778 22.66168 22.66819 31.45671 41.49160 41.56969 41.57858 191.74210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O N 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 H 0.135649 -0.424041 -0.217208 -0.282847 -0.571514 -0.148523 -0.378259 -0.354292 -0.521207 0.187304 -0.342124 -0.714754 -0.704075 0.241618 -0.678724 0.245739 0.223879 0.237598 0.221992 0.301823 0.228491 0.214271 0.243053 0.220135 0.221856 0.218989 0.219524 0.234121 0.218774 0.243088 0.214727 0.403719 0.334255 0.326961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N C C C C C C C C C C 0.135649 -0.020321 -0.217208 -0.282847 0.089703 -0.148523 0.091358 0.105298 -0.219384 0.187304 0.100637 -0.029710 -0.031441 0.241618 -0.002134 0.00000 -2.99104035e-01 7.68747192e-01 -5.75802362e-01 1.68832041e+02 1.29214314e+00 1.35549299e+02 4.48874909e+00 5.05391901e-01 1.25431148e+02 -17.7057 -13.9496 -0.0017 0.0014 0.0017 11.9157 17.8728 43.2582 56.2002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8248 43.0072 56.0193 71.9526 91.6479 111.2059 120.2816 121.8636 155.3854 161.4487 163.8766 193.0504 222.5418 232.0530 244.4765 254.9042 268.6407 302.0416 321.2607 349.6895 375.1415 380.2982 416.8973 482.9549 512.6770 518.7449 552.1798 578.4067 602.6106 636.0981 677.7584 697.4147 737.1403 742.7607 766.4662 788.9952 817.8494 848.7919 909.9491 918.2115 941.5501 1026.1115 1034.5459 1042.9787 1050.2227 1062.1324 1076.2293 1091.3731 1095.3584 1105.8573 1160.8041 1198.8463 1204.4202 1233.1428 1273.1157 1277.1392 1292.2043 1306.8975 1318.5645 1327.7192 1347.1350 1356.4619 1388.1522 1395.5767 1396.7378 1456.3099 1465.4338 1468.0262 1474.1247 1480.9066 1481.1416 1483.7669 1486.9964 1492.8202 1571.2320 1625.6919 1640.4295 2984.7115 2987.2660 2988.2085 2989.4255 2990.8963 3010.1121 3044.7501 3056.0622 3064.6163 3080.9168 3081.9800 3083.5725 3085.9768 3087.3318 3093.3451 3094.7683 3487.4829 3504.7153 3646.0211 5.5943 3.9036 5.4055 3.8878 2.6572 4.0136 2.4831 2.6439 4.2961 2.9655 2.8442 1.6282 1.5746 1.2748 2.2876 4.1890 2.4560 2.4784 2.0359 3.5972 4.2423 4.1615 7.6849 4.8826 2.4991 1.9238 2.3820 1.1896 1.2673 2.1535 4.2256 3.3322 2.0583 3.5069 1.9173 1.3295 1.7869 1.8713 2.1291 2.3660 1.7220 1.8825 2.1109 2.1971 2.4995 2.0167 2.0894 1.9291 1.7836 1.8089 1.9221 1.3610 2.5219 1.3659 1.1878 1.4038 1.2059 1.5708 1.5106 1.3941 1.5006 2.9636 1.2111 1.1979 1.1970 1.0638 1.0797 1.0742 1.0409 1.0519 1.0644 1.0455 1.0439 1.0602 1.6836 3.2701 5.5925 1.0404 1.0561 1.0386 1.0409 1.0567 1.0621 1.1007 1.0945 1.0995 1.0979 1.0927 1.0988 1.0957 1.0998 1.1013 1.0999 1.0460 1.0642 1.1023 0.0002 0.0043 0.0100 0.0119 0.0131 0.0292 0.0212 0.0231 0.0611 0.0455 0.0450 0.0358 0.0459 0.0404 0.0806 0.1604 0.1044 0.1332 0.1238 0.2592 0.3518 0.3546 0.7869 0.6710 0.3870 0.3050 0.4279 0.2345 0.2711 0.5134 1.1437 0.9549 0.6590 1.1399 0.6636 0.4876 0.7042 0.7943 1.0387 1.1753 0.8994 1.1678 1.3311 1.4082 1.6243 1.3405 1.4259 1.3538 1.2609 1.3034 1.5260 1.1525 2.1554 1.2238 1.1343 1.3491 1.1864 1.5807 1.5474 1.4480 1.6045 3.2128 1.3750 1.3746 1.3759 1.3293 1.3661 1.3640 1.3327 1.3592 1.3757 1.3561 1.3599 1.3920 2.4488 5.0920 8.8669 5.4608 5.5525 5.4643 5.4805 5.5694 5.6700 6.0118 6.0228 6.0841 6.1399 6.1155 6.1555 6.1477 6.1764 6.2086 6.2066 7.4958 7.7015 8.6338 8.8830 1.9257 5.9724 1.0461 8.1792 2.9839 0.2443 0.0723 0.7066 0.1599 2.1932 0.9868 2.4352 1.0132 1.8847 3.1692 6.4208 0.1109 0.5465 1.2310 4.8094 6.0227 3.6881 7.8334 4.2187 65.5992 50.5924 5.0250 201.7944 165.0490 24.4515 45.7817 28.3689 3.9701 4.7216 6.1078 15.5158 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