Gaussian 09 GINC-KIMIK2075 CBGUSER 000280110 EM64L-G09RevD.01 21-Mar-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 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25231.inp" -scrdir="/scratch/" chk=000280110.chk nprocshared=4 mem=3GB #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 000280110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 8 6 7 8 18 5 10 11 19 8 20 21 12 18 22 9 14 13 15 23 24 25 26 27 28 13 29 30 16 31 17 32 17 33 34 1.2124 1.4935 1.4408 1.4368 1.1533 1.5501 1.5322 1.5304 1.1207 1.5101 1.1108 1.112 1.5079 1.4803 1.1357 1.4189 1.4088 1.4604 1.4053 1.0946 1.0971 1.0956 1.0956 1.0942 1.1 1.3388 1.0872 1.0917 1.3925 1.0944 1.3922 1.0901 1.4014 1.0908 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 6 6 7 5 5 5 10 10 11 4 4 4 8 8 20 2 2 2 12 12 18 2 2 9 1 1 2 7 7 13 4 4 4 23 23 24 4 4 4 26 26 27 6 6 13 9 9 12 7 7 16 9 9 17 14 14 17 15 15 16 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 10 11 19 11 19 19 8 20 21 20 21 21 12 18 22 18 22 22 9 14 14 2 5 5 13 15 15 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 12 30 30 16 31 31 17 32 32 17 33 33 16 34 34 117.8874 119.8986 122.204 109.5881 110.8229 108.0342 111.021 108.9147 108.3823 111.8105 109.3121 109.125 110.609 109.7897 106.0183 113.6876 109.1729 108.4361 109.2336 108.0022 108.1638 119.3508 121.1798 119.4685 119.362 124.3184 116.3173 119.9308 119.47 120.5964 112.0221 110.7856 111.9983 107.0621 107.8274 106.8718 111.2661 112.4639 110.7021 107.3951 106.9481 107.8204 121.7498 115.0477 123.2002 120.648 117.3358 122.0162 119.9461 120.6179 119.4311 120.6582 119.4241 119.9175 120.8049 119.4268 119.7683 119.6505 120.3041 120.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 3 3 18 18 6 6 10 10 -1 -2 179.8489 estimate D2E/DX2|estimate D2E/DX2 179.7912 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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 10 10 10 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 4 4 20 20 21 21 2 2 18 18 22 22 2 2 14 14 2 2 9 9 7 7 15 15 7 7 13 13 6 6 29 29 7 7 31 31 9 9 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 12 18 22 12 18 22 9 14 9 14 1 5 1 5 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 13 29 13 29 13 29 13 15 13 15 16 31 16 31 12 30 12 30 17 32 17 32 9 30 9 30 17 33 17 33 16 34 16 34 15 34 15 34 30.3164 -91.9188 150.4482 -148.5604 89.2044 -28.4286 -21.7732 157.8618 157.0761 -23.2889 172.5402 -7.9794 -6.2865 173.1938 -165.0669 -42.249 73.2818 72.0662 -165.1159 -49.5851 -46.5312 76.2867 -168.1824 60.9111 -179.6127 -60.3931 -176.3395 -56.8633 62.3563 -57.0775 62.3987 -178.3817 -178.8301 60.6344 -60.0479 59.1368 -61.3986 177.919 -60.4437 179.0208 58.3385 -4.5672 175.9812 -126.6442 53.9042 116.7002 -62.7514 -19.6999 160.8392 102.5017 -76.9593 -140.0766 40.4625 0.7647 -179.8396 -178.8766 0.5191 179.9302 0.7331 -0.4353 -179.6323 10.7828 -169.2802 -168.6059 11.3311 -0.2763 179.9106 179.1152 -0.6979 -0.3994 179.6666 179.0169 -0.9171 0.1052 -179.9459 179.3118 -0.7393 -0.0545 -179.9931 179.7577 -0.181 0.1426 -179.9186 -179.8061 0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8959 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00342 0.00369 0.00441 0.00781 0.00921 0.01362 0.01453 0.01540 0.01691 0.01801 0.01942 0.02045 0.02076 0.02098 0.02123 0.02130 0.02152 0.02222 0.03484 0.03667 0.04248 0.04717 0.05073 0.05201 0.05424 0.05481 0.05547 0.05565 0.05612 0.05654 0.06324 0.08357 0.09433 0.10196 0.12168 0.15265 0.15820 0.15939 0.15993 0.15998 0.16000 0.16000 0.16001 0.16004 0.16022 0.16025 0.16069 0.16707 0.17030 0.17582 0.21145 0.21923 0.22412 0.22813 0.23126 0.24010 0.24597 0.25340 0.26093 0.28491 0.29313 0.29609 0.30101 0.30450 0.31395 0.31557 0.32287 0.32414 0.33008 0.33822 0.33967 0.34064 0.34179 0.34272 0.34338 0.34356 0.34425 0.34626 0.34722 0.34799 0.35059 0.35160 0.35428 0.36573 0.39203 0.41202 0.43079 0.43774 0.45114 0.46031 0.47264 0.55749 0.66448 0.87394 1.24956 RFO step: Lambda=-3.07668932D-08. 1 2 0.00055954 0.00000016 0.00000012 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.38602 2.81582 2.73179 2.68771 2.25490 2.93114 2.92217 2.92260 2.09112 2.90741 2.10044 2.09483 2.88356 2.83083 2.08207 2.70602 2.67496 2.76622 2.67987 2.09149 2.08853 2.09282 2.08880 2.09342 2.08512 2.56834 2.06674 2.07136 2.66813 2.05878 2.66047 2.07207 2.67260 2.06974 2.06876 2.04425 2.09733 2.14161 1.91609 1.93968 1.87686 1.93805 1.90616 1.88546 1.96913 1.89893 1.89821 1.89696 1.93137 1.86619 1.95764 1.94503 1.88534 1.92624 1.88598 1.85947 2.06168 2.13586 2.08564 2.11577 2.11993 2.04748 2.08665 2.08476 2.11176 1.94849 1.93084 1.93889 1.88115 1.88473 1.87703 1.93014 1.93547 1.93923 1.88029 1.88100 1.89573 2.09079 2.04442 2.14735 2.11230 2.06778 2.10304 2.09451 2.09585 2.09264 2.11089 2.07236 2.09990 2.11030 2.07716 2.09573 2.08019 2.10122 2.10178 3.14727 3.12730 0.71305 -1.45662 2.78967 -2.42805 1.68547 -0.35142 -0.49893 2.64876 2.64215 -0.49334 3.03789 -0.09851 -0.10318 3.04361 -2.89919 -0.79264 1.23421 1.23305 -2.94359 -0.91674 -0.82721 1.27934 -2.97700 1.04493 3.13981 -1.05999 -3.08635 -0.99147 1.09192 -1.00890 1.08598 -3.11382 -3.12774 1.07065 -1.03961 1.01714 -1.06766 3.10527 -1.07269 3.12570 1.01544 0.22170 -2.92510 -1.88598 1.25041 2.35294 -0.79385 -0.47732 2.70102 1.70275 -1.40210 -2.55357 0.62478 0.01247 -3.12250 -3.13504 0.01318 3.13163 0.01059 -0.00378 -3.12482 0.23461 -2.91900 -2.91370 0.21587 -0.01165 3.13791 3.13666 0.00303 0.01851 -3.11082 3.12110 -0.00824 -0.00746 3.13567 3.11363 -0.02644 0.00057 -3.13817 3.13407 -0.00467 0.00909 -3.13535 -3.13405 0.00469 0.00000 -0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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0.00007 0.00010 0.00008 0.00010 0.00014 0.00011 0.00005 0.00008 0.00005 -0.00034 -0.00042 -0.00027 -0.00035 -0.00033 -0.00041 0.00046 0.00057 0.00061 0.00071 0.00046 0.00056 0.00043 0.00020 0.00046 0.00022 -0.00019 -0.00020 -0.00022 -0.00022 -0.00015 -0.00035 0.00009 -0.00011 -0.00007 -0.00005 -0.00030 -0.00028 -0.00031 -0.00012 -0.00042 -0.00022 0.00006 0.00002 0.00006 0.00003 -0.00009 -0.00010 -0.00011 -0.00012 0.00010 0.00010 0.00014 0.00014 2.38601 2.81573 2.73172 2.68782 2.25489 2.93105 2.92214 2.92264 2.09115 2.90731 2.10044 2.09486 2.88360 2.83087 2.08208 2.70605 2.67496 2.76616 2.67987 2.09148 2.08849 2.09280 2.08877 2.09341 2.08510 2.56833 2.06674 2.07137 2.66811 2.05879 2.66045 2.07206 2.67258 2.06974 2.06875 2.04432 2.09730 2.14157 1.91606 1.93969 1.87683 1.93806 1.90619 1.88548 1.96901 1.89893 1.89826 1.89698 1.93141 1.86622 1.95766 1.94517 1.88538 1.92617 1.88590 1.85941 2.06165 2.13593 2.08559 2.11580 2.11984 2.04754 2.08662 2.08480 2.11175 1.94850 1.93075 1.93887 1.88120 1.88475 1.87707 1.93007 1.93549 1.93922 1.88029 1.88104 1.89575 2.09082 2.04443 2.14731 2.11235 2.06787 2.10290 2.09452 2.09584 2.09265 2.11087 2.07234 2.09995 2.11032 2.07716 2.09571 2.08019 2.10124 2.10175 3.14744 3.12724 0.71289 -1.45680 2.78946 -2.42799 1.68550 -0.35142 -0.49921 2.64846 2.64165 -0.49387 3.03774 -0.09858 -0.10310 3.04377 -2.89893 -0.79244 1.23446 1.23332 -2.94338 -0.91647 -0.82695 1.27954 -2.97674 1.04486 3.13974 -1.06008 -3.08643 -0.99155 1.09182 -1.00894 1.08594 -3.11387 -3.12767 1.07075 -1.03954 1.01724 -1.06752 3.10538 -1.07264 3.12578 1.01549 0.22136 -2.92552 -1.88624 1.25006 2.35261 -0.79427 -0.47685 2.70159 1.70336 -1.40138 -2.55311 0.62534 0.01291 -3.12230 -3.13458 0.01340 3.13144 0.01039 -0.00400 -3.12505 0.23446 -2.91934 -2.91362 0.21576 -0.01172 3.13786 3.13636 0.00275 0.01820 -3.11093 3.12068 -0.00846 -0.00740 3.13569 3.11369 -0.02641 0.00048 -3.13827 3.13396 -0.00478 0.00919 -3.13525 -3.13391 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.002545 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.104651e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 8 6 7 8 18 5 10 11 19 8 20 21 12 18 22 9 14 13 15 23 24 25 26 27 28 13 29 30 16 31 17 32 17 33 34 1.2626 1.4901 1.4456 1.4223 1.1932 1.5511 1.5463 1.5466 1.1066 1.5385 1.1115 1.1085 1.5259 1.498 1.1018 1.432 1.4155 1.4638 1.4181 1.1068 1.1052 1.1075 1.1053 1.1078 1.1034 1.3591 1.0937 1.0961 1.4119 1.0895 1.4079 1.0965 1.4143 1.0953 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 6 6 7 5 5 5 10 10 11 4 4 4 8 8 20 2 2 2 12 12 18 2 2 9 1 1 2 7 7 13 4 4 4 23 23 24 4 4 4 26 26 27 6 6 13 9 9 12 7 7 16 9 9 17 14 14 17 15 15 16 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 10 11 19 11 19 19 8 20 21 20 21 21 12 18 22 18 22 22 9 14 14 2 5 5 13 15 15 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 12 30 30 16 31 31 17 32 32 17 33 33 16 34 34 117.127 120.168 122.705 109.7839 111.1357 107.5364 111.0421 109.2146 108.0288 112.8228 108.8007 108.7593 108.6879 110.6592 106.9249 112.1644 111.4421 108.0219 110.3656 108.0589 106.5396 118.1255 122.3755 119.4981 121.2245 121.4629 117.3119 119.5562 119.4478 120.9949 111.6405 110.6291 111.0902 107.7819 107.9873 107.5458 110.5889 110.8942 111.1097 107.7328 107.7732 108.6174 119.7935 117.1366 123.0342 121.0259 118.475 120.4955 120.0064 120.0836 119.8995 120.9452 118.7376 120.3156 120.911 119.0126 120.0763 119.1859 120.3909 120.423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 3 18 6 10 -1 180.3254 -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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 10 10 10 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 10 10 10 19 19 19 4 4 20 20 21 21 2 2 18 18 22 22 2 2 14 14 2 2 9 9 7 7 15 15 7 7 13 13 6 6 29 29 7 7 31 31 9 9 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 12 18 22 12 18 22 9 14 9 14 1 5 1 5 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 13 29 13 29 13 29 13 15 13 15 16 31 16 31 12 30 12 30 17 32 17 32 9 30 9 30 17 33 17 33 16 34 16 34 15 34 15 40.8545 -83.4583 159.8364 -139.1169 96.5703 -20.135 -28.5865 151.7629 151.3842 -28.2664 174.0582 -5.6444 -5.9116 174.3858 -166.1114 -45.4148 70.7149 70.6483 -168.6552 -52.5255 -47.3956 73.3009 -170.5694 59.87 179.8977 -60.7331 -176.8347 -56.807 62.5623 -57.8058 62.2219 -178.4089 -179.2062 61.3437 -59.5655 58.2779 -61.1722 177.9186 -61.4606 179.0893 58.1801 12.7024 -167.5957 -108.0585 71.6434 134.8137 -45.4845 -27.3484 154.7572 97.5602 -80.3342 -146.3085 35.797 0.7147 -178.9059 -179.6243 0.755 179.4294 0.6068 -0.2165 -179.0391 13.4424 -167.2462 -166.943 12.3684 -0.6675 179.7889 179.7175 0.1738 1.0608 -178.2367 178.8256 -0.4719 -0.4272 179.6605 178.3976 -1.5146 0.0327 -179.8038 179.5692 -0.2673 0.5209 -179.6426 -179.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289677 0.000000 5.163333 3.429141 0.000000 2.805546 3.852557 5.430200 0.000000 2.411351 2.503723 4.046238 1.550079 0.000000 3.634658 1.493526 2.633643 4.393865 2.857322 0.000000 2.806641 1.440848 4.152093 5.053373 3.854433 2.513910 0.000000 1.212391 1.436818 4.136447 2.534251 1.510079 2.536613 2.519344 0.000000 4.152562 2.468507 4.525504 6.268180 4.959887 2.876908 1.418910 3.768216 0.000000 4.297812 4.998898 6.007691 1.532167 2.518479 5.169119 6.324981 3.853522 7.423438 0.000000 3.072516 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85924 0.96855 0.85028 1.32766 1.07636 1.01690 0.42082 0.19300 0.36488 1.15923 0.83095 0.81463 0.77648 0.96184 0.92351 1.17986 0.11887 0.09008 0.45185 1.16037 0.82963 0.94960 0.72694 0.83494 0.86189 1.04644 0.19947 0.19154 0.16088 1.17433 0.81415 0.72343 0.55353 0.84332 0.87265 0.89515 0.00196 0.04067 0.10130 1.17424 0.81404 0.72163 0.68718 0.86965 0.90187 0.92013 0.09598 0.15034 0.21348 1.17429 0.81407 0.73010 0.65672 0.96897 0.78678 0.86983 0.05893 -0.01826 0.07112 1.17434 0.81386 0.75978 0.34888 0.82412 0.92106 0.83869 -0.03341 -0.01787 0.13358 1.17452 0.81400 0.79251 0.22250 0.88794 0.87512 0.73541 0.06271 0.05898 0.15399 1.17427 0.81390 0.75245 0.42000 0.92498 0.89594 0.81812 -0.20702 -0.05091 0.12379 1.17423 0.81428 0.72559 0.69369 0.89234 0.90901 0.91931 0.17621 0.20500 0.22154 1.17422 0.81431 0.72547 0.68668 0.93586 0.91288 0.87588 0.25066 0.20737 0.15169 1.17433 0.81407 0.74631 0.51964 0.88431 0.92009 0.82014 -0.01339 0.17401 0.20955 1.17438 0.81398 0.75713 0.51094 0.93401 0.89272 0.79845 0.14768 0.07363 0.19512 1.17433 0.81400 0.75414 0.53042 0.95891 0.89330 0.78452 0.07789 0.09991 0.21005 1.17435 0.81401 0.75327 0.54121 0.92573 0.90655 0.79877 0.11464 0.14052 0.22981 1.17438 0.81408 0.75542 0.53806 0.91907 0.91268 0.78871 -0.02392 0.16229 0.21396 1.17436 0.81412 0.75277 0.52724 0.93909 0.89493 0.79572 0.12641 0.04677 0.18823 1.17461 0.81371 0.78340 0.29955 0.79352 0.82688 0.92610 0.23102 0.20900 0.11432 0.50903 0.27019 0.51118 0.26916 0.50486 0.23587 0.49784 0.25974 0.51645 0.27088 0.51408 0.25898 0.51467 0.27298 0.51511 0.26838 0.51518 0.27991 0.51062 0.22603 0.51638 0.23742 0.51549 0.23977 0.50732 0.20584 0.51856 0.24447 0.51765 0.24781 0.51917 0.24592 0.2918 -0.9400 2.9719 3.1307 -91.7268 -109.8459 -114.1651 2.3615 0.4860 -14.6784 13.5192 -4.5999 -8.9192 2.3615 0.4860 -14.6784 55.8291 -3.2329 51.4955 27.1181 2.0088 21.1319 2.9597 13.4400 33.7487 -9.0271 -4319.1518 -1637.0377 -605.1515 11.9063 -33.6079 43.3019 -98.0661 -79.7235 -18.9172 -988.8479 -875.4097 -413.4891 -22.5069 -43.9850 -9.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340717 0.000000 5.386915 3.527139 0.000000 2.834651 3.869036 5.594853 0.000000 2.447280 2.529428 4.370216 1.551091 0.000000 3.684631 1.490066 2.691188 4.415114 2.881064 0.000000 2.863594 1.445599 4.131801 5.072760 3.888719 2.504873 0.000000 1.262628 1.422274 4.328122 2.573763 1.538534 2.524520 2.516829 0.000000 4.186174 2.468183 4.478376 6.295809 4.972409 2.872735 1.431962 3.745351 0.000000 4.317029 5.060376 6.299645 1.546345 2.533917 5.260661 6.385510 3.907681 7.492823 0.000000 3.216577 4.369897 5.579818 1.546576 2.554945 5.033003 5.382598 3.171119 6.728982 2.549601 0.000000 4.729469 2.502860 3.520573 5.768063 4.226463 1.525916 2.885639 3.723930 2.457805 6.545701 6.504983 0.000000 4.908466 2.835538 4.285328 6.530482 5.054273 2.497302 2.502246 4.170224 1.463819 7.496107 7.176061 1.359107 0.000000 2.819604 2.506970 4.973396 5.378198 4.518980 3.780603 1.415525 3.028899 2.459751 6.843647 5.389609 4.295680 3.795414 0.000000 5.130592 3.768042 5.545494 7.507622 6.275624 4.270656 2.461363 4.935029 1.418127 8.784454 7.826758 3.737840 2.508356 2.826201 0.000000 4.103797 3.788914 5.938150 6.761089 5.922222 4.915257 2.448713 4.418424 2.826812 8.239529 6.717446 5.119984 4.290597 1.411913 2.433960 0.000000 5.109521 4.291257 6.199220 7.717559 6.684585 5.124530 2.846379 5.216763 2.458953 9.121924 7.833088 4.908670 3.801169 2.458711 1.407861 1.414278 0.000000 4.508084 2.469069 1.193243 4.922137 3.534474 1.498012 3.234741 3.379995 3.608401 5.703818 5.167415 2.482628 3.348358 4.272996 4.836815 5.337225 5.585680 0.000000 2.524532 4.095625 6.391135 1.106571 2.159796 4.881427 5.135699 2.693564 6.367010 2.177610 2.162344 6.102137 6.707790 5.308938 7.490056 6.622078 7.610448 5.608264 0.000000 3.081060 2.890686 4.806726 2.180037 1.111503 2.933835 4.271718 2.167578 5.131005 2.644414 3.500043 4.017635 4.950799 5.109529 6.484357 6.464313 7.063411 3.856714 2.571427 0.000000 3.242171 2.739117 3.519580 2.177307 1.108539 2.673430 4.119593 2.190751 5.127971 2.849535 2.723542 4.136477 5.105722 4.823626 6.458920 6.216185 6.929185 2.872795 3.069586 1.783730 0.000000 3.820921 2.109519 3.183397 3.892227 2.364250 1.101785 3.388845 2.582841 3.839188 4.480163 4.744981 2.141190 3.318140 4.600907 5.256076 5.824841 6.107300 2.097065 4.425353 2.121244 2.166704 0.000000 4.610185 5.214295 6.681383 2.208715 2.798058 5.306319 6.559868 4.146831 7.536816 1.106769 3.522271 6.413817 7.391844 7.158564 8.854617 8.535339 9.305145 5.959815 2.526070 2.448074 3.264334 4.405245 0.000000 4.930153 5.992031 7.248640 2.194741 3.503512 6.308984 7.250222 4.741985 8.425964 1.105201 2.779190 7.614128 8.518433 7.560829 9.671323 8.932030 9.905499 6.712184 2.538481 3.689395 3.841092 5.568291 1.787044 0.000000 4.909460 5.249104 5.825021 2.202303 2.797061 5.197038 6.630616 4.287572 7.683573 1.107471 2.833284 6.518992 7.584434 7.177902 9.016901 8.589138 9.425428 5.389383 3.106410 2.948947 2.667447 4.385124 1.791214 1.784921 0.000000 3.985829 5.414686 6.638036 2.194542 3.518580 6.119676 6.373921 4.147201 7.745114 2.790303 1.105346 7.577225 8.232465 6.260313 8.798742 7.534465 8.718273 6.265591 2.515099 4.344997 3.754419 5.785616 3.799706 2.562555 3.178392 0.000000 3.943326 4.573292 5.016911 2.200264 2.825397 4.972355 5.644413 3.611694 6.925631 2.819225 1.107792 6.492753 7.272183 5.759584 8.063491 7.091024 8.145764 4.808478 3.094085 3.772196 2.536138 4.679713 3.849441 3.141382 2.651828 1.787428 0.000000 2.635004 3.979612 5.449752 2.199678 2.812510 4.890503 4.751704 2.851150 6.157264 3.515346 1.103397 6.321545 6.804683 4.532913 7.129687 5.795557 6.988602 5.026659 2.500492 3.860971 3.052974 4.837663 4.377523 3.791227 3.851065 1.784337 1.795868 0.000000 5.613380 3.460249 3.897097 6.290198 4.752852 2.246534 3.975514 4.537013 3.472315 6.845659 7.136229 1.093673 2.159608 5.387406 4.654510 6.197312 5.904638 2.990495 6.684013 4.352067 4.581632 2.447466 6.599837 7.942173 6.729288 8.194662 7.052181 7.088457 0.000000 5.903900 3.915700 5.129570 7.554113 6.074362 3.506241 3.474495 5.216619 2.207767 8.465961 8.254951 2.135567 1.096118 4.657929 2.738323 4.913164 4.139044 4.281962 7.693023 5.870136 6.137026 4.227678 8.282509 9.498788 8.555578 9.305374 8.355580 7.888910 2.511723 0.000000 2.263532 2.749832 5.188161 4.762252 4.178492 4.141847 2.176395 2.762063 3.450072 6.285274 4.581400 4.954636 4.675432 1.089462 3.915451 2.171170 3.441797 4.552757 4.658263 4.929589 4.534110 4.802849 6.716857 6.891764 6.667735 5.366650 5.030887 3.634287 6.021152 5.611275 0.000000 6.140607 4.636290 6.104040 8.437751 7.136076 4.894763 3.449036 5.871023 2.169936 9.647682 8.829349 4.052656 2.715028 3.922616 1.096490 3.433027 2.177790 5.437598 8.434328 7.238537 7.283040 5.856300 9.647434 10.573033 9.847888 9.821051 9.030987 8.174059 4.792889 2.493776 5.011892 0.000000 4.562657 4.669562 6.733841 7.228501 6.579258 5.878876 3.434536 5.087593 3.922020 8.752459 7.016206 6.188597 5.385768 2.166359 3.429260 1.095258 2.179988 6.220147 7.024168 7.210642 6.900074 6.752120 9.124130 9.345306 9.144880 7.724683 7.438111 6.007626 7.272053 5.993304 2.486354 4.343465 0.000000 6.106175 5.385952 7.140274 8.767095 7.769030 6.186789 3.941111 6.288722 3.450961 10.189357 8.837311 5.873546 4.683516 3.450064 2.177142 2.183269 1.094741 6.596150 8.621716 8.146873 8.016521 7.180195 10.374632 10.950892 10.507044 9.689773 9.160395 7.951392 6.822240 4.839684 4.344508 2.515158 2.517532 0.000000 0.6860786 0.2784573 0.2310168 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= 208 208 208 208 208 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8948 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.473878721953 -764.313021757180 0.160856964773 -764.708722107432 -0.395700350251 -764.813650618272 -0.104928510840 -764.858648087785 -0.044997469513 -764.862008207823 -0.003360120038 -764.863164881028 -0.001156673205 -764.863236738712 -0.000071857685 -764.863250782999 -0.000014044287 -764.863320555847 -0.000069772847 -764.863320296461 0.000000259385 -764.863321001605 -0.000000705144 -764.863321170971 -0.000000169367 -764.863321257572 -0.000000086601 -764.863321262728 -0.000000005155 -764.863321263003 -0.000000000275 -764.863321263077 -0.000000000074 -764.863321263071 0.000000000006 -764.863321263 18 7.617066452965e+02 -4.293313805541e+03 1.509553734900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14795864e-01 -3.69825498e-01 1.16925413e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005791096 0.071297748 0.003099021 -0.000359843 -0.005576063 0.006959148 -0.007790756 -0.037278093 -0.082412813 0.003527268 -0.000210572 0.006880847 -0.011463286 -0.002682622 0.000939992 -0.013647217 0.004772192 0.003972939 -0.010485479 -0.000065893 -0.002276089 0.016509599 -0.064346332 0.000276412 -0.000898831 -0.006763632 0.002648155 -0.003759714 0.002100068 0.001706853 0.004663101 0.009354022 -0.001731691 -0.012195167 -0.011804483 0.006253881 0.013639590 0.011624991 0.000671925 -0.012808069 0.004776737 -0.005442298 0.004457916 -0.003550006 0.002880346 0.006082265 0.008493402 -0.003632590 0.009654897 0.006608792 -0.001172109 0.002746892 0.030090944 0.075072368 -0.000752492 -0.004784590 -0.006129320 -0.001607658 0.002335287 -0.000230987 0.000844895 -0.000187534 0.001512260 0.014944166 0.003161068 -0.011234249 0.001440363 -0.004074818 0.006830519 -0.004289389 0.003857346 0.000252898 -0.000001471 -0.004954075 -0.005879566 -0.005782871 0.003324328 0.001337330 -0.001780458 -0.007211493 -0.005189664 0.001524290 0.001179908 -0.000382420 0.000826563 -0.004709554 0.002191529 0.001200333 -0.003369055 0.000861698 0.004209726 -0.002831235 0.001562771 0.002681977 -0.003073511 0.001547814 -0.000086398 0.002633138 -0.001539421 0.004546352 0.001863587 -0.000205489 0.082412813 0.016314063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.876888984690 -764.876902095505 -0.000013110816 -764.876901917697 0.000000177809 -764.876902146177 -0.000000228480 -764.876902166891 -0.000000020715 -764.876902168183 -0.000000001292 -764.876902168669 -0.000000000486 -764.876902168686 -0.000000000018 -764.876902168717 -0.000000000030 -764.876902169 9 7.609238042261e+02 -4.271754986647e+03 1.499233102034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752280 -14.066977 -14.030258 -10.019838 -10.009989 -9.964904 -9.960526 -9.935269 -9.932756 -9.931904 -9.920842 -9.918892 -9.915916 -9.914303 -9.912683 -9.908725 -9.886930 -9.878415 -0.969006 -0.895737 -0.848150 -0.791380 -0.761101 -0.741055 -0.715287 -0.689992 -0.661759 -0.644372 -0.614136 -0.589141 -0.578504 -0.536694 -0.524428 -0.506384 -0.490672 -0.480321 -0.465316 -0.445453 -0.429570 -0.421104 -0.414238 -0.397802 -0.393816 -0.385934 -0.378241 -0.370556 -0.361697 -0.353312 -0.341615 -0.337380 -0.327481 -0.324599 -0.320226 -0.317040 -0.310223 -0.304940 -0.296607 -0.291138 -0.284563 -0.282425 -0.269099 -0.228027 -0.214360 -0.205296 -0.089822 -0.059831 -0.038348 -0.029546 -0.016936 0.001826 0.050417 0.075543 0.079477 0.084874 0.096973 0.105849 0.109255 0.115063 0.119240 0.126845 0.129204 0.132228 0.136442 0.139274 0.152533 0.155962 0.160155 0.168500 0.172348 0.175098 0.182010 0.187306 0.196183 0.208614 0.214879 0.220570 0.226530 0.230222 0.234226 0.241413 0.252761 0.253342 0.267884 0.278923 0.282509 0.288643 0.296784 0.297945 0.310187 0.313615 0.318836 0.326607 0.333612 0.335116 0.341372 0.348735 0.352456 0.358561 0.366818 0.369881 0.376165 0.379030 0.382444 0.393107 0.400279 0.405740 0.414538 0.425375 0.434061 0.443977 0.454847 0.458115 0.461821 0.469852 0.478731 0.486227 0.497174 0.511308 0.521724 0.531289 0.546046 0.565047 0.575271 0.584334 0.613370 0.625711 0.634038 0.646814 0.651531 0.669656 0.675807 0.712901 0.728116 0.742130 0.748083 0.760790 0.769718 0.828001 0.838404 0.859057 0.879798 0.908141 0.913517 0.926840 0.954538 0.965312 0.967862 0.983086 0.987547 0.998508 1.011042 1.041948 1.048527 1.056592 1.072094 1.103313 1.108945 1.131700 1.138477 1.151612 1.161874 1.179782 1.195352 1.225699 1.244522 1.270805 1.296479 1.322496 1.349950 1.402276 1.403800 1.457573 1.548250 1.702672 22.284837 22.426712 22.452901 22.500572 22.539599 22.553813 22.575060 22.584864 22.639786 22.646726 22.666767 22.676251 22.680782 22.714216 22.771274 31.468697 31.529687 41.553970 29.116773 22.045714 22.047778 15.957784 15.958338 15.955437 15.948958 15.954853 15.954601 15.953577 15.955349 15.954550 15.955568 15.955672 15.954044 15.959645 15.957015 15.956975 2.424299 1.998460 2.243053 1.548937 1.649258 1.378129 1.602317 1.619412 1.635428 1.584050 1.341278 1.529545 1.502234 1.400571 1.598254 1.417187 1.379014 1.231856 1.270235 1.287485 1.107400 1.330635 1.359332 1.296455 1.273647 1.064849 1.441628 1.498122 1.387838 1.360094 1.231175 1.157634 1.278471 1.416482 1.443577 1.924807 1.509164 1.452033 1.317844 1.299020 1.142648 1.140319 1.621199 1.585219 2.064105 1.574574 1.506780 1.732305 1.767565 1.791023 1.823135 1.637833 1.361519 1.230002 1.596820 1.569005 1.618375 1.428409 1.248352 1.222563 1.240616 1.272657 1.398270 1.259095 1.498825 1.219056 1.139759 1.440190 1.485657 1.241550 1.317181 1.518596 1.335949 1.247572 1.281358 1.273022 1.200462 1.257204 1.511542 1.438821 1.419418 1.466139 1.441663 1.325650 1.321771 1.688585 1.467790 1.416745 1.432238 1.633899 1.410523 1.488828 1.788007 1.613954 1.855339 1.630525 1.369748 1.736825 1.396141 1.760910 1.932957 1.631718 1.747055 1.751475 1.787450 1.786121 1.811079 1.645428 2.288280 2.345645 1.979862 2.117362 1.840173 1.443964 2.251298 2.100300 1.918734 1.868262 2.517002 2.356618 2.279302 1.889135 2.234431 2.253364 1.870455 2.185115 2.848185 2.906123 2.161588 1.872706 1.998117 2.343103 2.173391 2.475335 2.342942 2.600274 2.112756 2.874126 2.546311 2.575417 3.081414 2.921127 3.093588 2.899173 2.958370 2.997704 2.988002 3.007166 2.990500 2.847197 3.035187 2.902895 2.983288 2.870212 2.874075 2.685271 2.843769 3.070881 2.702792 2.650117 2.675441 2.641765 2.564719 2.880462 2.818855 2.720977 2.789309 2.930393 2.923292 3.417415 2.871086 2.904469 3.211979 2.893331 3.900666 5.191492 57.409896 57.407009 57.409535 57.406686 57.408515 57.399483 57.402770 57.397115 57.397847 57.394559 57.400121 57.387785 57.393494 57.392841 57.381960 80.061021 80.070545 105.844450 7.609238042261D+02 PT4376.100S 2018-03-21T21:11:08.000+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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.210103 -0.307290 0.038298 -0.020492 -0.548533 -0.112548 0.236955 0.222334 0.334470 -0.731205 -0.735029 -0.249057 -0.298050 -0.297460 -0.398841 -0.254734 -0.259650 -0.172121 0.220788 0.219661 0.259266 0.242418 0.212664 0.226939 0.212350 0.216509 0.204918 0.263348 0.246200 0.244738 0.286841 0.236964 0.234541 0.234910 0.00000 -9.96490 -9.96053 -9.93527 -9.93276 -9.93190 -9.92084 -9.91889 -9.91592 -9.91430 -9.91268 -9.90872 -9.88693 -9.87842 -0.96901 -0.89574 -0.84815 -0.79138 -0.76110 -0.74105 -0.71529 -0.68999 -0.66176 -0.64437 -0.61414 -0.58914 -0.57850 -0.53669 -0.52443 -0.50638 -0.49067 -0.48032 -0.46532 -0.44545 -0.42957 -0.42110 -0.41424 -0.39780 -0.39382 -0.38593 -0.37824 -0.37056 -0.36170 -0.35331 -0.34162 -0.33738 -0.32748 -0.32460 -0.32023 -0.31704 -0.31022 -0.30494 -0.29661 -0.29114 -0.28456 -0.28242 -0.26910 -0.22803 -0.21436 -0.20530 -0.08982 -0.05983 -0.03835 -0.02955 -0.01694 0.00183 0.05042 0.07554 0.07948 0.08487 0.09697 0.10585 0.10926 0.11506 0.11924 0.12685 0.12920 0.13223 0.13644 0.13927 0.15253 0.15596 0.16016 0.16850 0.17235 0.17510 0.18201 0.18731 0.19618 0.20861 0.21488 0.22057 0.22653 0.23022 0.23423 0.24141 0.25276 0.25334 0.26788 0.27892 0.28251 0.28864 0.29678 0.29795 0.31019 0.31361 0.31884 0.32661 0.33361 0.33512 0.34137 0.34873 0.35246 0.35856 0.36682 0.36988 0.37616 0.37903 0.38244 0.39311 0.40028 0.40574 0.41454 0.42538 0.43406 0.44398 0.45485 0.45812 0.46182 0.46985 0.47873 0.48623 0.49717 0.51131 0.52172 0.53129 0.54605 0.56505 0.57527 0.58433 0.61337 0.62571 0.63404 0.64681 0.65153 0.66966 0.67581 0.71290 0.72812 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13251 0.85917 0.97254 0.87026 1.32270 1.04020 1.01595 0.43580 0.21397 0.37682 1.15922 0.83097 0.81552 0.76914 0.96596 0.92641 1.17573 0.10889 0.08417 0.44279 1.16047 0.82958 0.95742 0.75355 0.82624 0.83867 1.03371 0.21635 0.20778 0.16640 1.17434 0.81416 0.72391 0.55859 0.83561 0.88178 0.88835 0.00446 0.07211 0.08925 1.17427 0.81406 0.72143 0.69383 0.85906 0.89885 0.91934 0.10350 0.17733 0.19243 1.17429 0.81407 0.73096 0.66562 0.97965 0.78883 0.85738 0.09992 -0.01901 0.08652 1.17436 0.81389 0.75874 0.36319 0.81716 0.92060 0.83468 -0.06390 -0.03205 0.14341 1.17459 0.81404 0.79067 0.26612 0.87768 0.86001 0.72346 0.07744 0.04447 0.16765 1.17431 0.81392 0.75240 0.43944 0.91995 0.89269 0.81038 -0.20257 -0.05562 0.13173 1.17427 0.81431 0.72412 0.70252 0.88486 0.90428 0.91161 0.17261 0.20661 0.21851 1.17426 0.81433 0.72456 0.69428 0.92854 0.91211 0.86368 0.24553 0.20893 0.14298 1.17438 0.81412 0.74748 0.52595 0.87415 0.91251 0.81301 -0.01192 0.17329 0.20354 1.17440 0.81401 0.75725 0.52158 0.92456 0.88949 0.79581 0.14058 0.07970 0.19840 1.17436 0.81403 0.75545 0.53590 0.95201 0.89278 0.77715 0.08698 0.10145 0.21389 1.17438 0.81403 0.75298 0.55627 0.92019 0.90203 0.79067 0.11090 0.13546 0.23166 1.17442 0.81411 0.75584 0.54570 0.90975 0.91047 0.78207 -0.02811 0.15797 0.21761 1.17439 0.81415 0.75320 0.53876 0.93516 0.88923 0.78666 0.12083 0.04603 0.19594 1.17468 0.81376 0.78831 0.32818 0.77498 0.80419 0.91816 0.23292 0.21622 0.09702 0.51310 0.25098 0.50811 0.25487 0.51005 0.24914 0.51108 0.20461 0.51148 0.27922 0.51074 0.26549 0.51029 0.28420 0.51124 0.27515 0.50987 0.29158 0.51041 0.24182 0.51263 0.24359 0.51343 0.24471 0.51030 0.20497 0.51545 0.25001 0.51515 0.25260 0.51550 0.25129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.239926 -0.278797 0.009830 -0.042563 -0.554103 -0.178213 0.269923 0.203896 0.323390 -0.713694 -0.709197 -0.226497 -0.295777 -0.303989 -0.388572 -0.239826 -0.254361 -0.148435 0.235919 0.237015 0.240804 0.284309 0.209300 0.223772 0.205501 0.213610 0.198548 0.247767 0.243777 0.241861 0.284729 0.234536 0.232250 0.233213 0.00000 1.87877785e-01 -5.02934048e-01 1.11095587e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4775 -1.2783 2.8238 3.1362 -90.8515 -108.5853 -116.7239 3.4876 0.9533 -15.6382 14.5354 -3.1984 -11.3370 3.4876 0.9533 -15.6382 57.4981 -13.9213 60.1302 26.0128 2.4411 20.7204 1.5020 13.6208 28.7703 -9.8053 -4328.5521 -1570.7985 -702.9536 12.2356 -1.7307 56.9186 -126.7731 -46.1034 -62.8073 -980.0733 -897.1243 -424.3238 -38.6530 -21.3372 -4.0312 0 -764.8769022 5.442E-9 1.414E-5 10.8067249,-2.3779275,-8.4287974,2.5929358,0.7087728,-11.6265893 C01 [X(C15H16N2O1)] 0.1878778 -0.502934 1.1109559 @ -0.000029370 -0.000003964 0.000010575 0.000046631 -0.000048624 -0.000001520 0.000005632 0.000013775 0.000017128 0.000009430 -0.000006690 0.000001391 -0.000005788 0.000018606 -0.000009553 -0.000007501 0.000058204 -0.000001171 -0.000043776 0.000009985 0.000000360 -0.000033199 0.000006265 0.000012279 0.000015092 -0.000013486 0.000010463 -0.000005161 -0.000010525 0.000001907 0.000002309 0.000008466 -0.000018005 0.000005081 -0.000014931 0.000004150 -0.000001313 0.000029096 -0.000017365 0.000023373 0.000006503 -0.000006661 0.000008413 0.000002823 0.000003478 -0.000002111 -0.000004736 0.000014357 -0.000006248 -0.000004584 0.000002775 -0.000006726 -0.000021143 -0.000033807 0.000003989 0.000003974 0.000009751 0.000002876 -0.000003795 0.000004181 -0.000006506 0.000000884 -0.000009457 0.000003242 -0.000007309 -0.000004109 0.000000869 -0.000005030 -0.000006710 0.000014690 -0.000001640 -0.000002882 0.000004041 0.000003899 -0.000002245 0.000003211 -0.000004154 0.000008154 0.000000239 0.000007197 0.000001386 -0.000002318 -0.000001342 0.000006264 0.000008979 -0.000006557 -0.000017581 -0.000006675 -0.000014721 0.000001384 0.000004786 -0.000001631 0.000001944 -0.000004380 -0.000001568 0.000001826 0.000001433 0.000002177 0.000007687 -0.000003242 0.000004576 0.000009628 224.17329999999987 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000280110 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26058.inp" -scrdir="/scratch/" chk=000280110-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.016577 0.005753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.536516e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.7212028149 212 496 212 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340718 0.000000 5.386916 3.527139 0.000000 2.834651 3.869036 5.594853 0.000000 2.447280 2.529428 4.370215 1.551090 0.000000 3.684632 1.490066 2.691188 4.415113 2.881064 0.000000 2.863595 1.445599 4.131801 5.072760 3.888719 2.504872 0.000000 1.262628 1.422274 4.328123 2.573762 1.538534 2.524520 2.516829 0.000000 4.186176 2.468184 4.478377 6.295809 4.972409 2.872736 1.431963 3.745351 0.000000 4.317029 5.060375 6.299645 1.546346 2.533917 5.260660 6.385509 3.907682 7.492823 0.000000 3.216576 4.369896 5.579818 1.546576 2.554944 5.033002 5.382597 3.171120 6.728983 2.549601 0.000000 4.729470 2.502860 3.520573 5.768062 4.226463 1.525916 2.885639 3.723930 2.457805 6.545701 6.504983 0.000000 4.908466 2.835538 4.285328 6.530482 5.054273 2.497302 2.502246 4.170224 1.463820 7.496106 7.176061 1.359107 0.000000 2.819604 2.506970 4.973396 5.378197 4.518980 3.780603 1.415525 3.028899 2.459751 6.843647 5.389609 4.295680 3.795414 0.000000 5.130593 3.768042 5.545493 7.507622 6.275623 4.270656 2.461363 4.935029 1.418126 8.784454 7.826758 3.737840 2.508356 2.826200 0.000000 4.103797 3.788914 5.938149 6.761088 5.922221 4.915257 2.448713 4.418424 2.826812 8.239528 6.717445 5.119983 4.290598 1.411913 2.433960 0.000000 5.109521 4.291258 6.199220 7.717559 6.684585 5.124530 2.846379 5.216762 2.458953 9.121924 7.833087 4.908670 3.801170 2.458711 1.407860 1.414279 0.000000 4.508084 2.469068 1.193243 4.922136 3.534474 1.498012 3.234741 3.379996 3.608401 5.703818 5.167415 2.482628 3.348358 4.272995 4.836814 5.337224 5.585680 0.000000 2.524532 4.095625 6.391135 1.106571 2.159796 4.881427 5.135698 2.693564 6.367011 2.177610 2.162344 6.102137 6.707790 5.308938 7.490055 6.622077 7.610448 5.608264 0.000000 3.081060 2.890685 4.806726 2.180036 1.111503 2.933835 4.271718 2.167578 5.131005 2.644413 3.500042 4.017635 4.950799 5.109528 6.484357 6.464313 7.063411 3.856715 2.571426 0.000000 3.242171 2.739116 3.519580 2.177306 1.108539 2.673430 4.119592 2.190752 5.127971 2.849534 2.723542 4.136477 5.105722 4.823626 6.458920 6.216185 6.929185 2.872795 3.069586 1.783730 0.000000 3.820922 2.109519 3.183397 3.892227 2.364249 1.101785 3.388845 2.582842 3.839188 4.480162 4.744981 2.141191 3.318140 4.600907 5.256076 5.824841 6.107300 2.097065 4.425353 2.121244 2.166704 0.000000 4.610185 5.214295 6.681383 2.208715 2.798058 5.306319 6.559868 4.146832 7.536816 1.106770 3.522271 6.413818 7.391844 7.158564 8.854617 8.535339 9.305146 5.959815 2.526070 2.448074 3.264334 4.405245 0.000000 4.930153 5.992031 7.248640 2.194742 3.503513 6.308984 7.250222 4.741985 8.425965 1.105201 2.779190 7.614128 8.518433 7.560829 9.671323 8.932030 9.905499 6.712185 2.538481 3.689395 3.841092 5.568291 1.787044 0.000000 4.909460 5.249103 5.825021 2.202304 2.797061 5.197038 6.630616 4.287573 7.683574 1.107471 2.833283 6.518993 7.584434 7.177901 9.016901 8.589138 9.425428 5.389383 3.106410 2.948947 2.667447 4.385124 1.791214 1.784920 0.000000 3.985829 5.414687 6.638036 2.194543 3.518580 6.119676 6.373921 4.147202 7.745115 2.790303 1.105346 7.577225 8.232465 6.260313 8.798742 7.534465 8.718273 6.265591 2.515098 4.344997 3.754419 5.785616 3.799706 2.562555 3.178392 0.000000 3.943326 4.573292 5.016911 2.200265 2.825397 4.972355 5.644412 3.611694 6.925632 2.819225 1.107793 6.492752 7.272183 5.759584 8.063491 7.091023 8.145764 4.808477 3.094085 3.772196 2.536138 4.679712 3.849442 3.141383 2.651828 1.787429 0.000000 2.635004 3.979612 5.449753 2.199678 2.812510 4.890504 4.751704 2.851150 6.157265 3.515345 1.103397 6.321545 6.804683 4.532913 7.129687 5.795557 6.988602 5.026659 2.500492 3.860971 3.052974 4.837663 4.377523 3.791227 3.851064 1.784337 1.795868 0.000000 5.613381 3.460249 3.897097 6.290197 4.752852 2.246534 3.975514 4.537013 3.472315 6.845659 7.136229 1.093674 2.159608 5.387406 4.654510 6.197311 5.904638 2.990495 6.684013 4.352067 4.581633 2.447466 6.599837 7.942174 6.729289 8.194663 7.052181 7.088457 0.000000 5.903900 3.915700 5.129570 7.554112 6.074362 3.506241 3.474495 5.216619 2.207766 8.465961 8.254951 2.135567 1.096118 4.657929 2.738323 4.913164 4.139044 4.281963 7.693023 5.870136 6.137026 4.227678 8.282509 9.498788 8.555578 9.305375 8.355580 7.888910 2.511723 0.000000 2.263532 2.749833 5.188161 4.762251 4.178491 4.141847 2.176395 2.762063 3.450073 6.285274 4.581400 4.954636 4.675432 1.089462 3.915451 2.171170 3.441797 4.552757 4.658263 4.929589 4.534110 4.802850 6.716858 6.891764 6.667735 5.366650 5.030887 3.634287 6.021152 5.611275 0.000000 6.140608 4.636290 6.104040 8.437750 7.136075 4.894763 3.449037 5.871023 2.169935 9.647682 8.829348 4.052655 2.715029 3.922616 1.096490 3.433027 2.177790 5.437598 8.434328 7.238537 7.283040 5.856300 9.647434 10.573033 9.847888 9.821051 9.030986 8.174059 4.792888 2.493776 5.011892 0.000000 4.562657 4.669563 6.733841 7.228501 6.579258 5.878876 3.434536 5.087593 3.922020 8.752459 7.016206 6.188597 5.385769 2.166360 3.429260 1.095258 2.179987 6.220147 7.024168 7.210642 6.900074 6.752120 9.124131 9.345306 9.144880 7.724684 7.438111 6.007627 7.272053 5.993304 2.486355 4.343465 0.000000 6.106175 5.385952 7.140274 8.767094 7.769029 6.186789 3.941111 6.288721 3.450960 10.189356 8.837311 5.873545 4.683516 3.450064 2.177142 2.183270 1.094740 6.596150 8.621715 8.146873 8.016521 7.180195 10.374632 10.950892 10.507044 9.689773 9.160394 7.951392 6.822240 4.839684 4.344508 2.515158 2.517532 0.000000 C15H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,16,15,14,13,12,5,18,4,9,6,7,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,14.3,15.3,16.1,18.1/rA:34O1NN1CCCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s2s5;s7;s4;s4;s6;s9s12;s7;s9;s14;s15s16;s3s6;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6860786 0.2784573 0.2310168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8948 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.497577678060 -764.230274445863 0.267303232197 -764.716250288859 -0.485975842996 -764.818921159323 -0.102670870464 -764.871689385352 -0.052768226029 -764.875020312295 -0.003330926943 -764.876617758423 -0.001597446128 -764.876771452965 -0.000153694542 -764.876799960373 -0.000028507407 -764.876901740040 -0.000101779667 -764.876900414729 0.000001325311 -764.876902287364 -0.000001872635 -764.876902299203 -0.000000011840 -764.876902398856 -0.000000099653 -764.876902410458 -0.000000011602 -764.876902411060 -0.000000000601 -764.876902411133 -0.000000000073 -764.876902411156 -0.000000000023 -764.876902411 18 7.609237943622e+02 -4.271754969541e+03 1.499233069952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 4.10D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.34D+02 3.33D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 8.95D-01 9.93D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 7.61D-04 2.59D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.03D-07 2.95D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 7.01D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.59D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.491 -16.543 183.927 -1.601 -12.829 121.695 376.859 -37.652 385.443 -1.609 -30.952 227.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384.400S 2018-03-21T21:21:14.000+01:00 -18.75228 -14.06698 -14.03026 -10.01984 -10.00999 -9.96491 -9.96053 -9.93527 -9.93276 -9.93191 -9.92084 -9.91889 -9.91592 -9.91430 -9.91268 -9.90873 -9.88693 -9.87841 -0.96901 -0.89574 -0.84815 -0.79138 -0.76110 -0.74105 -0.71529 -0.68999 -0.66176 -0.64437 -0.61414 -0.58914 -0.57850 -0.53669 -0.52443 -0.50638 -0.49067 -0.48032 -0.46532 -0.44545 -0.42957 -0.42110 -0.41424 -0.39780 -0.39382 -0.38593 -0.37824 -0.37056 -0.36170 -0.35331 -0.34162 -0.33738 -0.32748 -0.32460 -0.32023 -0.31704 -0.31022 -0.30494 -0.29661 -0.29114 -0.28456 -0.28243 -0.26910 -0.22803 -0.21436 -0.20530 -0.08982 -0.05983 -0.03835 -0.02955 -0.01694 0.00183 0.05042 0.07554 0.07948 0.08487 0.09697 0.10585 0.10926 0.11506 0.11924 0.12684 0.12921 0.13223 0.13644 0.13928 0.15254 0.15597 0.16016 0.16850 0.17235 0.17510 0.18201 0.18731 0.19618 0.20861 0.21488 0.22057 0.22653 0.23022 0.23423 0.24141 0.25276 0.25334 0.26788 0.27892 0.28251 0.28864 0.29678 0.29794 0.31019 0.31362 0.31884 0.32660 0.33361 0.33511 0.34137 0.34873 0.35246 0.35856 0.36682 0.36988 0.37617 0.37903 0.38244 0.39310 0.40027 0.40574 0.41454 0.42538 0.43406 0.44397 0.45485 0.45811 0.46182 0.46985 0.47873 0.48623 0.49718 0.51131 0.52172 0.53129 0.54604 0.56505 0.57527 0.58433 0.61337 0.62571 0.63403 0.64681 0.65153 0.66966 0.67581 0.71290 0.72812 0.74213 0.74809 0.76079 0.76972 0.82801 0.83841 0.85906 0.87980 0.90814 0.91351 0.92684 0.95454 0.96531 0.96787 0.98309 0.98754 0.99851 1.01104 1.04195 1.04852 1.05659 1.07209 1.10332 1.10895 1.13170 1.13848 1.15161 1.16187 1.17977 1.19534 1.22570 1.24452 1.27081 1.29648 1.32249 1.34995 1.40227 1.40381 1.45757 1.54825 1.70267 22.28484 22.42671 22.45290 22.50057 22.53960 22.55381 22.57506 22.58486 22.63978 22.64672 22.66677 22.67625 22.68078 22.71421 22.77127 31.46870 31.52969 41.55397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.239933 -0.278761 0.009836 -0.042659 -0.554085 -0.178212 0.269946 0.203908 0.323334 -0.713662 -0.709141 -0.226492 -0.295762 -0.304014 -0.388570 -0.239823 -0.254359 -0.148443 0.235941 0.237015 0.240803 0.284310 0.209299 0.223766 0.205499 0.213605 0.198536 0.247757 0.243771 0.241862 0.284729 0.234535 0.232250 0.233212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.239933 -0.278761 0.009836 0.193282 -0.076266 0.106099 0.269946 0.203908 0.323334 -0.075099 -0.049242 0.017279 -0.053900 -0.019285 -0.154035 -0.007572 -0.021147 -0.148443 0.00000 2.13743308e-01 5.09500823e-01 -1.10322886e+00 2.22491075e+02 -1.65425669e+01 1.83927343e+02 -1.60107887e+00 -1.28292796e+01 1.21694691e+02 -4.6817 -0.7510 0.0007 0.0008 0.0009 8.1669 27.3202 41.6936 55.3445 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 27.2573 41.6591 55.3169 67.0716 91.4218 115.7394 125.5437 182.8438 194.4890 200.1560 224.6904 236.5759 255.7700 307.2967 349.9969 377.6459 387.1777 389.8946 411.1625 430.6359 467.4045 475.0769 502.3263 534.7880 564.7478 584.5774 592.8100 653.5178 704.6929 712.2574 759.2813 776.7530 793.0053 819.6897 837.9054 871.0459 896.7021 908.5395 918.0875 931.6890 946.7239 960.3184 967.4273 970.8450 986.5049 1001.6481 1040.6855 1082.1950 1106.4108 1115.3304 1132.3048 1173.0682 1180.4124 1182.0794 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