Gaussian 09 GINC-KIMIK2029 CBGUSER 000265589 EM64L-G09RevD.01 5-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 251.11376099999984 0 1 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24927.inp" -scrdir="/scratch/" chk=000265589.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 000265589 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 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 2 3 4 5 8 9 11 27 7 28 29 8 9 10 19 20 21 22 23 24 25 12 13 26 14 15 30 31 32 16 33 17 34 18 35 18 36 37 1.6584 1.6532 1.4693 1.7521 1.4396 1.4435 1.4941 1.0361 1.4896 1.0145 1.0141 1.559 1.5553 1.5294 1.1082 1.1083 1.1101 1.106 1.0981 1.1013 1.0946 1.5239 1.5339 1.1287 1.4024 1.4023 1.0947 1.1027 1.0963 1.3978 1.0886 1.3977 1.0881 1.3983 1.0887 1.3985 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 1 1 11 7 7 28 6 6 6 8 8 9 2 2 2 7 7 19 3 3 3 7 7 21 7 7 7 23 23 24 5 5 5 12 12 13 11 11 14 11 11 11 30 30 31 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 11 27 27 28 29 29 8 9 10 9 10 10 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 12 13 26 13 26 26 14 15 15 30 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 105.5211 111.7842 103.3345 113.5841 102.3625 118.8538 114.9748 116.2138 114.5134 116.7035 111.6895 112.6719 112.2527 108.2742 111.0935 104.904 109.9846 109.6025 110.3801 110.7564 111.9337 109.6306 101.9298 112.4552 111.5618 108.7975 112.6253 102.0487 109.5685 110.9786 112.4047 108.6776 111.5078 110.9945 112.5969 106.7585 107.944 106.7383 107.3109 113.612 108.0139 110.7933 108.6845 108.2975 119.2902 121.1687 119.5405 112.7801 111.9011 111.0426 106.6524 107.198 106.9318 120.1557 120.1718 119.6724 120.1382 120.1906 119.6701 120.1843 119.8513 119.9644 120.2061 119.8481 119.9456 119.7747 120.1249 120.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 27 27 27 28 28 28 29 29 29 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 13 13 26 26 5 5 5 12 12 12 26 26 26 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 9 9 9 11 27 11 27 11 27 7 19 20 7 21 22 12 13 26 12 13 26 8 9 10 8 9 10 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -47.3955 -171.3243 59.713 45.5394 168.3253 -62.2739 72.6423 -154.1954 -177.8772 -44.7149 -51.833 81.3293 57.3938 -68.1134 176.7346 -53.6048 -172.6543 72.2962 -163.4912 73.6849 -46.4774 61.038 -61.786 178.0518 34.8052 -83.5393 157.3157 -87.7486 153.9069 34.7619 -175.1178 -51.1788 71.3832 -59.6498 64.2892 -173.1488 62.6009 -173.4602 -50.8981 176.7938 -69.5024 52.4394 57.4454 171.1492 -66.909 -64.5806 49.1232 171.065 52.5461 171.4395 -68.9668 175.4769 -65.6297 53.9641 -62.9534 55.9399 175.5337 111.3449 -68.3799 -124.105 56.1702 -5.2284 175.0468 54.8197 -65.433 175.1622 -66.0685 173.6788 54.274 174.8214 54.5687 -64.8361 -179.9194 0.1973 -0.1901 179.9266 179.7607 -0.6084 0.0366 179.6675 0.2233 -179.749 -179.8928 0.1349 0.0845 179.9667 -179.5483 0.3339 -0.1014 179.9811 179.8709 -0.0466 -0.0524 179.8651 -179.9345 -0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 10184 LenP2D= 32195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.44D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00273 0.00328 0.00388 0.00460 0.00525 0.00642 0.00913 0.01144 0.01474 0.01953 0.02061 0.02097 0.02100 0.02111 0.02112 0.02115 0.02117 0.02120 0.02490 0.03884 0.04410 0.04653 0.04975 0.05131 0.05390 0.05590 0.05596 0.05612 0.05629 0.05675 0.05789 0.06787 0.06912 0.08881 0.09243 0.09984 0.11789 0.12092 0.12954 0.13815 0.14145 0.15200 0.15676 0.15838 0.15979 0.15990 0.15999 0.16000 0.16001 0.16003 0.16006 0.16015 0.16028 0.16036 0.16094 0.16149 0.16383 0.17823 0.18713 0.19284 0.19894 0.21990 0.22001 0.22586 0.23615 0.25368 0.26330 0.26674 0.28605 0.29418 0.29537 0.30651 0.31156 0.32471 0.32619 0.32785 0.32794 0.33036 0.33391 0.33551 0.33805 0.33915 0.34157 0.34331 0.34466 0.34819 0.34951 0.34986 0.35003 0.35074 0.35457 0.37447 0.40293 0.41202 0.41660 0.41816 0.41878 0.45147 0.45253 0.45587 0.45785 0.45890 0.47604 0.70490 RFO step: Lambda=-1.55908532D-08. 1 2 0.00098997 0.00000044 0.00000032 0.00000014 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 R36 R37 R38 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 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.29776 3.28799 2.98950 3.28493 2.82083 2.82280 2.83168 1.93880 2.78678 1.93424 1.93070 2.95037 2.93794 2.91078 2.09897 2.08468 2.07975 2.09622 2.08658 2.08230 2.09139 2.89436 2.92389 2.09283 2.67964 2.68068 2.08805 2.08672 2.08803 2.66954 2.07406 2.67071 2.07199 2.67266 2.07093 2.67161 2.07082 2.07053 1.82489 1.94408 1.79052 1.98976 1.76522 2.11660 2.01133 2.04620 2.11911 2.02164 2.01458 2.03298 2.01805 1.99045 1.91758 1.84806 1.91009 1.91376 1.93725 1.93507 1.98017 1.90185 1.81663 1.91026 1.93198 1.92088 1.98112 1.82269 1.90250 1.92242 1.91685 1.91581 1.92113 1.93262 1.93368 1.89633 1.89685 1.88216 1.88033 1.96199 1.84207 1.99820 1.88683 1.88679 2.09283 2.12059 2.06940 1.94919 1.91542 1.93189 1.87737 1.88831 1.90017 2.11046 2.08148 2.09120 2.10669 2.09725 2.07917 2.09514 2.09341 2.09462 2.09839 2.09109 2.09368 2.08625 2.09862 2.09829 -0.71202 -2.86890 1.12441 0.68524 2.81239 -1.17002 1.11455 -2.57297 2.99683 -0.69068 -1.06617 1.52950 0.96971 -1.16315 3.07107 -0.90064 -2.99479 1.24185 -2.75815 1.30741 -0.74547 0.92731 -1.29032 2.93999 0.86920 -1.19611 3.00045 -1.54036 2.67751 0.59089 -3.11383 -0.98564 1.13461 -1.08956 1.03863 -3.12431 1.05434 -3.10066 -0.98041 3.10937 -1.13726 0.97482 1.04152 3.07807 -1.09304 -1.10367 0.93288 3.04496 0.98584 3.08297 -1.11263 3.10525 -1.08080 1.00679 -1.04639 1.05074 3.13833 1.66427 -1.44793 -2.42255 0.74843 -0.31865 2.85233 1.06135 -1.01897 -3.11671 -1.09174 3.11113 1.01338 3.08752 1.00721 -1.09054 -3.11248 0.03990 0.00058 -3.13022 3.10602 -0.04891 -0.00657 3.12169 0.00593 -3.13031 3.13667 0.00043 0.00608 3.14072 -3.12232 0.01233 -0.00645 -3.14050 3.12979 -0.00427 0.00051 3.13457 -3.13413 -0.00007 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 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-0.00014 -0.00026 0.00060 0.00068 0.00064 0.00066 0.00075 0.00070 0.00062 0.00070 0.00066 0.00015 0.00015 0.00018 0.00018 0.00012 0.00012 -0.00021 -0.00016 -0.00020 -0.00024 -0.00019 -0.00023 -0.00017 -0.00012 -0.00016 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00005 0.00002 0.00001 3.29768 3.28802 2.98938 3.28481 2.82089 2.82281 2.83158 1.93876 2.78676 1.93423 1.93069 2.95034 2.93796 2.91079 2.09896 2.08466 2.07975 2.09623 2.08658 2.08231 2.09141 2.89439 2.92392 2.09283 2.67963 2.68071 2.08805 2.08672 2.08803 2.66956 2.07407 2.67071 2.07199 2.67265 2.07093 2.67163 2.07082 2.07053 1.82483 1.94394 1.79080 1.98998 1.76506 2.11645 2.01133 2.04633 2.11927 2.02175 2.01479 2.03306 2.01812 1.99052 1.91766 1.84802 1.91012 1.91375 1.93716 1.93510 1.98000 1.90184 1.81664 1.91032 1.93202 1.92094 1.98128 1.82267 1.90251 1.92237 1.91679 1.91577 1.92119 1.93261 1.93363 1.89637 1.89681 1.88215 1.88035 1.96201 1.84211 1.99819 1.88679 1.88677 2.09286 2.12056 2.06940 1.94913 1.91541 1.93188 1.87736 1.88835 1.90021 2.11046 2.08148 2.09120 2.10670 2.09724 2.07918 2.09515 2.09340 2.09463 2.09839 2.09110 2.09367 2.08625 2.09863 2.09829 -0.71225 -2.86929 1.12409 0.68494 2.81201 -1.17056 1.11572 -2.57079 2.99797 -0.68854 -1.06497 1.53171 0.97019 -1.16264 3.07151 -0.90010 -2.99428 1.24241 -2.75816 1.30738 -0.74550 0.92633 -1.29131 2.93899 0.86918 -1.19615 3.00039 -1.54070 2.67715 0.59050 -3.11400 -0.98588 1.13452 -1.08973 1.03838 -3.12440 1.05414 -3.10093 -0.98053 3.10916 -1.13742 0.97453 1.04123 3.07784 -1.09339 -1.10386 0.93274 3.04470 0.98644 3.08365 -1.11198 3.10592 -1.08005 1.00749 -1.04577 1.05144 3.13899 1.66443 -1.44778 -2.42237 0.74861 -0.31853 2.85244 1.06113 -1.01913 -3.11692 -1.09199 3.11094 1.01315 3.08735 1.00709 -1.09070 -3.11253 0.03989 0.00053 -3.13023 3.10601 -0.04890 -0.00658 3.12169 0.00599 -3.13028 3.13670 0.00042 0.00613 3.14072 -3.12228 0.01231 -0.00647 -3.14052 3.12981 -0.00424 0.00047 3.13452 -3.13411 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003395 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.344893e-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 R36 R37 R38 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 2 3 4 5 8 9 11 27 7 28 29 8 9 10 19 20 21 22 23 24 25 12 13 26 14 15 30 31 32 16 33 17 34 18 35 18 36 37 1.7451 1.7399 1.582 1.7383 1.4927 1.4938 1.4985 1.026 1.4747 1.0236 1.0217 1.5613 1.5547 1.5403 1.1107 1.1032 1.1006 1.1093 1.1042 1.1019 1.1067 1.5316 1.5473 1.1075 1.418 1.4186 1.1049 1.1042 1.1049 1.4127 1.0975 1.4133 1.0965 1.4143 1.0959 1.4138 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 1 1 11 7 7 28 6 6 6 8 8 9 2 2 2 7 7 19 3 3 3 7 7 21 7 7 7 23 23 24 5 5 5 12 12 13 11 11 14 11 11 11 30 30 31 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 11 27 27 28 29 29 8 9 10 9 10 10 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 12 13 26 13 26 26 14 15 15 30 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 104.5583 111.3873 102.5892 114.0047 101.1394 121.2721 115.241 117.2387 121.416 115.8316 115.427 116.481 115.6258 114.0443 109.8692 105.8861 109.4402 109.6501 110.9961 110.8711 113.4552 108.968 104.0853 109.4496 110.6945 110.0581 113.5096 104.4322 109.0055 110.1465 109.8273 109.7679 110.0726 110.7312 110.7919 108.6516 108.6812 107.8396 107.735 112.4137 105.5427 114.4883 108.1073 108.105 119.9104 121.5009 118.5679 111.6803 109.7455 110.6891 107.5653 108.1921 108.8715 120.9203 119.2598 119.817 120.7047 120.1634 119.1276 120.043 119.9436 120.0127 120.229 119.8109 119.9589 119.5332 120.242 120.2233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 27 27 27 28 28 28 29 29 29 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 13 13 26 26 5 5 5 12 12 12 26 26 26 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 8 9 9 9 11 27 11 27 11 27 7 19 20 7 21 22 12 13 26 12 13 26 8 9 10 8 9 10 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -40.7959 -164.3759 64.4239 39.2616 161.1382 -67.0374 63.8589 -147.4201 171.706 -39.5731 -61.0873 87.6337 55.5604 -66.6438 175.9596 -51.6026 -171.5888 71.1526 -158.0304 74.9089 -42.7125 53.131 -73.9297 168.4489 49.8017 -68.5322 171.9131 -88.256 153.4101 33.8554 -178.4093 -56.4729 65.0081 -62.4272 59.5093 -179.0098 60.4091 -177.6545 -56.1735 178.1538 -65.1601 55.8529 59.6744 176.3605 -62.6265 -63.2358 53.4503 174.4633 56.4843 176.6412 -63.7487 177.9178 -61.9252 57.6849 -59.9539 60.203 179.8131 95.3558 -82.9604 -138.802 42.8818 -18.2575 163.4263 60.8106 -58.3825 -178.5745 -62.5524 178.2545 58.0625 176.9018 57.7087 -62.4833 -178.3321 2.2861 0.0333 -179.3486 177.9617 -2.8021 -0.3765 178.8597 0.3397 -179.3536 179.7181 0.0249 0.3482 179.9503 -178.8958 0.7062 -0.3694 -179.9376 179.3236 -0.2446 0.0291 179.5975 -179.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 251.11376099999984 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.658386 0.000000 1.653220 2.636417 0.000000 1.469314 2.591853 2.614528 0.000000 1.752119 2.675907 2.653935 2.777320 0.000000 4.404097 3.787518 3.727774 5.763292 4.649715 0.000000 3.068928 2.485885 2.495986 4.344737 3.717105 1.489649 0.000000 2.615069 1.439570 2.960154 3.871576 3.081554 2.514216 1.559036 0.000000 2.631520 2.968100 1.443453 3.897777 3.106634 2.414520 1.555327 2.544927 0.000000 3.697919 2.998374 3.036652 4.614375 4.838837 2.472952 1.529423 2.535836 2.538545 0.000000 2.733994 3.275753 4.034197 3.291688 1.494134 5.757782 4.868104 3.842824 4.525514 5.945880 0.000000 4.032202 4.417667 5.059981 4.773533 2.430982 6.121677 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6.670500 6.818709 5.592420 8.310657 7.147073 8.245026 3.099851 2.823274 7.457147 8.534383 0.000000 3.127642 3.976254 4.692527 2.801603 2.774525 7.295081 6.101813 5.138994 5.704587 6.769521 2.183527 3.528168 1.104244 4.633788 4.126739 5.906002 5.516939 6.279601 4.991290 5.796724 6.628072 5.626042 7.608782 6.184527 7.299273 2.479348 3.291033 7.263437 8.033196 1.782336 0.000000 4.449674 4.989275 5.953321 4.510111 3.485020 7.982530 7.010242 5.866469 6.687450 7.916447 2.196108 2.846880 1.104938 3.869630 3.279806 4.939810 4.494169 5.203543 5.420081 6.435047 7.682076 6.352378 8.799180 7.504593 8.362055 2.525407 3.916595 7.735629 8.724506 1.790011 1.797089 0.000000 4.568000 4.032214 5.505955 5.743902 3.462783 5.277242 4.987430 3.739711 5.236921 6.274958 2.743644 2.176400 4.074606 1.097546 3.433121 2.177636 3.915984 3.442004 2.797820 4.027175 6.280080 4.647990 7.148190 6.459148 6.456326 2.354234 4.064590 4.699253 5.860099 4.763848 4.720169 4.149425 0.000000 4.952313 5.907077 5.692929 5.589388 3.319581 7.561398 6.920878 6.243400 6.113175 8.160327 2.793346 2.185763 2.805512 3.438021 1.096450 3.918689 2.169816 3.437715 5.483670 7.101486 6.915054 5.376749 8.783956 7.998485 8.843249 3.820362 2.922196 7.082909 8.489969 2.226974 3.806542 3.125275 4.346656 0.000000 6.758822 6.381906 7.370849 8.028784 5.381892 6.541775 6.716481 5.779131 6.826883 8.156702 4.730849 3.452360 5.905279 2.177629 3.918291 1.095889 3.438031 2.179854 4.705387 6.037474 7.714404 5.966925 8.870358 8.538889 8.342186 4.698603 5.613994 5.676131 7.097731 6.300936 6.785827 5.824413 2.505408 5.014484 0.000000 7.006352 7.689186 7.489344 7.902739 5.273825 8.472024 8.234033 7.624828 7.497234 9.661699 4.749611 3.450556 5.106208 3.914274 2.176706 3.437715 1.095830 2.178731 6.646272 8.391372 8.215173 6.527539 10.212175 9.735104 10.281891 5.571022 4.831430 7.746032 9.367554 4.679114 6.177066 5.144587 5.011792 2.491799 4.345616 0.000000 7.739080 7.891593 8.202479 8.906584 6.078602 8.048896 8.162809 7.453800 7.812469 9.674719 5.476178 3.945060 6.302714 3.442890 3.444534 2.182138 2.181440 1.095676 6.354499 7.978080 8.576496 6.791479 10.263603 9.977095 10.084914 5.910645 5.914224 7.154652 8.781615 6.276950 7.356960 6.219210 4.348286 4.340952 2.514310 2.512526 0.000000 0.5847276 0.2382903 0.1926671 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= 218 218 219 219 219 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 10175 LenP2D= 32066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.06D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1143.38565283662 -1143.30079355098 0.084859285646 -1143.69625896918 -0.395465418199 -1142.53091484178 1.165344127399 -1143.85463500940 -1.323720167618 -1143.93573403145 -0.081099022053 -1143.93663935394 -0.000905322486 -1143.93688451405 -0.000245160111 -1143.93692186125 -0.000037347206 -1143.93692480100 -0.000002939747 -1143.93695485792 -0.000030056925 -1143.93695456703 0.000000290893 -1143.93695526793 -0.000000700902 -1143.93695536129 -0.000000093361 -1143.93695538728 -0.000000025990 -1143.93695538808 -0.000000000794 -1143.93695538816 -0.000000000085 -1143.93695538817 -0.000000000009 -1143.93695539 18 1.140113075877e+03 -5.810590356927e+03 1.963338261093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.49520685e-01 2.13073011e+00 -3.59935365e-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 35 36 37 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041671504 0.068212731 0.018993347 0.001454609 -0.006413976 -0.025619339 0.014598844 -0.004930443 0.020796646 0.014270888 -0.127175064 -0.003590818 0.000412181 -0.004143636 0.000782349 0.001973264 -0.009205475 -0.002007862 -0.004943306 0.011028707 0.005208924 0.006019584 0.022022235 -0.018850247 0.017156424 0.019737493 0.013486261 0.004601865 -0.007247594 0.003999792 -0.007027226 0.004313866 -0.008223105 0.010899218 -0.005717942 -0.009389137 0.004697763 -0.013095359 -0.003695383 0.000834087 0.000496592 -0.003467494 0.001645926 -0.002687202 0.004138128 -0.003430645 0.006155907 -0.008355639 -0.003630826 0.000356580 0.009837139 -0.007798929 0.006650866 0.000620080 0.000513232 0.002128806 0.004396343 0.000943614 0.006927113 0.003609800 -0.003528078 0.006763070 -0.006210611 -0.000935088 0.003106438 -0.003917197 0.001006592 0.003670310 0.003749385 -0.001398204 -0.001664553 0.000050101 -0.000692973 0.003368133 -0.007338350 -0.001312418 0.001576282 0.013114258 0.005889725 0.001085322 -0.005716429 -0.013569734 0.004443014 0.004262015 0.011115638 0.004270435 -0.006165995 -0.001684161 0.002116966 0.007368442 0.003199464 0.001713651 -0.000014254 -0.005504842 0.000498270 -0.003415325 0.003125784 -0.001352430 -0.004395167 0.000924847 -0.003574545 0.005032896 -0.001731236 0.002806409 -0.003785081 -0.002338201 0.000514564 0.004198895 -0.004086178 0.003244458 0.000512634 0.127175064 0.016107830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.96797651513 -1143.96798731491 -0.000010799780 -1143.96798647754 0.000000837369 -1143.96798742820 -0.000000950658 -1143.96798744944 -0.000000021245 -1143.96798745173 -0.000000002291 -1143.96798745217 -0.000000000434 -1143.96798745223 -0.000000000057 -1143.96798745219 0.000000000036 -1143.96798745 9 1.138883837346e+03 -5.759268651872e+03 1.938603105841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V -76.503612 -18.789836 -18.788999 -18.738885 -14.017433 -13.995283 -9.961498 -9.959991 -9.958843 -9.956996 -9.927303 -9.918549 -9.918287 -9.917642 -9.917391 -9.917131 -9.891804 -9.888115 -6.473124 -4.690151 -4.689039 -4.688459 -0.969874 -0.923306 -0.879595 -0.836679 -0.830226 -0.785470 -0.712354 -0.699220 -0.686296 -0.661006 -0.637322 -0.629736 -0.589952 -0.568146 -0.555785 -0.533258 -0.510271 -0.482617 -0.470115 -0.459697 -0.444347 -0.441928 -0.427957 -0.423461 -0.419525 -0.415011 -0.407521 -0.388914 -0.382128 -0.370416 -0.367277 -0.346166 -0.343836 -0.342478 -0.335006 -0.332738 -0.332158 -0.326083 -0.320538 -0.307639 -0.304329 -0.279826 -0.260664 -0.254265 -0.243278 -0.241664 -0.238186 -0.234758 -0.211837 -0.197072 -0.056393 -0.051000 -0.036006 -0.001493 0.034536 0.047354 0.065041 0.070372 0.076673 0.080418 0.091557 0.099179 0.100885 0.105699 0.115608 0.118202 0.123043 0.125069 0.127434 0.133730 0.139362 0.144973 0.155144 0.159151 0.160992 0.165571 0.170155 0.179406 0.179999 0.193737 0.196963 0.200903 0.205356 0.216440 0.221495 0.226855 0.243998 0.258960 0.260296 0.266989 0.278428 0.287976 0.292955 0.300736 0.305481 0.313592 0.317069 0.318448 0.326210 0.331133 0.353272 0.354603 0.359468 0.368011 0.371210 0.379672 0.391065 0.392299 0.397179 0.410781 0.413294 0.418675 0.427857 0.430876 0.443449 0.454330 0.459655 0.476024 0.479080 0.482524 0.489925 0.502283 0.512413 0.523170 0.558184 0.570166 0.579913 0.595258 0.604769 0.615685 0.628749 0.649048 0.662820 0.678329 0.711577 0.732540 0.738523 0.747918 0.759440 0.771414 0.798678 0.816470 0.826149 0.853206 0.888210 0.898776 0.907546 0.918358 0.928045 0.941184 0.951832 0.972218 0.974522 0.985845 0.994159 1.008768 1.023973 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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 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 P 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 N 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74225 1.22732 0.95417 1.02691 1.02493 0.26684 1.82943 1.83234 1.82736 0.16584 0.16374 0.16633 0.55413 0.59957 0.52428 0.29803 0.13786 0.30443 1.13248 0.85929 0.94277 0.95312 1.30269 1.00180 1.08005 0.52085 0.29117 0.38780 1.13247 0.85931 0.94120 0.95370 1.23431 0.97714 1.17751 0.47783 0.27049 0.46109 1.13274 0.85900 0.97073 1.00190 1.19364 0.93936 1.17606 0.48011 0.34234 0.48059 1.15930 0.83111 0.80925 0.83760 0.90968 1.17734 0.98040 0.22911 0.53758 0.30877 1.15924 0.83123 0.82243 0.77867 1.00806 0.92890 1.15770 0.23619 0.21007 0.48065 1.17442 0.81408 0.73603 0.45825 0.88736 0.78051 0.87022 0.03371 -0.00613 0.03365 1.17451 0.81398 0.74733 0.64647 0.93964 0.67027 0.94826 0.14138 0.07023 0.19063 1.17450 0.81399 0.74992 0.62665 0.97295 0.67146 0.91366 0.21521 0.06192 0.12586 1.17422 0.81429 0.72437 0.69821 0.85600 0.94252 0.91992 0.12884 0.24157 0.19814 1.17439 0.81404 0.72918 0.63792 0.79969 0.88451 0.89590 0.02615 0.05096 0.16246 1.17442 0.81393 0.75622 0.39302 0.84479 0.85683 0.87413 -0.08011 -0.03958 -0.11834 1.17424 0.81431 0.72485 0.70029 0.93196 0.86328 0.91717 0.22456 0.13606 0.20260 1.17440 0.81403 0.75340 0.55512 0.86022 0.86196 0.88679 0.19861 0.12335 0.20714 1.17438 0.81404 0.75124 0.55043 0.85084 0.88302 0.88131 0.12309 0.16840 0.18500 1.17442 0.81414 0.75583 0.52087 0.84668 0.87396 0.88246 0.08192 0.16451 0.11388 1.17442 0.81413 0.75524 0.52843 0.85604 0.86069 0.88621 0.16200 0.05283 0.14781 1.17442 0.81417 0.75590 0.53444 0.85985 0.87358 0.86797 0.16988 0.14369 0.04412 0.51235 0.27263 0.51341 0.25652 0.51215 0.23574 0.51346 0.28084 0.50840 0.26259 0.50612 0.23412 0.51000 0.28572 0.51543 0.24550 0.48652 0.16208 0.50024 0.23130 0.49804 0.21362 0.51156 0.28608 0.50651 0.23149 0.50856 0.26760 0.51580 0.25360 0.51613 0.25189 0.51595 0.25572 0.51585 0.25592 0.51555 0.25227 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 35 36 37 P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.354258 -0.472029 -0.485046 -0.576467 -0.780144 -0.613160 0.217889 -0.342704 -0.326110 -0.698085 -0.175196 0.524679 -0.689327 -0.435035 -0.381739 -0.228663 -0.237805 -0.238025 0.215014 0.230063 0.252102 0.205695 0.229007 0.259764 0.204277 0.239069 0.351399 0.268467 0.288331 0.202361 0.262006 0.223838 0.230602 0.231981 0.228325 0.228232 0.232177 0.00000 -1.28584678e+00 2.36746473e+00 -4.04589488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2683 6.0175 -1.0284 6.9246 -114.5225 -123.3872 -111.3301 13.7224 -9.8739 -5.5916 1.8908 -6.9739 5.0831 13.7224 -9.8739 -5.5916 -60.7675 93.3261 -19.6369 -62.4166 69.2976 -9.0503 -28.1996 22.6627 -29.7778 -3.3348 -5118.0836 -1962.5597 -652.9208 -19.2354 -22.5759 103.1971 88.2591 122.7266 100.7792 -1192.0952 -941.1010 -404.8010 2.5414 10.9057 46.5705 0 -1143.9679875 4.218E-9 1.119E-5 1.4057329,-5.1849254,3.7791925,10.2022489,-7.3409718,-4.1572184 C01 [X(C12H19N2O3P1)] -1.2858468 2.3674647 -0.4045895 @ -0.000005560 -0.000012943 0.000003558 0.000020889 0.000017518 0.000029826 -0.000011247 0.000027061 -0.000007815 -0.000018530 0.000025203 -0.000002402 -0.000010265 -0.000058710 0.000000113 -0.000002354 0.000000865 0.000004697 0.000001544 0.000007199 -0.000007941 -0.000003818 -0.000020525 -0.000011990 0.000003572 -0.000035639 0.000020240 0.000003005 -0.000008043 0.000002832 0.000017331 0.000023502 0.000018512 0.000008256 0.000001487 -0.000015533 -0.000010011 -0.000025616 -0.000007977 -0.000001225 -0.000001386 -0.000000123 -0.000004310 0.000002601 0.000000928 -0.000003331 -0.000000188 -0.000006709 0.000000029 0.000001827 -0.000000779 -0.000000316 0.000003186 -0.000009315 0.000000450 0.000001382 0.000004713 0.000002103 -0.000002441 0.000003882 -0.000003279 0.000004847 -0.000001327 -0.000001621 0.000009419 -0.000003470 0.000001128 -0.000000087 0.000004152 -0.000001669 -0.000001037 0.000006311 0.000001744 0.000000962 0.000000801 -0.000000163 -0.000000010 0.000001641 0.000011193 0.000023828 -0.000010972 -0.000003441 0.000001642 -0.000005771 0.000006351 -0.000001587 -0.000000414 0.000000826 0.000007792 0.000005881 0.000002432 0.000003810 0.000006010 0.000001858 0.000003628 0.000003913 0.000002892 -0.000003479 -0.000004460 -0.000002124 0.000000870 0.000000281 0.000002358 -0.000001282 -0.000007795 -0.000003224 0.000002918 -0.000005207 -0.000001475 0.000001424 -0.000008288 251.11376099999984 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000265589 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.11376099999984 0 1 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25703.inp" -scrdir="/scratch/" chk=000265589-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 000265589 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 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000219 0.000067 0.085517 0.028078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.358616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.8137215394 226 520 226 72 72 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 37 37 37 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 0 0 0 251.11376099999984 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745102 0.000000 1.739927 2.756662 0.000000 1.581978 2.749825 2.787386 0.000000 1.738309 2.718357 2.686581 2.894721 0.000000 4.532326 3.827970 3.780981 5.940981 4.855489 0.000000 3.186814 2.553628 2.549740 4.509449 3.864702 1.474702 0.000000 2.737740 1.492718 3.027055 4.071439 3.216188 2.485428 1.561267 0.000000 2.763663 3.055437 1.493763 4.110054 3.243454 2.418049 1.554692 2.546978 0.000000 3.763952 3.054167 3.075468 4.674564 4.929744 2.461574 1.540319 2.556066 2.548719 0.000000 2.825347 3.320445 4.126042 3.598772 1.498463 5.837422 4.944782 3.906520 4.608533 6.019377 0.000000 4.072619 4.414089 5.026074 5.054098 2.447350 6.083838 5.525315 4.552953 5.159600 6.826491 1.531631 0.000000 3.479775 4.280175 4.917376 3.588766 2.531292 7.226369 6.188809 5.192993 5.733271 7.077540 1.547254 2.589307 0.000000 4.766847 4.617916 5.622436 5.926894 3.337548 5.753703 5.470029 4.395727 5.419475 6.843575 2.553939 1.418004 3.793771 0.000000 4.967403 5.628768 5.716068 5.833304 3.244364 7.033216 6.537215 5.767020 5.903212 7.872222 2.574632 1.418558 3.072820 2.438619 0.000000 6.059476 5.926210 6.719692 7.271614 4.551292 6.443960 6.428576 5.501208 6.339180 7.882897 3.860332 2.462718 4.970127 1.412662 2.822452 0.000000 6.216013 6.742951 6.793982 7.193699 4.480089 7.605239 7.355240 6.647011 6.752926 8.788377 3.873019 2.461104 4.443881 2.818458 1.413278 2.443397 0.000000 6.688201 6.874454 7.243465 7.826897 5.022043 7.342967 7.311432 6.538066 6.951933 8.797506 4.380529 2.849390 5.238094 2.448759 2.451105 1.414310 1.413757 0.000000 3.004902 2.130670 3.367365 4.477651 2.831859 2.707779 2.196846 1.110726 2.776010 3.512837 3.356892 3.685223 4.809305 3.385182 4.885921 4.418799 5.649979 5.458883 0.000000 3.644559 2.060748 4.033694 4.790412 4.182283 2.791595 2.207219 1.103163 3.514327 2.783123 4.637485 5.244948 5.891736 4.874242 6.547181 5.929455 7.366353 7.104443 1.814161 0.000000 3.656169 4.035969 2.064468 4.815801 4.215571 2.703994 2.192471 3.508166 1.100558 2.744214 5.635218 6.144631 6.689552 6.419442 6.767171 7.247520 7.552113 7.775616 3.800851 4.364165 0.000000 3.078086 3.453920 2.130969 4.558999 2.917914 2.624784 2.194869 2.805641 1.109270 3.506998 4.205658 4.457498 5.441761 4.674353 5.085863 5.453808 5.805154 5.973820 2.574757 3.818195 1.807621 0.000000 4.512777 4.072417 3.445256 5.380414 5.639782 2.687991 2.181565 3.516459 2.791727 1.104172 6.853788 7.594890 7.903179 7.640008 8.535107 8.597536 9.398777 9.431244 4.352958 3.793895 2.531656 3.777879 0.000000 3.244043 2.738837 2.748028 3.844162 4.695202 3.423360 2.188243 2.823440 2.802858 1.101908 5.781284 6.796387 6.640403 6.998928 7.831325 8.158907 8.881060 9.032025 3.840654 3.143412 3.073257 3.836632 1.792101 0.000000 4.482952 3.385585 4.080108 5.332366 5.619437 2.758126 2.192635 2.792076 3.517416 1.106714 6.530055 7.314658 7.620459 7.165879 8.467942 8.189985 9.349014 9.228630 3.798926 2.562574 3.775374 4.359539 1.796339 1.784997 0.000000 2.882739 2.784811 4.345783 3.644423 2.088361 5.612375 4.709650 3.419806 4.727690 5.689024 1.107478 2.150995 2.164603 2.613974 3.443895 4.019629 4.603417 4.836961 2.971332 3.941032 5.811554 4.465525 6.632632 5.465070 6.030361 0.000000 2.372451 3.603736 2.773941 3.408421 1.025968 5.156519 4.282378 3.938280 3.316915 5.393381 2.148995 2.674192 2.926812 3.700186 3.024465 4.706741 4.190978 4.911004 3.490798 4.975098 4.127650 2.820581 5.946434 5.199199 6.200467 2.988768 0.000000 4.764360 4.121966 4.149444 6.280093 4.714515 1.023555 2.137412 2.705363 2.761603 3.399425 5.569804 5.566775 7.041366 5.101737 6.458498 5.633443 6.883054 6.513702 2.495197 3.062928 3.174811 2.534938 3.682549 4.275730 3.679486 5.401372 4.957669 0.000000 5.275227 4.332201 4.599300 6.595489 5.730232 1.021683 2.126460 2.985138 3.321699 2.576269 6.628978 6.900394 8.015689 6.455235 7.921191 7.120535 8.469777 8.109766 3.357581 2.920629 3.499178 3.638940 2.736142 3.645871 2.483346 6.278446 6.110395 1.715711 0.000000 3.904357 5.014518 5.084812 3.967063 2.823226 7.670401 6.661169 5.858494 5.960310 7.587442 2.208638 2.896123 1.104950 4.269811 2.869045 5.275598 4.220670 5.260284 5.431547 6.670500 6.818710 5.592420 8.310658 7.147073 8.245027 3.099852 2.823274 7.457148 8.534383 0.000000 3.127642 3.976255 4.692527 2.801603 2.774526 7.295081 6.101813 5.138994 5.704587 6.769522 2.183527 3.528168 1.104243 4.633788 4.126739 5.906002 5.516939 6.279601 4.991290 5.796724 6.628072 5.626042 7.608783 6.184528 7.299274 2.479349 3.291033 7.263438 8.033196 1.782336 0.000000 4.449673 4.989275 5.953321 4.510111 3.485020 7.982529 7.010241 5.866469 6.687450 7.916446 2.196108 2.846880 1.104938 3.869629 3.279806 4.939810 4.494169 5.203543 5.420081 6.435047 7.682076 6.352377 8.799181 7.504593 8.362055 2.525407 3.916594 7.735629 8.724505 1.790011 1.797089 0.000000 4.568000 4.032214 5.505955 5.743903 3.462783 5.277242 4.987431 3.739711 5.236921 6.274958 2.743644 2.176399 4.074606 1.097546 3.433121 2.177635 3.915983 3.442004 2.797820 4.027175 6.280079 4.647989 7.148191 6.459149 6.456327 2.354233 4.064589 4.699253 5.860099 4.763848 4.720169 4.149425 0.000000 4.952313 5.907076 5.692929 5.589389 3.319581 7.561398 6.920878 6.243399 6.113175 8.160327 2.793346 2.185763 2.805512 3.438020 1.096449 3.918688 2.169816 3.437714 5.483670 7.101485 6.915054 5.376748 8.783957 7.998485 8.843249 3.820362 2.922196 7.082909 8.489969 2.226974 3.806542 3.125274 4.346655 0.000000 6.758822 6.381906 7.370849 8.028784 5.381892 6.541775 6.716482 5.779131 6.826884 8.156702 4.730849 3.452360 5.905279 2.177629 3.918292 1.095889 3.438031 2.179855 4.705387 6.037474 7.714404 5.966925 8.870358 8.538890 8.342186 4.698603 5.613994 5.676132 7.097731 6.300936 6.785827 5.824412 2.505408 5.014484 0.000000 7.006351 7.689185 7.489343 7.902739 5.273824 8.472023 8.234033 7.624827 7.497234 9.661699 4.749611 3.450556 5.106208 3.914273 2.176705 3.437715 1.095830 2.178730 6.646272 8.391371 8.215173 6.527539 10.212175 9.735104 10.281891 5.571022 4.831430 7.746032 9.367554 4.679113 6.177065 5.144587 5.011791 2.491798 4.345616 0.000000 7.739080 7.891593 8.202479 8.906584 6.078602 8.048896 8.162810 7.453799 7.812470 9.674718 5.476179 3.945060 6.302715 3.442890 3.444535 2.182138 2.181440 1.095676 6.354499 7.978079 8.576496 6.791479 10.263604 9.977095 10.084914 5.910645 5.914223 7.154652 8.781614 6.276950 7.356960 6.219210 4.348286 4.340952 2.514310 2.512525 0.000000 C12H19N2O3P 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 0 0 0 251.11376099999984 AuxInfo=1/0/N:13,10,18,16,17,14,15,8,9,11,12,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,18.4/rA:37P4OOO1NNCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s3s7;s7;s5;s11;s11;s12;s12;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s5;s6;s6;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847276 0.2382902 0.1926671 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= 11325 NPrTT= 56379 LenC2= 10175 LenP2D= 32066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.06D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1143.41610283736 -1143.11723826465 0.298864572705 -1143.53590931295 -0.418671048299 -1142.86462449451 0.671284818443 -1143.95027167357 -1.085647179066 -1143.96203287461 -0.011761201038 -1143.96748945051 -0.005456575896 -1143.96773546057 -0.000246010066 -1143.96778718014 -0.000051719564 -1143.96779513127 -0.000007951127 -1143.96787121290 -0.000076081639 -1143.96786341394 0.000007798963 -1143.96787230098 -0.000008887034 -1143.96787238291 -0.000000081931 -1143.96787247164 -0.000000088728 -1143.96787247399 -0.000000002354 -1143.96787247427 -0.000000000283 -1143.96787247430 -0.000000000024 -1143.96787247432 -0.000000000025 -1143.96787247 19 1.138884368811e+03 -5.759269275505e+03 1.938603312679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859074. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D+02 6.19D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.38D+01 2.20D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.08D-01 7.51D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.62D-05 9.48D-04. 70 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.70D-09 1.02D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.47D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.50D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.603 -12.158 183.829 15.280 7.380 133.861 291.014 -40.613 347.861 42.200 23.245 261.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.700S Mon Mar 5 01:11:57 2018 -76.50363 -18.78983 -18.78898 -18.73892 -14.01745 -13.99528 -9.96150 -9.95999 -9.95885 -9.95699 -9.92728 -9.91853 -9.91826 -9.91762 -9.91736 -9.91710 -9.89181 -9.88811 -6.47314 -4.69016 -4.68905 -4.68847 -0.96987 -0.92330 -0.87961 -0.83668 -0.83023 -0.78544 -0.71235 -0.69922 -0.68629 -0.66100 -0.63732 -0.62974 -0.58995 -0.56814 -0.55577 -0.53325 -0.51027 -0.48259 -0.47010 -0.45969 -0.44435 -0.44193 -0.42795 -0.42346 -0.41953 -0.41501 -0.40752 -0.38892 -0.38213 -0.37042 -0.36728 -0.34617 -0.34383 -0.34248 -0.33501 -0.33273 -0.33215 -0.32608 -0.32054 -0.30763 -0.30432 -0.27983 -0.26067 -0.25426 -0.24329 -0.24169 -0.23818 -0.23476 -0.21185 -0.19707 -0.05639 -0.05100 -0.03601 -0.00151 0.03453 0.04733 0.06505 0.07039 0.07667 0.08043 0.09156 0.09919 0.10088 0.10570 0.11561 0.11822 0.12306 0.12506 0.12744 0.13373 0.13937 0.14497 0.15514 0.15916 0.16100 0.16557 0.17015 0.17941 0.18000 0.19374 0.19698 0.20091 0.20537 0.21644 0.22150 0.22684 0.24401 0.25898 0.26035 0.26700 0.27853 0.28798 0.29294 0.30073 0.30548 0.31363 0.31707 0.31845 0.32622 0.33114 0.35328 0.35461 0.35946 0.36810 0.37122 0.37968 0.39114 0.39238 0.39725 0.41078 0.41331 0.41869 0.42788 0.43086 0.44342 0.45435 0.45963 0.47604 0.47905 0.48254 0.48991 0.50229 0.51242 0.52309 0.55820 0.57018 0.57991 0.59525 0.60477 0.61569 0.62875 0.64909 0.66283 0.67833 0.71157 0.73258 0.73851 0.74791 0.75943 0.77140 0.79868 0.81648 0.82615 0.85323 0.88818 0.89878 0.90755 0.91837 0.92805 0.94116 0.95184 0.97222 0.97451 0.98583 0.99417 1.00878 1.02401 1.04298 1.05862 1.06780 1.08320 1.09316 1.11110 1.12188 1.12912 1.14279 1.15388 1.16195 1.16736 1.19738 1.22373 1.25573 1.28143 1.29920 1.32949 1.35600 1.39345 1.46028 1.50076 1.58062 1.60901 1.74619 4.64711 4.70953 4.76298 6.27607 22.30872 22.46340 22.52295 22.54233 22.56992 22.59823 22.62586 22.63503 22.64146 22.66321 22.67257 22.76952 31.46703 31.48023 41.45580 41.51200 41.54719 166.63588 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 35 36 37 P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.354184 -0.472055 -0.484988 -0.576226 -0.780283 -0.613249 0.218374 -0.342891 -0.326390 -0.698216 -0.175620 0.525229 -0.689157 -0.435189 -0.381897 -0.228662 -0.237878 -0.237990 0.215035 0.230080 0.252143 0.205705 0.229016 0.259800 0.204277 0.239158 0.351433 0.268473 0.288332 0.202329 0.261980 0.223794 0.230631 0.232023 0.228306 0.228243 0.232143 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 P O O O N N C C C C C C C C C C C C 1.354184 -0.472055 -0.484988 -0.576226 -0.428849 -0.056443 0.218374 0.102224 0.131458 -0.005123 0.063538 0.525229 -0.001054 -0.204558 -0.149874 -0.000356 -0.009635 -0.005847 0.00000 1.23466868e+00 -2.42831696e+00 -2.38233643e-02 1.93603115e+02 -1.21578116e+01 1.83828829e+02 1.52800810e+01 7.37971086e+00 1.33860844e+02 -17.3068 -9.0617 -3.6405 -0.0021 -0.0016 -0.0014 8.3788 15.2027 27.2786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7799 14.0443 27.0419 55.8524 74.5193 111.3540 152.7775 159.8632 170.3277 210.8254 218.6656 239.0871 242.1926 248.4379 256.4799 277.9400 303.9643 338.8524 357.1628 387.8988 393.9320 402.3931 403.6543 421.4025 434.1143 454.3380 489.2282 496.3669 533.7164 557.5088 586.3158 616.2451 630.6389 673.7646 705.6847 760.2055 764.4520 771.5701 817.0375 854.2976 897.1339 915.0383 915.9949 922.3759 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