Gaussian 09 GINC-KIMIK2026 CBGUSER 000266023 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12590.inp" -scrdir="/scratch/" chk=000266023.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 000266023 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 14 14 12 12 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 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 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 2 2 0 0 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 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 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 5 11 22 12 14 5 6 9 6 7 10 8 13 8 14 15 11 16 12 20 21 17 23 24 25 26 27 28 29 30 31 18 32 19 33 19 34 35 1.4164 1.4089 1.0 1.4699 1.2893 1.434 1.406 1.4539 1.4035 1.4218 1.5069 1.4091 1.4936 1.3985 1.484 1.4926 1.4391 1.3974 1.5398 1.1121 1.1088 1.4028 1.1143 1.1154 1.0996 1.0997 1.1021 1.1029 1.099 1.0997 1.1014 1.3926 1.0927 1.3914 1.0842 1.4098 1.0877 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 5 5 6 6 6 7 1 1 3 3 3 4 4 4 8 5 5 7 3 3 11 4 4 4 12 12 20 1 1 9 2 2 2 10 10 23 6 6 6 25 25 26 2 2 7 8 8 8 29 29 30 9 9 18 11 11 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 14 6 9 9 7 10 10 3 8 8 4 13 13 8 14 14 7 15 15 11 16 16 12 20 21 20 21 21 9 17 17 10 23 24 23 24 24 25 26 27 26 27 27 7 28 28 29 30 31 30 31 31 18 32 32 19 33 33 19 34 34 18 35 35 108.2781 125.4591 126.2608 119.3264 119.7683 106.6459 133.5858 121.2716 120.3278 118.3624 109.1271 128.3595 122.5131 118.0707 120.7786 121.1489 121.9109 117.354 120.731 116.4589 119.7645 123.7761 107.1798 133.9652 118.855 113.718 108.0032 110.8274 109.5904 108.6297 105.7676 108.7691 129.1985 122.0324 114.9469 106.8716 107.9462 109.9519 110.4443 106.2664 111.5107 111.0173 112.6187 107.7577 106.7749 106.882 125.4887 118.1193 116.3899 111.475 111.1574 112.6331 108.1559 106.5385 106.5958 119.2009 119.5924 121.2066 117.2357 121.3076 121.4568 121.1145 119.8063 119.0792 121.5615 119.4684 118.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 5 5 22 22 14 14 14 12 12 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 1 1 3 3 3 3 3 4 4 4 4 4 14 14 4 4 8 8 5 5 5 7 7 7 3 3 16 16 3 3 11 11 4 4 4 20 20 20 21 21 21 1 1 9 9 9 9 32 32 11 11 33 33 16 16 34 34 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 11 11 11 11 12 12 12 14 14 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 8 3 8 9 17 9 17 10 23 24 7 28 1 8 1 8 4 13 4 13 11 16 11 16 3 13 3 13 8 14 8 14 12 20 21 12 20 21 7 15 7 15 25 26 27 25 26 27 5 15 5 15 2 28 2 28 29 30 31 29 30 31 1 17 1 17 18 32 18 32 2 23 24 2 23 24 2 23 24 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -0.0267 -179.8368 -179.5397 0.6503 0.0551 -179.9712 179.5632 -0.4631 -25.7107 -148.0107 98.0417 -0.2753 -179.7285 179.9969 -0.1797 -0.0117 179.8117 -0.506 179.0105 179.5054 -0.9781 0.0446 179.9714 -179.9657 -0.0389 0.9302 -178.5844 178.6455 -0.8692 -0.6881 -179.9543 -178.447 2.2868 155.6623 -82.4767 32.9482 -26.5569 95.3041 -149.2709 -179.7783 -0.0403 0.4345 -179.8275 125.3036 -114.5231 5.2852 -55.1949 64.9784 -175.2133 -0.0087 -179.7352 179.2331 -0.4934 13.0457 -167.4927 -166.2296 13.232 55.9571 -64.7939 175.6563 -124.325 114.924 -4.6259 -0.0619 179.9621 179.9982 0.0222 -179.9406 0.0052 -0.0205 179.9254 38.228 158.852 -84.1894 -82.7486 37.8754 154.834 162.1413 -77.2347 39.7239 -179.976 0.027 -0.0053 179.9976 0.0029 -179.9975 -179.9421 0.0575 -0.013 179.9949 179.9841 -0.0081 0.0146 -179.9932 -179.985 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9733 LenP2D= 32076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00322 0.00661 0.00959 0.01260 0.01465 0.01513 0.01523 0.01589 0.01622 0.01665 0.01713 0.01772 0.01803 0.01873 0.01941 0.02038 0.02057 0.02088 0.02126 0.02135 0.02150 0.02516 0.03018 0.03844 0.04655 0.05567 0.06176 0.06900 0.07033 0.07253 0.07320 0.08986 0.09485 0.11617 0.12707 0.15060 0.15497 0.15926 0.15990 0.15999 0.16001 0.16005 0.16009 0.16027 0.16080 0.16099 0.16342 0.20373 0.21652 0.22080 0.22645 0.23682 0.23946 0.24289 0.24892 0.24957 0.24969 0.25194 0.26308 0.28203 0.28850 0.29753 0.31832 0.32055 0.32211 0.32360 0.32787 0.33157 0.33395 0.33484 0.33576 0.33721 0.33749 0.33828 0.33999 0.34172 0.34602 0.34686 0.34832 0.35058 0.35125 0.35505 0.37697 0.39669 0.40629 0.41597 0.41858 0.42420 0.42794 0.43232 0.44606 0.45242 0.46295 0.46771 0.47658 0.49218 0.51731 0.63221 RFO step: Lambda=-1.93973939D-08. 1 2 0.00054266 0.00000044 0.00000042 0.00000004 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 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 2.65801 2.64812 1.92133 2.81784 2.48117 2.70899 2.69597 2.76369 2.67532 2.73174 2.88786 2.66854 2.86898 2.69062 2.80347 2.87288 2.72635 2.68256 2.91745 2.10006 2.08570 2.66530 2.08638 2.10086 2.09245 2.07909 2.09061 2.07708 2.09430 2.09328 2.07853 2.66540 2.06588 2.66624 2.07035 2.68876 2.06985 2.07063 1.91088 2.18498 2.18727 2.01246 2.09182 1.86331 2.32805 2.11531 2.14517 2.02169 1.89603 2.22891 2.15823 2.05486 2.07902 2.14915 2.12389 2.05101 2.10804 2.02194 2.08132 2.17986 1.86399 2.35318 2.06600 1.94832 1.90769 1.94707 1.89804 1.89757 1.86260 1.89056 2.25384 2.13879 1.98499 1.88050 1.87604 1.92948 1.91897 1.86945 1.93966 1.96963 1.92956 1.88005 1.86797 1.87262 2.20666 2.01496 2.06156 1.94537 1.93403 1.97040 1.87331 1.87630 1.85946 2.08435 2.11108 2.08776 2.05294 2.12066 2.10958 2.11201 2.08797 2.08320 2.11227 2.08518 2.08573 -0.00156 -3.13733 3.12914 -0.00663 -0.00015 -3.13998 -3.13083 0.01252 -0.62083 -2.76600 1.50772 0.00925 -3.12889 -3.13626 -0.00021 0.00260 3.13866 -0.01902 3.10379 3.12616 -0.03421 -0.00265 3.13344 3.13569 -0.01141 0.02889 -3.09311 3.11990 -0.00211 -0.02014 3.09748 -3.11455 0.00307 2.62234 -1.56036 0.49534 -0.56733 1.53316 -2.69432 -3.13873 -0.00944 0.00950 3.13879 1.11384 -3.05522 -0.95789 -2.04760 0.06653 2.16386 0.00048 -3.12803 -3.11637 0.03831 0.32291 -2.82222 -2.84243 0.29563 1.29453 -0.79052 -2.87469 -1.86056 2.33757 0.25341 0.00175 -3.14146 -3.13541 0.00456 -3.13929 -0.00025 -0.00368 3.13536 0.89411 3.01220 -1.21049 -1.21203 0.90606 2.96655 3.04941 -1.11569 0.94481 3.13736 -0.00265 -0.00225 3.14092 0.00071 -3.14133 -3.13836 0.00279 -0.00089 -3.14098 3.13913 -0.00095 0.00167 -3.14143 -3.13948 0.00061 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00039 0.00037 0.00036 0.00038 0.00037 0.00035 -0.00005 -0.00004 0.00008 0.00009 0.00010 0.00000 -0.00007 -0.00018 0.00003 0.00001 0.00000 0.00014 0.00012 0.00010 0.00012 0.00009 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00011 0.00008 -0.00003 0.00000 -0.00004 0.00000 0.00005 0.00001 0.00008 0.00004 2.65800 2.64810 1.92133 2.81782 2.48118 2.70902 2.69599 2.76374 2.67531 2.73171 2.88784 2.66855 2.86901 2.69060 2.80346 2.87287 2.72636 2.68257 2.91746 2.10006 2.08569 2.66530 2.08638 2.10086 2.09245 2.07910 2.09055 2.07708 2.09430 2.09328 2.07854 2.66540 2.06588 2.66623 2.07035 2.68876 2.06985 2.07063 1.91089 2.18498 2.18726 2.01250 2.09177 1.86329 2.32812 2.11535 2.14516 2.02165 1.89604 2.22887 2.15827 2.05486 2.07918 2.14898 2.12387 2.05104 2.10803 2.02193 2.08132 2.17986 1.86398 2.35323 2.06596 1.94830 1.90766 1.94711 1.89796 1.89763 1.86263 1.89058 2.25379 2.13881 1.98499 1.88050 1.87604 1.92946 1.91902 1.86941 1.93969 1.96951 1.92960 1.88002 1.86804 1.87263 2.20665 2.01496 2.06157 1.94534 1.93405 1.97040 1.87332 1.87630 1.85946 2.08437 2.11114 2.08768 2.05294 2.12065 2.10959 2.11203 2.08796 2.08320 2.11225 2.08520 2.08574 -0.00158 -3.13740 3.12922 -0.00661 -0.00010 -3.13995 -3.13089 0.01246 -0.62068 -2.76582 1.50794 0.00916 -3.12883 -3.13617 -0.00006 0.00259 3.13870 -0.01918 3.10369 3.12615 -0.03417 -0.00261 3.13332 3.13560 -0.01166 0.02892 -3.09314 3.11993 -0.00213 -0.02002 3.09783 -3.11443 0.00342 2.62205 -1.56078 0.49496 -0.56762 1.53274 -2.69470 -3.13866 -0.00938 0.00949 3.13878 1.11576 -3.05339 -0.95609 -2.04562 0.06841 2.16571 0.00035 -3.12815 -3.11674 0.03794 0.32274 -2.82254 -2.84237 0.29554 1.29492 -0.79015 -2.87433 -1.86018 2.33794 0.25376 0.00170 -3.14151 -3.13533 0.00465 -3.13918 -0.00025 -0.00375 3.13518 0.89415 3.01222 -1.21049 -1.21189 0.90618 2.96666 3.04952 -1.11559 0.94488 3.13734 -0.00267 -0.00228 3.14089 0.00072 -3.14135 -3.13824 0.00287 -0.00092 -3.14098 3.13910 -0.00096 0.00172 -3.14142 -3.13940 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004012 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.101406e-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 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 5 11 22 12 14 5 6 9 6 7 10 8 13 8 14 15 11 16 12 20 21 17 23 24 25 26 27 28 29 30 31 18 32 19 33 19 34 35 1.4066 1.4013 1.0167 1.4911 1.313 1.4335 1.4266 1.4625 1.4157 1.4456 1.5282 1.4121 1.5182 1.4238 1.4835 1.5203 1.4427 1.4195 1.5439 1.1113 1.1037 1.4104 1.1041 1.1117 1.1073 1.1002 1.1063 1.0991 1.1083 1.1077 1.0999 1.4105 1.0932 1.4109 1.0956 1.4228 1.0953 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 5 5 11 12 5 5 6 6 6 7 1 1 3 3 3 4 4 4 8 5 5 7 3 3 11 4 4 4 12 12 20 1 1 9 2 2 2 10 10 23 6 6 6 25 25 26 2 2 7 8 8 8 29 29 30 9 9 18 11 11 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 14 6 9 9 7 10 10 3 8 8 4 13 13 8 14 14 7 15 15 11 16 16 12 20 21 20 21 21 9 17 17 10 23 24 23 24 24 25 26 27 26 27 27 7 28 28 29 30 31 30 31 31 18 32 32 19 33 33 19 34 34 18 35 35 109.4856 125.19 125.3212 115.3057 119.8526 106.7599 133.3873 121.1981 122.9093 115.8341 108.6345 127.7069 123.6578 117.7346 119.119 123.1371 121.6898 117.514 120.7818 115.8484 119.2508 124.8966 106.7985 134.8275 118.3733 111.6308 109.3029 111.5589 108.7496 108.7229 106.7189 108.3213 129.1353 122.5434 113.7317 107.745 107.4894 110.551 109.9488 107.1114 111.1346 112.8513 110.5556 107.7191 107.0269 107.2931 126.4323 115.4487 118.1187 111.4616 110.8116 112.8956 107.3327 107.5041 106.5393 119.4245 120.9557 119.6196 117.6246 121.5051 120.8702 121.0095 119.6317 119.3588 121.0242 119.4721 119.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 5 5 22 22 14 14 14 12 12 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 1 1 3 3 3 3 3 4 4 4 4 4 14 14 4 4 8 8 5 5 5 7 7 7 3 3 16 16 3 3 11 11 4 4 4 20 20 20 21 21 21 1 1 9 9 9 9 32 32 11 11 33 33 16 16 34 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 11 11 11 11 12 12 12 14 14 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 8 3 8 9 17 9 17 10 23 24 7 28 1 8 1 8 4 13 4 13 11 16 11 16 3 13 3 13 8 14 8 14 12 20 21 12 20 21 7 15 7 15 25 26 27 25 26 27 5 15 5 15 2 28 2 28 29 30 31 29 30 31 1 17 1 17 18 32 18 32 2 23 24 2 23 24 2 23 24 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -0.0894 -179.7557 179.2864 -0.3799 -0.0085 -179.9076 -179.3834 0.7175 -35.5712 -158.4803 86.3859 0.5301 -179.272 -179.6946 -0.0118 0.1492 179.832 -1.0899 177.8343 179.1159 -1.9599 -0.1519 179.5329 179.6617 -0.6536 1.6552 -177.2224 178.7569 -0.1207 -1.154 177.4726 -178.4507 0.1759 150.2487 -89.4019 28.3811 -32.5056 87.8438 -154.3732 -179.8358 -0.5407 0.544 179.8391 63.8183 -175.051 -54.8829 -117.3188 3.8118 123.98 0.0273 -179.2228 -178.5548 2.195 18.5013 -161.7014 -162.859 16.9383 74.1712 -45.2936 -164.7074 -106.6023 133.9329 14.5191 0.1002 -179.9926 -179.6456 0.2615 -179.8678 -0.0143 -0.2108 179.6427 51.2287 172.5864 -69.356 -69.4444 51.9133 169.9709 174.7181 -63.9242 54.1334 179.7576 -0.152 -0.1288 179.9616 0.0409 -179.9847 -179.8146 0.1598 -0.0511 -179.9649 179.8591 -0.0547 0.0957 -179.9905 -179.8787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 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2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.93854 0.76705 0.03116 0.15095 0.24532 1.17428 0.81411 0.74494 0.52786 0.91051 0.94398 0.80103 0.05578 0.16299 0.25825 1.17435 0.81410 0.74910 0.53198 0.92661 0.92543 0.77893 0.07887 0.07293 0.25402 1.17438 0.81413 0.75490 0.52621 0.94138 0.91569 0.76204 0.12105 -0.04530 0.24560 0.51027 0.25494 0.51241 0.27180 0.50098 0.19157 0.51130 0.26137 0.50779 0.26842 0.51162 0.25572 0.51055 0.25006 0.51798 0.25058 0.51996 0.26499 0.51182 0.25915 0.51041 0.25347 0.51246 0.25489 0.52129 0.26657 0.51999 0.23944 0.51959 0.25350 0.51880 0.25503 2.7524 0.6796 -0.0771 2.8361 -123.2179 -91.1453 -115.9182 8.2513 0.5331 -0.7128 -13.1241 18.9485 -5.8244 8.2513 0.5331 -0.7128 164.5333 29.3767 1.7698 10.4410 -20.1661 -4.4565 -11.1317 -0.2940 -0.5042 3.8863 -5859.8655 -1610.1803 -165.7176 143.7169 104.7594 -1.6022 2.8955 78.3116 7.3527 -1071.5110 -1003.3763 -319.0785 -14.0392 26.6502 7.5526 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 0 232.19529999999992 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217316 0.000000 2.306944 5.172582 0.000000 4.188422 2.963472 2.432992 0.000000 1.406557 4.891095 1.433534 2.799176 0.000000 3.651016 4.376007 1.426645 1.415720 2.475149 0.000000 3.755327 2.497663 2.828807 1.445576 2.403033 2.492821 0.000000 2.530250 3.746126 2.508591 2.505871 1.412129 2.926977 1.423812 0.000000 2.305687 6.632240 1.462480 3.861580 2.324430 2.653417 4.257810 3.686876 0.000000 5.715992 2.541639 3.866203 1.528188 4.323285 2.586603 2.519993 3.855884 5.224123 0.000000 1.401325 7.139097 2.332353 4.687871 2.292831 3.744696 4.655111 3.666069 1.442721 6.172764 0.000000 6.439985 1.491134 4.923749 2.541302 5.049136 3.827611 2.835622 4.227096 6.343142 1.543851 7.114902 0.000000 4.837917 5.380553 2.539335 2.580510 3.858669 1.518196 3.905389 4.444059 3.181244 3.075937 4.551903 4.491492 0.000000 5.046349 1.312976 4.310544 2.504392 3.782956 3.819058 1.483532 2.527866 5.740357 2.797489 6.070792 2.370891 5.082425 0.000000 3.022839 4.330917 3.879177 3.931336 2.530475 4.445679 2.610578 1.520260 4.826942 5.128414 4.394936 5.186759 5.961716 3.053284 0.000000 3.632513 7.727069 2.661033 4.819198 3.733152 3.443374 5.479248 5.065308 1.419547 5.988587 2.458261 7.236259 3.333302 6.954698 6.245378 0.000000 2.539264 8.541184 3.686324 6.081789 3.671216 5.062226 6.055507 5.001499 2.501988 7.549807 1.410414 8.514630 5.673922 7.453724 5.535045 2.876659 0.000000 4.182852 9.027991 3.874941 6.166186 4.686815 4.820056 6.695576 6.087217 2.443731 7.384708 2.798381 8.603933 4.725653 8.178784 7.083322 1.410467 2.466667 0.000000 3.762804 9.383852 4.270104 6.695491 4.662544 5.481173 6.936768 6.061079 2.840920 8.061544 2.413578 9.164546 5.723549 8.393414 6.784901 2.466097 1.410915 1.422828 0.000000 6.155654 2.866683 4.339752 2.166361 4.789554 3.096348 3.011354 4.306498 5.654936 1.111302 6.603303 2.172883 3.446828 3.131728 5.517875 6.378325 7.962758 7.762659 8.455524 0.000000 6.228585 3.469708 4.158547 2.189312 4.891017 2.761407 3.424535 4.657445 5.363912 1.103707 6.480466 2.166922 2.718021 3.831997 6.014169 5.899715 7.799139 7.307061 8.140268 1.777318 0.000000 1.016724 6.606010 3.286031 4.932960 2.158799 4.572401 4.249610 2.870493 3.286758 6.442820 2.155207 7.016807 5.824719 5.365335 2.820155 4.553703 2.891482 4.928020 4.261933 6.865904 7.042766 0.000000 7.508512 2.108545 5.908346 3.496164 6.109370 4.714055 3.877942 5.286291 7.307838 2.190693 8.147906 1.104063 5.151331 3.247091 6.200793 8.116301 9.545232 9.506721 10.142098 2.464108 2.536893 8.094311 0.000000 6.465323 2.110879 5.007326 2.871565 5.133211 3.997611 3.141459 4.384824 6.362808 2.188737 7.111649 1.111726 4.645192 2.840739 5.313355 7.231844 8.478105 8.566634 9.114562 3.092780 2.468071 7.034637 1.782463 0.000000 5.059191 6.030922 2.881839 3.292280 4.237925 2.177897 4.544130 4.960564 3.207515 3.804596 4.599334 5.057310 1.107278 5.755994 6.447067 3.093214 5.591711 4.406805 5.491256 4.359749 3.274460 6.056990 5.729049 4.979835 0.000000 5.775124 5.128455 3.473761 2.725732 4.664983 2.193785 4.164784 4.994170 4.264674 2.622185 5.607352 4.047360 1.100207 5.091618 6.503512 4.407668 6.762465 5.784113 6.816556 2.889882 2.002941 6.731072 4.507644 4.286715 1.782712 0.000000 4.961850 6.150453 2.811690 3.322091 4.166256 2.169859 4.537853 4.913648 3.104225 3.868990 4.487864 5.366412 1.106304 5.756765 6.393374 2.995588 5.471676 4.302910 5.374255 3.980630 3.600838 5.955647 5.984805 5.644047 1.779713 1.777074 0.000000 5.237051 2.042614 4.949362 3.474051 4.148022 4.688374 2.223961 2.760693 6.306431 3.864214 6.414640 3.368561 6.032571 1.099143 2.713744 7.605166 7.740712 8.743516 8.802155 4.063821 4.918847 5.356407 4.126077 3.808310 6.719988 6.110804 6.626097 0.000000 3.204602 4.951852 4.298751 4.518980 2.954787 4.951532 3.259620 2.184562 5.115664 5.707684 4.555103 5.884628 6.430606 3.652074 1.108257 6.514125 5.585303 7.261979 6.868490 5.910725 6.641958 2.851265 6.844496 6.164374 7.013871 6.993523 6.698198 3.154442 0.000000 2.829497 5.164305 4.144825 4.603604 2.752312 4.923401 3.399685 2.175976 4.858374 5.882154 4.197517 5.924125 6.409281 3.949602 1.107715 6.255349 5.180213 6.942384 6.489784 6.393845 6.668057 2.397801 6.975569 5.874120 6.732587 7.054596 6.859298 3.661827 1.785144 0.000000 4.088025 3.827751 4.689847 4.213990 3.451544 5.009104 2.780685 2.195930 5.771414 5.161264 5.442982 4.900690 6.515542 2.662918 1.099912 7.178099 6.605455 8.086175 7.841129 5.555035 6.106466 3.886267 5.842171 5.016292 7.022625 6.913234 7.050168 2.057336 1.780820 1.769329 0.000000 4.497891 7.708330 3.014531 4.752298 4.316239 3.337607 5.667899 5.522255 2.192424 5.697892 3.462055 7.029353 2.751720 7.095272 6.842178 1.093216 3.969639 2.169958 3.451221 6.058253 5.433401 5.470378 7.811501 7.038572 2.398833 3.733406 2.334439 7.860504 7.165154 6.957147 7.694772 0.000000 2.871461 9.077072 4.520550 6.827177 4.204241 5.936503 6.601939 5.399199 3.497991 8.332760 2.191929 9.195588 6.677554 7.917723 5.642254 3.972235 1.095580 3.462459 2.185688 8.743534 8.667011 2.831301 10.252739 9.149955 6.625094 7.753686 6.503048 8.069024 5.594953 5.150957 6.709459 5.065178 0.000000 5.277282 9.897126 4.808223 6.981637 5.730241 5.590243 7.636040 7.117114 3.436407 8.091174 3.893566 9.365323 5.234821 9.115675 8.159382 2.171821 3.449897 1.095316 2.179977 8.443747 7.897660 6.018171 10.214288 9.318043 4.813545 6.223234 4.723103 9.731075 8.340570 8.028320 9.150423 2.492328 4.356260 0.000000 4.688694 10.461847 5.363772 7.790708 5.694950 6.573431 8.004774 7.077295 3.936488 9.155524 3.411230 10.256576 6.761500 9.451570 7.700424 3.450763 2.170841 2.181892 1.095731 9.540765 9.218228 5.045968 11.236133 10.189978 6.482739 7.847169 6.365360 9.822831 7.732254 7.332618 8.767178 4.343500 2.512187 2.499463 0.000000 0.8533490 0.2479342 0.1940665 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9711 LenP2D= 31958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.602455694670 -765.689286739310 -0.086831044640 -765.821828941153 -0.132542201843 -765.294228917560 0.527600023594 -765.826276042774 -0.532047125214 -765.889039063303 -0.062763020529 -765.889258454584 -0.000219391281 -765.889296159284 -0.000037704700 -765.889301367841 -0.000005208557 -765.889394029826 -0.000092661984 -765.889394017662 0.000000012164 -765.889394274085 -0.000000256423 -765.889394396726 -0.000000122641 -765.889394409198 -0.000000012472 -765.889394410390 -0.000000001192 -765.889394410430 -0.000000000040 -765.889394410475 -0.000000000045 -765.889394410 17 7.626277700363e+02 -4.459202282926e+03 1.590624336108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08288342e+00 2.67392806e-01 -3.03273809e-02 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 7 7 6 6 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 -0.005075904 -0.026384342 -0.000131281 -0.025832519 -0.001030168 0.003423877 0.006337254 0.012307493 0.000010006 0.001264088 -0.004692117 0.003407645 0.004048637 0.001734638 -0.000143582 -0.000267958 0.001428686 0.000951728 -0.015450550 -0.002915865 0.001429619 0.013770265 0.003815990 -0.001736849 -0.007943974 0.011615638 0.000022802 -0.003599016 -0.010407696 -0.002933270 -0.007369188 0.005412951 -0.000037663 -0.003919902 -0.006325514 0.000302918 0.006962439 -0.011236564 0.000553257 0.019323512 0.008643325 -0.005027530 -0.006511461 0.010944230 -0.000035983 -0.002423786 -0.011745806 -0.000050758 -0.008140332 0.007554756 0.000090164 0.009204160 -0.006506823 -0.000031937 0.013350995 -0.003336602 -0.000040140 -0.001514754 -0.000392066 0.000303954 -0.000722800 0.001328483 -0.001987096 0.001578156 0.015132135 0.000183842 0.004069381 0.001868265 0.003445783 -0.000042882 0.002204752 -0.002749239 -0.002590844 -0.003397524 0.002040146 -0.002788343 -0.003696884 -0.002980915 -0.006857393 0.000505617 -0.000026086 -0.005184164 -0.004628499 0.001287570 0.003614327 0.003216320 -0.003370395 0.002483862 0.003533259 0.003726672 0.002767353 0.001835309 0.000491400 0.006780929 -0.000032543 -0.000345746 0.003252972 0.006922326 0.000029439 0.003399421 -0.004023595 -0.000053116 0.004028019 0.000748436 -0.000019238 0.026384342 0.006641370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.899841593395 -765.899910290580 -0.000068697185 -765.899881408539 0.000028882041 -765.899880862673 0.000000545866 -765.899881816583 -0.000000953910 -765.899881891233 -0.000000074650 -765.899881925801 -0.000000034568 -765.899881926136 -0.000000000336 -765.899881926315 -0.000000000178 -765.899881926342 -0.000000000027 -765.899881926306 0.000000000035 -765.899881926 11 7.619671082721e+02 -4.438111985674e+03 1.580458360922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 V V -14.043502 -13.984118 -9.947418 -9.942133 -9.927834 -9.921834 -9.915810 -9.913327 -9.912594 -9.912215 -9.910087 -9.910049 -9.909570 -9.907917 -9.906979 -9.904982 -9.901137 -9.898405 -9.892767 -0.902582 -0.838731 -0.777345 -0.769891 -0.728599 -0.711247 -0.678581 -0.672645 -0.661880 -0.656299 -0.599939 -0.593046 -0.569592 -0.556300 -0.534848 -0.514862 -0.492149 -0.480764 -0.446543 -0.440169 -0.435675 -0.412668 -0.400336 -0.396439 -0.391995 -0.390763 -0.385566 -0.376207 -0.372945 -0.365505 -0.364205 -0.353153 -0.337687 -0.333088 -0.329246 -0.327589 -0.313274 -0.310643 -0.296973 -0.293626 -0.287554 -0.265648 -0.235121 -0.221264 -0.190334 -0.186894 -0.179987 -0.076859 -0.034574 -0.032477 -0.005680 0.025627 0.043289 0.077872 0.093257 0.095495 0.099891 0.104925 0.114441 0.118713 0.123586 0.124372 0.133114 0.133462 0.138257 0.142859 0.152031 0.158188 0.164541 0.167162 0.174777 0.183342 0.187942 0.196322 0.200347 0.212084 0.213159 0.217149 0.221828 0.230650 0.233365 0.237493 0.249870 0.260287 0.265178 0.271427 0.273179 0.279071 0.281420 0.285718 0.297183 0.308822 0.310831 0.319954 0.328561 0.332832 0.336091 0.340262 0.353071 0.359028 0.361468 0.368633 0.372472 0.377083 0.382390 0.387665 0.390343 0.398249 0.401813 0.404852 0.411977 0.417170 0.423827 0.434149 0.437224 0.442150 0.447197 0.456866 0.473924 0.484212 0.487993 0.493791 0.513455 0.529199 0.532315 0.542382 0.556732 0.564714 0.579593 0.603208 0.607275 0.618015 0.622932 0.630586 0.641819 0.647440 0.657890 0.678513 0.691238 0.705046 0.721625 0.741102 0.781877 0.810383 0.843260 0.851169 0.865096 0.880772 0.901294 0.909245 0.926669 0.936379 0.945392 0.952507 0.968461 0.975424 1.004407 1.009487 1.022938 1.054321 1.075505 1.084138 1.097894 1.105301 1.107349 1.128964 1.145872 1.163600 1.172014 1.187685 1.195891 1.220075 1.239791 1.244523 1.255858 1.294572 1.311131 1.315606 1.326201 1.369857 1.408126 1.473226 1.506298 1.526489 22.291897 22.459497 22.554894 22.566652 22.576317 22.595004 22.599421 22.624133 22.638875 22.642450 22.668388 22.681090 22.702189 22.746051 22.786752 22.799665 22.870211 31.523492 31.544251 22.044791 22.047149 15.953714 15.952272 15.953476 15.954293 15.954582 15.957601 15.952520 15.953478 15.954271 15.954933 15.951729 15.956452 15.954731 15.955779 15.955879 15.956310 15.955365 1.801098 1.798776 1.571864 1.561016 1.494728 1.613550 1.572854 1.598334 1.647955 1.487067 1.536298 1.442276 1.557723 1.559498 1.529526 1.534218 1.402409 1.387500 1.280634 1.322750 1.380742 1.049190 1.372233 1.179658 1.370195 1.260072 1.296089 0.948264 1.191540 1.061105 1.345521 1.364947 1.237873 1.337514 1.221200 1.355062 1.416254 1.067069 1.484360 1.230769 1.515589 1.217266 1.237538 1.206943 1.377968 1.792573 1.446623 1.544585 1.517917 1.483088 1.623452 1.638982 1.291228 1.187791 1.225070 1.463298 1.251709 1.099428 1.444226 1.259754 1.332635 1.306258 1.175718 1.173066 1.168371 1.045064 1.275154 1.229299 1.157715 1.407950 1.200681 1.563165 1.299616 1.217490 1.336912 1.488027 1.539677 1.416700 1.317354 1.547757 1.375883 1.477995 1.341443 1.344019 1.703264 1.444325 1.216281 1.387518 1.513738 1.499776 1.946497 1.395173 1.361751 2.216234 1.802340 1.703604 1.415242 1.669492 1.770709 1.584840 1.773088 1.972234 1.998358 1.605614 2.214962 2.147341 1.853063 1.889288 1.613927 1.826729 1.810717 2.435387 1.902380 1.891298 2.018496 2.070317 2.027136 2.275951 1.874362 1.895401 2.024843 2.306308 1.906254 1.968891 2.024609 2.187035 1.989067 2.075513 1.909807 2.095012 2.687569 2.720034 2.445256 2.451859 2.320929 2.670323 2.331851 2.148221 2.476581 2.669170 2.162178 2.871815 2.406711 2.385318 2.765986 2.382451 2.613313 2.652749 2.668136 2.922484 2.996531 2.873698 2.836671 2.842966 2.864166 2.882896 2.821076 2.770260 2.705686 2.687849 2.592212 2.750030 2.673193 2.623863 2.786222 2.644846 2.598768 3.014670 2.744376 2.814723 3.071815 2.808143 2.951589 3.089116 2.707075 2.992888 2.883891 2.806587 2.978943 2.839262 2.803495 2.929057 3.920294 3.760927 57.412448 57.410146 57.411452 57.411566 57.407070 57.407061 57.406389 57.393879 57.408615 57.392290 57.387109 57.395854 57.405860 57.393740 57.403454 57.386189 57.390741 80.071320 80.067388 7.619671082721D+02 PT7558.300S Sun Mar 4 12:52:18 2018 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 N N C C 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 -0.478303 0.044134 -0.027126 0.241457 -0.006643 0.202199 0.150178 0.214352 0.189361 -0.545427 0.204590 -0.513489 -0.843973 -0.477061 -0.839938 -0.335516 -0.393719 -0.306309 -0.210071 0.234797 0.215796 0.307455 0.227321 0.223790 0.232668 0.239390 0.231440 0.215047 0.229031 0.236122 0.232655 0.212141 0.240568 0.226919 0.226167 0.00000 -9.92183 -9.91581 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15908 0.83116 0.81872 0.74619 0.96573 0.99105 1.17563 0.14187 0.17533 0.47532 1.15990 0.83020 0.89630 0.76121 1.12706 0.91861 0.82346 0.24772 -0.01254 0.22438 1.17426 0.81375 0.74472 0.47626 0.90906 0.90773 0.81676 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1.17437 0.81400 0.75035 0.56186 0.91920 0.93697 0.75902 0.01217 0.17012 0.25138 1.17431 0.81414 0.74363 0.54213 0.90303 0.93504 0.79898 0.05330 0.15750 0.26237 1.17438 0.81413 0.74933 0.53813 0.91885 0.91837 0.77479 0.06844 0.06879 0.25922 1.17442 0.81415 0.75490 0.53753 0.93505 0.90791 0.75640 0.12141 -0.03843 0.24904 0.50908 0.26135 0.51380 0.27463 0.49345 0.19478 0.51568 0.25406 0.50863 0.27333 0.50813 0.25539 0.51384 0.25163 0.50873 0.25202 0.51962 0.25054 0.50679 0.25288 0.50962 0.26968 0.51094 0.24638 0.51856 0.24059 0.51504 0.25162 0.51607 0.26126 0.51596 0.26040 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 N N C C 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 -0.480081 0.023683 0.058650 0.205068 0.011369 0.174124 0.183106 0.168345 0.155841 -0.562510 0.201692 -0.504170 -0.854578 -0.479624 -0.835751 -0.349435 -0.384418 -0.284438 -0.212386 0.229576 0.211568 0.311762 0.230267 0.218042 0.236479 0.234532 0.239255 0.229832 0.240333 0.220697 0.242686 0.240849 0.233337 0.222665 0.223635 0.00000 1.17794623e+00 3.22633467e-01 -4.10223475e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9940 0.8201 -0.0104 3.1043 -124.3022 -90.8003 -116.4197 7.6303 0.1328 -0.7495 -13.7948 19.7071 -5.9123 7.6303 0.1328 -0.7495 175.4078 31.1683 0.7907 11.7336 -19.4074 1.3371 -9.4816 1.7856 -1.0623 4.2846 -5988.5571 -1616.8451 -171.0665 152.4604 44.2321 4.1333 -2.1886 30.2361 -0.0576 -1085.0875 -1022.6344 -326.9471 -14.0315 16.3732 3.1275 0 -765.8998819 4.911E-9 7.898E-6 -10.2560738,14.651736,-4.3956622,5.672934,0.0987501,-0.5572708 C01 [X(C17H16N2)] 1.1779462 0.3226335 -0.0041022 @ 0.000002045 0.000002408 0.000000018 -0.000018931 -0.000020703 0.000008009 0.000000691 -0.000004237 0.000012018 0.000019286 0.000000915 0.000006118 -0.000001252 0.000006034 0.000003287 -0.000011108 0.000011616 0.000000304 -0.000017830 -0.000020109 -0.000021546 -0.000007257 0.000002336 -0.000000081 0.000003605 -0.000001556 -0.000014038 0.000005443 -0.000011949 0.000002148 0.000001184 0.000002867 0.000002554 0.000005575 0.000012722 -0.000006978 0.000005059 -0.000023038 0.000002383 0.000032666 0.000016222 0.000005402 0.000001823 0.000003380 -0.000003152 -0.000002631 0.000006048 -0.000001019 -0.000002433 0.000001587 0.000000087 0.000000765 0.000003458 0.000000522 0.000000185 0.000002652 -0.000001399 0.000000551 0.000004114 0.000000163 0.000002867 -0.000000507 -0.000000069 0.000000392 -0.000001572 -0.000000463 -0.000000053 -0.000004767 0.000002511 -0.000001658 -0.000001005 0.000005586 -0.000013871 0.000003708 -0.000002198 -0.000002553 0.000005107 -0.000001143 -0.000001108 0.000004250 0.000007547 -0.000002623 -0.000002573 0.000000161 -0.000008703 -0.000005242 -0.000003210 -0.000000230 -0.000000038 -0.000007225 -0.000003626 -0.000001373 0.000007034 0.000014291 0.000001269 -0.000000313 -0.000000830 0.000001510 -0.000002054 0.000000972 0.000003348 0.000000514 -0.000000703 0.000003119 -0.000001478 232.19529999999992 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266023 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13739.inp" -scrdir="/scratch/" chk=000266023-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 000266023 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 14 14 12 12 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 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 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 2 2 0 0 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 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| 0.000038 0.000012 0.179854 0.029290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.259008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.7866366729 222 520 222 66 66 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 35 35 35 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 0 232.19529999999992 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217316 0.000000 2.306944 5.172581 0.000000 4.188422 2.963471 2.432992 0.000000 1.406558 4.891095 1.433534 2.799176 0.000000 3.651016 4.376007 1.426645 1.415721 2.475148 0.000000 3.755327 2.497663 2.828807 1.445576 2.403033 2.492822 0.000000 2.530250 3.746126 2.508590 2.505870 1.412129 2.926977 1.423812 0.000000 2.305687 6.632240 1.462480 3.861580 2.324431 2.653417 4.257810 3.686876 0.000000 5.715993 2.541639 3.866203 1.528188 4.323285 2.586603 2.519993 3.855884 5.224124 0.000000 1.401325 7.139098 2.332354 4.687871 2.292831 3.744696 4.655112 3.666068 1.442722 6.172764 0.000000 6.439986 1.491134 4.923749 2.541302 5.049136 3.827612 2.835622 4.227096 6.343142 1.543851 7.114902 0.000000 4.837917 5.380552 2.539336 2.580511 3.858670 1.518196 3.905389 4.444059 3.181244 3.075938 4.551904 4.491492 0.000000 5.046349 1.312976 4.310543 2.504392 3.782956 3.819058 1.483532 2.527866 5.740358 2.797489 6.070793 2.370891 5.082425 0.000000 3.022839 4.330917 3.879177 3.931336 2.530475 4.445680 2.610578 1.520261 4.826943 5.128414 4.394936 5.186759 5.961716 3.053284 0.000000 3.632513 7.727069 2.661033 4.819198 3.733151 3.443373 5.479247 5.065307 1.419546 5.988587 2.458261 7.236259 3.333302 6.954697 6.245378 0.000000 2.539264 8.541185 3.686325 6.081789 3.671217 5.062226 6.055508 5.001499 2.501988 7.549808 1.410414 8.514630 5.673923 7.453725 5.535045 2.876659 0.000000 4.182851 9.027991 3.874942 6.166186 4.686815 4.820056 6.695577 6.087217 2.443731 7.384708 2.798381 8.603933 4.725653 8.178784 7.083322 1.410467 2.466666 0.000000 3.762804 9.383851 4.270104 6.695491 4.662543 5.481172 6.936768 6.061078 2.840920 8.061544 2.413577 9.164546 5.723549 8.393414 6.784900 2.466097 1.410914 1.422828 0.000000 6.155654 2.866682 4.339752 2.166361 4.789554 3.096348 3.011355 4.306498 5.654936 1.111301 6.603304 2.172883 3.446828 3.131728 5.517876 6.378325 7.962758 7.762659 8.455524 0.000000 6.228585 3.469708 4.158547 2.189312 4.891016 2.761407 3.424535 4.657444 5.363912 1.103707 6.480466 2.166923 2.718021 3.831998 6.014169 5.899714 7.799139 7.307061 8.140267 1.777319 0.000000 1.016724 6.606010 3.286030 4.932959 2.158798 4.572401 4.249609 2.870493 3.286758 6.442820 2.155207 7.016807 5.824719 5.365335 2.820155 4.553702 2.891483 4.928020 4.261933 6.865903 7.042765 0.000000 7.508513 2.108545 5.908346 3.496164 6.109370 4.714056 3.877942 5.286291 7.307838 2.190693 8.147907 1.104063 5.151331 3.247091 6.200793 8.116301 9.545233 9.506722 10.142098 2.464107 2.536894 8.094310 0.000000 6.465323 2.110878 5.007326 2.871565 5.133211 3.997611 3.141459 4.384824 6.362808 2.188737 7.111649 1.111726 4.645192 2.840739 5.313355 7.231843 8.478105 8.566634 9.114561 3.092780 2.468071 7.034637 1.782463 0.000000 5.059190 6.030922 2.881839 3.292280 4.237925 2.177897 4.544131 4.960564 3.207515 3.804596 4.599334 5.057310 1.107278 5.755994 6.447067 3.093214 5.591711 4.406805 5.491255 4.359749 3.274460 6.056990 5.729050 4.979835 0.000000 5.775124 5.128454 3.473761 2.725732 4.664982 2.193784 4.164784 4.994169 4.264674 2.622186 5.607352 4.047361 1.100206 5.091618 6.503512 4.407667 6.762465 5.784112 6.816556 2.889882 2.002941 6.731071 4.507645 4.286715 1.782712 0.000000 4.961850 6.150452 2.811690 3.322091 4.166255 2.169858 4.537853 4.913647 3.104224 3.868989 4.487864 5.366412 1.106304 5.756765 6.393374 2.995588 5.471676 4.302911 5.374254 3.980630 3.600837 5.955646 5.984805 5.644046 1.779713 1.777074 0.000000 5.237051 2.042614 4.949361 3.474050 4.148021 4.688374 2.223960 2.760693 6.306431 3.864213 6.414640 3.368561 6.032571 1.099143 2.713744 7.605166 7.740712 8.743516 8.802154 4.063820 4.918847 5.356406 4.126077 3.808310 6.719988 6.110803 6.626096 0.000000 3.204602 4.951853 4.298750 4.518979 2.954786 4.951533 3.259620 2.184563 5.115664 5.707684 4.555102 5.884628 6.430606 3.652074 1.108257 6.514124 5.585303 7.261978 6.868489 5.910725 6.641958 2.851264 6.844496 6.164374 7.013871 6.993523 6.698197 3.154442 0.000000 2.829497 5.164305 4.144824 4.603603 2.752313 4.923401 3.399684 2.175976 4.858375 5.882154 4.197518 5.924124 6.409281 3.949601 1.107714 6.255348 5.180214 6.942384 6.489784 6.393845 6.668057 2.397801 6.975569 5.874120 6.732587 7.054596 6.859297 3.661826 1.785143 0.000000 4.088025 3.827751 4.689847 4.213990 3.451545 5.009104 2.780685 2.195931 5.771415 5.161264 5.442983 4.900690 6.515543 2.662918 1.099912 7.178099 6.605456 8.086176 7.841129 5.555035 6.106466 3.886267 5.842170 5.016292 7.022626 6.913234 7.050168 2.057335 1.780820 1.769329 0.000000 4.497891 7.708330 3.014532 4.752299 4.316239 3.337606 5.667899 5.522255 2.192424 5.697893 3.462055 7.029353 2.751720 7.095272 6.842179 1.093217 3.969639 2.169958 3.451221 6.058253 5.433401 5.470378 7.811501 7.038572 2.398832 3.733406 2.334440 7.860504 7.165154 6.957147 7.694773 0.000000 2.871461 9.077073 4.520551 6.827177 4.204242 5.936503 6.601939 5.399199 3.497991 8.332761 2.191929 9.195588 6.677555 7.917723 5.642254 3.972235 1.095580 3.462459 2.185688 8.743534 8.667011 2.831302 10.252739 9.149955 6.625094 7.753686 6.503049 8.069024 5.594953 5.150958 6.709460 5.065178 0.000000 5.277281 9.897126 4.808224 6.981637 5.730241 5.590242 7.636040 7.117114 3.436407 8.091174 3.893565 9.365323 5.234821 9.115675 8.159382 2.171821 3.449897 1.095316 2.179978 8.443747 7.897660 6.018171 10.214288 9.318043 4.813544 6.223233 4.723103 9.731074 8.340569 8.028320 9.150424 2.492328 4.356260 0.000000 4.688693 10.461847 5.363772 7.790708 5.694950 6.573430 8.004774 7.077294 3.936488 9.155524 3.411230 10.256576 6.761501 9.451570 7.700423 3.450764 2.170841 2.181893 1.095731 9.540765 9.218228 5.045968 11.236134 10.189978 6.482739 7.847169 6.365360 9.822831 7.732254 7.332619 8.767179 4.343500 2.512187 2.499463 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:13,15,18,19,16,17,10,12,14,6,8,4,9,7,11,3,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s3;s4;s1s9;s2s10;s6;s2s7;s8;s9;s11;s16;s17s18;s10;s10;s1;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8533490 0.2479342 0.1940665 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= 10731 NPrTT= 55062 LenC2= 9711 LenP2D= 31958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.632805688702 -765.715369606563 -0.082563917860 -765.834063988613 -0.118694382051 -765.286336915397 0.547727073216 -765.832480621143 -0.546143705746 -765.899738230913 -0.067257609770 -765.899872887952 -0.000134657038 -765.899910934798 -0.000038046847 -765.899916418518 -0.000005483720 -765.899876810805 0.000039607713 -765.899876936840 -0.000000126034 -765.899877030890 -0.000000094051 -765.899877219171 -0.000000188281 -765.899877235885 -0.000000016713 -765.899877236657 -0.000000000773 -765.899877236726 -0.000000000069 -765.899877236738 -0.000000000012 -765.899877236784 -0.000000000045 -765.899877237 18 7.619671511503e+02 -4.438112081097e+03 1.580458416037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.06D+03 2.51D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.18D+02 2.32D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.08D-01 7.44D-02. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.51D-04 2.01D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.56D-08 2.33D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.32D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.31D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.660 -0.560 208.224 0.611 -1.931 94.313 680.740 2.415 437.240 1.322 -5.657 156.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2921.800S Sun Mar 4 13:04:38 2018 -14.04350 -13.98412 -9.94742 -9.94213 -9.92783 -9.92183 -9.91581 -9.91333 -9.91259 -9.91221 -9.91008 -9.91005 -9.90957 -9.90792 -9.90698 -9.90498 -9.90114 -9.89840 -9.89277 -0.90258 -0.83873 -0.77734 -0.76989 -0.72860 -0.71125 -0.67858 -0.67264 -0.66188 -0.65630 -0.59994 -0.59305 -0.56959 -0.55630 -0.53485 -0.51486 -0.49215 -0.48076 -0.44654 -0.44017 -0.43567 -0.41267 -0.40034 -0.39644 -0.39199 -0.39076 -0.38557 -0.37621 -0.37294 -0.36550 -0.36421 -0.35315 -0.33769 -0.33309 -0.32925 -0.32759 -0.31327 -0.31064 -0.29697 -0.29363 -0.28755 -0.26565 -0.23512 -0.22126 -0.19033 -0.18689 -0.17999 -0.07686 -0.03457 -0.03248 -0.00568 0.02563 0.04329 0.07787 0.09326 0.09550 0.09989 0.10493 0.11444 0.11872 0.12359 0.12437 0.13312 0.13346 0.13826 0.14286 0.15203 0.15819 0.16454 0.16716 0.17478 0.18334 0.18794 0.19632 0.20035 0.21209 0.21316 0.21715 0.22183 0.23065 0.23337 0.23749 0.24987 0.26029 0.26518 0.27143 0.27319 0.27908 0.28142 0.28572 0.29718 0.30884 0.31083 0.31996 0.32856 0.33283 0.33610 0.34026 0.35307 0.35903 0.36147 0.36864 0.37247 0.37709 0.38239 0.38766 0.39034 0.39825 0.40181 0.40485 0.41199 0.41717 0.42383 0.43416 0.43723 0.44215 0.44720 0.45686 0.47393 0.48421 0.48800 0.49379 0.51345 0.52920 0.53231 0.54238 0.55674 0.56472 0.57959 0.60321 0.60727 0.61801 0.62293 0.63059 0.64182 0.64744 0.65789 0.67851 0.69124 0.70505 0.72162 0.74110 0.78187 0.81039 0.84326 0.85117 0.86509 0.88077 0.90130 0.90925 0.92667 0.93638 0.94540 0.95251 0.96846 0.97542 1.00442 1.00949 1.02294 1.05433 1.07551 1.08415 1.09790 1.10530 1.10735 1.12896 1.14588 1.16360 1.17202 1.18768 1.19589 1.22008 1.23979 1.24452 1.25586 1.29457 1.31113 1.31561 1.32620 1.36986 1.40813 1.47322 1.50630 1.52649 22.29190 22.45950 22.55489 22.56665 22.57632 22.59500 22.59942 22.62413 22.63888 22.64245 22.66839 22.68109 22.70219 22.74605 22.78675 22.79967 22.87021 31.52349 31.54425 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 N N C C 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 -0.480075 0.023687 0.058672 0.205096 0.011345 0.174103 0.183083 0.168329 0.155866 -0.562466 0.201696 -0.504223 -0.854568 -0.479613 -0.835727 -0.349423 -0.384429 -0.284442 -0.212391 0.229562 0.211561 0.311764 0.230275 0.218054 0.236477 0.234532 0.239248 0.229831 0.240329 0.220692 0.242680 0.240841 0.233336 0.222664 0.223634 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 19 N N C C C C C C C C C C C C C C C C C -0.168311 0.023687 0.058672 0.205096 0.011345 0.174103 0.183083 0.168329 0.155866 -0.121343 0.201696 -0.055895 -0.144311 -0.249782 -0.132025 -0.108582 -0.151093 -0.061778 0.011243 0.00000 1.18159121e+00 3.08757821e-01 1.24304746e-02 3.43660207e+02 -5.60371293e-01 2.08224182e+02 6.10958619e-01 -1.93116968e+00 9.43133132e+01 -10.1124 -2.1029 0.0001 0.0003 0.0007 8.4134 30.8037 55.1255 84.6143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6760 55.1173 84.6012 109.6886 117.8982 139.7138 159.4980 185.5300 239.3440 277.4320 287.1938 297.8067 323.5747 338.0106 366.3341 380.7219 432.0425 458.5247 470.6410 482.6390 494.0670 528.3116 560.6504 581.5167 590.0952 609.9401 637.4851 666.9775 672.5859 729.8683 751.4873 759.9471 773.0692 802.5835 827.5639 854.0019 856.0266 888.6516 916.5051 933.5007 936.0652 974.0824 1001.9000 1019.4302 1021.3069 1036.0924 1038.0545 1045.9667 1058.8894 1064.3471 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