Gaussian 09 GINC-KIMIK2068 CBGUSER 000185076 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32205.inp" -scrdir="/scratch/" chk=000185076.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185076 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 6 8 23 7 8 22 8 10 11 16 13 17 9 12 10 18 19 11 15 20 21 13 14 24 14 25 26 27 28 17 29 30 1.438 1.4164 1.0293 1.5034 1.4677 1.0218 1.3145 1.4854 1.3949 1.3259 1.3912 1.3261 1.3947 1.4344 1.5598 1.1035 1.1097 1.4365 1.4927 1.1092 1.1077 1.4303 1.3678 1.0959 1.4295 1.0924 1.1056 1.0991 1.0981 1.4468 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 8 11 13 1 1 9 2 2 2 10 10 18 1 1 2 6 6 11 3 3 3 7 7 20 4 4 9 6 6 14 5 5 11 12 12 13 9 9 9 26 26 27 4 4 17 5 5 16 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 23 23 8 22 22 10 16 17 9 12 12 10 18 19 18 19 19 2 3 3 11 15 15 7 20 21 20 21 21 9 13 13 14 24 24 11 14 14 13 25 25 26 27 28 27 28 28 17 29 29 16 30 30 121.4922 114.5205 113.4357 104.5869 113.4904 114.7944 108.4133 117.9095 117.536 119.8955 118.4907 121.4126 104.7794 112.72 107.5329 112.4011 111.3826 107.9519 115.6221 128.5238 115.8534 118.0543 122.1795 119.7651 106.245 108.9833 109.5988 111.8256 112.7637 107.3774 120.003 119.8033 120.193 120.8268 118.8382 120.3327 121.1723 119.0685 119.7592 119.7366 121.8107 118.4527 111.7641 111.4938 112.3721 105.778 105.9912 109.0832 121.9792 117.8615 120.1593 121.5994 118.1029 120.2977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 6 6 23 23 8 8 8 22 22 22 7 7 22 22 10 10 8 8 8 16 16 11 11 17 17 13 13 1 1 12 12 1 1 9 9 2 2 2 18 18 18 19 19 19 6 6 15 15 6 6 6 11 11 11 4 4 9 9 6 6 24 24 5 5 11 11 4 4 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 16 16 13 13 17 17 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 9 12 9 12 2 3 2 3 10 18 19 10 18 19 1 3 1 3 1 2 7 20 21 9 13 17 29 11 14 16 30 11 15 11 15 14 24 14 24 3 20 21 3 20 21 3 20 21 4 13 4 13 26 27 28 26 27 28 5 14 5 14 13 25 13 25 12 25 12 25 5 30 5 30 -138.1377 46.9438 4.2446 -170.6739 168.94 -11.3644 26.1884 -154.116 2.1042 -120.4266 120.7107 127.9489 5.418 -113.4447 176.0424 -3.693 51.0192 -128.7162 -176.1272 3.5679 -1.8854 -122.5326 120.2253 179.8047 0.1014 0.0481 -179.9625 0.1166 -179.8173 0.0346 -179.9982 -173.1911 6.4278 1.5754 -178.8056 173.9025 -6.6547 -0.9354 178.5074 -0.2932 118.5018 -120.37 122.4445 -118.7605 2.3677 -116.2627 2.5322 123.6604 179.1713 -1.1267 -0.4573 179.2448 166.8211 -75.0225 47.8015 -13.5663 104.5902 -132.5858 -0.1902 179.7433 -179.8929 0.0406 -0.2072 179.8115 -179.6416 0.3771 -179.4318 0.5501 0.6333 -179.3847 -0.1231 179.9104 179.8877 -0.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7346 LenP2D= 24436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00306 0.00659 0.00922 0.01195 0.01342 0.01428 0.01465 0.01648 0.01674 0.01694 0.01708 0.01757 0.01816 0.01978 0.02016 0.02036 0.02099 0.02178 0.02426 0.02849 0.04290 0.04402 0.05642 0.05989 0.07106 0.07386 0.07785 0.08595 0.11060 0.11497 0.12768 0.15773 0.15848 0.15987 0.15997 0.16000 0.16019 0.16091 0.16244 0.22258 0.22363 0.22453 0.23208 0.24159 0.24625 0.24659 0.25002 0.25112 0.25123 0.25318 0.26584 0.30703 0.32614 0.32654 0.32738 0.32829 0.33071 0.33276 0.33498 0.33759 0.33904 0.34110 0.34161 0.34350 0.34537 0.34789 0.35254 0.36673 0.38234 0.38750 0.40341 0.40600 0.42589 0.43002 0.44266 0.44907 0.45127 0.46228 0.51847 0.53709 0.57895 0.58470 0.63115 RFO step: Lambda=-1.80270221D-07. 1 2 3 0.00109304 0.00000154 0.00000000 0.00000612 0.00000594 0.00000594 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 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 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 2.67025 2.63856 1.92858 2.80654 2.67534 1.93036 2.49163 2.82935 2.63528 2.54449 2.62269 2.54959 2.67851 2.71954 2.98039 2.09459 2.08542 2.70667 2.86557 2.08989 2.08656 2.75035 2.62880 2.06666 2.69650 2.06759 2.07982 2.09617 2.09683 2.71016 2.07171 2.07053 2.24763 2.01481 2.01884 1.88433 2.09803 2.12707 1.85666 2.04043 2.03480 2.05253 2.11143 2.11923 1.76983 1.94159 1.94493 1.95115 1.95942 1.89565 2.03457 2.22088 2.02721 2.06122 2.12491 2.09705 1.86707 1.90068 1.92099 1.93811 1.95723 1.87948 2.08180 2.09613 2.10526 2.09815 2.05478 2.13021 2.12085 2.08432 2.07801 2.10448 2.11772 2.06098 1.90157 1.95387 1.95609 1.88341 1.87989 1.88625 2.14157 2.04039 2.10122 2.13258 2.04449 2.10611 3.12894 -0.01096 -0.08247 3.06082 -3.07801 0.09981 0.13353 -2.97183 0.17653 -1.90035 2.26455 2.72837 0.65148 -1.46680 3.04207 -0.13165 0.50209 -2.67163 3.11722 0.01173 0.10525 -1.99074 2.23584 -3.14014 -0.00092 -0.00005 3.14142 -0.00076 -3.14041 -0.00022 -3.14145 -3.13684 0.00183 0.00305 -3.14146 3.13355 -0.01830 -0.00629 3.12504 -0.17136 1.90049 -2.27905 1.89867 -2.31266 -0.20902 -2.24904 -0.17719 1.92646 3.14073 0.00151 0.00200 -3.13721 -3.13440 -1.05270 1.07010 0.00421 2.08591 -2.07448 0.00138 3.14104 3.14057 -0.00295 0.00475 3.14123 -3.12612 0.01035 3.13946 0.00282 -0.00024 -3.13687 0.00067 -3.14130 -3.14080 0.00041 0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00012 0.00002 -0.00014 -0.00005 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00001 -0.00008 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 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 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00015 0.00015 0.00003 0.00000 -0.00001 -0.00007 -0.00002 -0.00010 0.00000 -0.00009 0.00004 -0.00017 -0.00004 0.00002 0.00000 -0.00007 -0.00002 0.00003 0.00001 -0.00010 0.00003 0.00006 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00011 0.00008 0.00013 -0.00014 -0.00029 -0.00020 0.00009 0.00004 0.00005 0.00008 -0.00006 -0.00001 0.00012 0.00003 -0.00016 0.00004 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00007 0.00003 -0.00004 0.00007 -0.00010 0.00005 0.00004 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00007 0.00006 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00013 -0.00011 0.00012 -0.00019 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0.00027 0.00007 -0.00010 0.00012 -0.00016 -0.00020 0.00012 -0.00002 -0.00066 -0.00074 0.00006 -0.00001 0.00068 0.00136 -0.00006 0.00061 -0.00154 -0.00153 -0.00165 -0.00158 -0.00157 -0.00168 -0.00152 -0.00150 -0.00162 -0.00019 0.00002 -0.00011 0.00010 -0.00291 -0.00319 -0.00305 -0.00299 -0.00327 -0.00313 0.00007 0.00011 -0.00015 -0.00010 -0.00002 -0.00011 -0.00073 -0.00082 0.00015 0.00023 0.00010 0.00019 0.00001 0.00015 -0.00022 -0.00008 2.67046 2.63851 1.92856 2.80655 2.67541 1.93034 2.49163 2.82923 2.63523 2.54429 2.62268 2.54937 2.67835 2.71962 2.98008 2.09464 2.08543 2.70671 2.86535 2.08992 2.08657 2.75017 2.62868 2.06668 2.69657 2.06759 2.07986 2.09616 2.09683 2.71036 2.07172 2.07054 2.24755 2.01474 2.01906 1.88420 2.09797 2.12726 1.85667 2.04054 2.03493 2.05258 2.11131 2.11930 1.76973 1.94160 1.94487 1.95119 1.95965 1.89555 2.03461 2.22098 2.02704 2.06118 2.12495 2.09705 1.86706 1.90065 1.92105 1.93821 1.95727 1.87930 2.08179 2.09614 2.10526 2.09811 2.05463 2.13040 2.12077 2.08433 2.07808 2.10443 2.11784 2.06090 1.90174 1.95378 1.95633 1.88314 1.87979 1.88628 2.14148 2.04054 2.10116 2.13252 2.04463 2.10604 3.12879 -0.01184 -0.08143 3.06113 -3.07862 0.10027 0.13174 -2.97256 0.17833 -1.89854 2.26653 2.73024 0.65336 -1.46475 3.04143 -0.13323 0.50148 -2.67318 3.11666 0.01223 0.10597 -1.99012 2.23665 -3.13987 -0.00085 -0.00015 3.14154 -0.00092 -3.14061 -0.00010 -3.14147 -3.13750 0.00110 0.00311 -3.14147 3.13424 -0.01694 -0.00635 3.12566 -0.17290 1.89896 -2.28070 1.89709 -2.31423 -0.21070 -2.25056 -0.17869 1.92483 3.14054 0.00153 0.00189 -3.13711 -3.13731 -1.05589 1.06704 0.00122 2.08265 -2.07760 0.00145 3.14114 3.14043 -0.00306 0.00473 3.14111 -3.12685 0.00953 3.13961 0.00306 -0.00013 -3.13668 0.00068 -3.14115 -3.14102 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.005899 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.682597e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 6 8 23 7 8 22 8 10 11 16 13 17 9 12 10 18 19 11 15 20 21 13 14 24 14 25 26 27 28 17 29 30 1.413 1.3963 1.0206 1.4852 1.4157 1.0215 1.3185 1.4972 1.3945 1.3465 1.3879 1.3492 1.4174 1.4391 1.5772 1.1084 1.1036 1.4323 1.5164 1.1059 1.1042 1.4554 1.3911 1.0936 1.4269 1.0941 1.1006 1.1092 1.1096 1.4342 1.0963 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 8 7 7 8 8 11 13 1 1 9 2 2 2 10 10 18 1 1 2 6 6 11 3 3 3 7 7 20 4 4 9 6 6 14 5 5 11 12 12 13 9 9 9 26 26 27 4 4 17 5 5 16 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 23 23 8 22 22 10 16 17 9 12 12 10 18 19 18 19 19 2 3 3 11 15 15 7 20 21 20 21 21 9 13 13 14 24 24 11 14 14 13 25 25 26 27 28 27 28 28 17 29 29 16 30 30 128.7796 115.4403 115.671 107.9639 120.208 121.8724 106.3789 116.9079 116.5857 117.6013 120.9759 121.4228 101.4037 111.2452 111.4365 111.7927 112.2664 108.613 116.5725 127.2472 116.1504 118.0995 121.7485 120.1518 106.9751 108.901 110.0645 111.0453 112.1409 107.6862 119.2781 120.0994 120.6224 120.2153 117.7301 122.0519 121.516 119.4225 119.0614 120.5777 121.3365 118.0852 108.9518 111.9487 112.0755 107.9115 107.7097 108.0742 122.7029 116.9059 120.3912 122.1881 117.1405 120.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 6 6 23 23 8 8 8 22 22 22 7 7 22 22 10 10 8 8 8 16 16 11 11 17 17 13 13 1 1 12 12 1 1 9 9 2 2 2 18 18 18 19 19 19 6 6 15 15 6 6 6 11 11 11 4 4 9 9 6 6 24 24 5 5 11 11 4 4 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 16 16 13 13 17 17 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 9 12 9 12 2 3 2 3 10 18 19 10 18 19 1 3 1 3 1 2 7 20 21 9 13 17 29 11 14 16 30 11 15 11 15 14 24 14 24 3 20 21 3 20 21 3 20 21 4 13 4 13 26 27 28 26 27 28 5 14 5 14 13 25 13 25 12 25 12 25 5 30 5 179.2752 -0.628 -4.7249 175.3719 -176.3571 5.7189 7.6507 -170.2732 10.1147 -108.882 129.7491 156.3239 37.3272 -84.0416 174.298 -7.543 28.7677 -153.0733 178.6036 0.6721 6.0303 -114.0611 128.1039 -179.917 -0.0526 -0.0029 179.9903 -0.0436 -179.9322 -0.0129 -179.992 -179.7278 0.1049 0.1749 -179.9924 179.5393 -1.0487 -0.3602 179.0519 -9.8182 108.8901 -130.5799 108.7858 -132.5059 -11.9758 -128.8606 -10.1523 110.3777 179.9503 0.0866 0.1148 -179.7489 -179.5879 -60.3153 61.312 0.2415 119.5141 -118.8587 0.0791 179.9681 179.9417 -0.1693 0.2723 179.979 -179.1137 0.5931 179.8779 0.1618 -0.0135 -179.7296 0.0383 -179.9833 -179.9546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.440961 0.000000 2.460360 2.358966 0.000000 4.900666 7.208377 6.510658 0.000000 5.635051 7.921561 6.472481 2.843826 0.000000 1.438035 3.780617 3.001120 3.705606 4.202951 0.000000 3.674395 1.503405 2.436265 8.356998 8.761120 4.838020 0.000000 1.416396 1.467711 1.314502 6.073857 6.516669 2.490408 2.350710 0.000000 2.452023 4.773382 4.252914 2.452218 3.764009 1.394698 5.950873 3.653828 0.000000 3.665688 2.426815 1.485372 7.950922 7.919038 4.444272 1.559751 2.273265 5.665414 0.000000 3.750671 6.105953 5.225120 1.394929 2.457896 2.427600 7.184694 4.866827 1.436503 6.691632 0.000000 2.468473 4.463773 2.982055 4.213219 3.677910 1.434403 5.206387 3.026718 2.467400 4.435208 2.818449 0.000000 4.245044 6.543263 5.209031 2.444391 1.391190 2.811890 7.431166 5.154733 2.485171 6.680635 1.430340 2.419488 0.000000 3.726739 5.815911 4.209696 3.746526 2.431335 2.437012 6.526453 4.369550 2.862325 5.636977 2.473696 1.367760 1.429515 0.000000 2.909847 4.859956 4.981905 2.876410 4.991736 2.527973 6.185200 4.113209 1.492659 6.230604 2.533878 3.848977 3.847427 4.354895 0.000000 6.059411 8.398397 7.480810 1.325875 2.421218 4.758856 9.480158 7.183508 3.648207 8.939643 2.331348 4.961508 2.727340 4.156527 4.202248 0.000000 6.378638 8.721801 7.466909 2.425475 1.326110 4.967512 9.666811 7.381116 4.180977 8.928175 2.745040 4.742988 2.323739 3.628465 5.113602 1.446771 0.000000 4.368961 2.181600 3.221086 9.195254 9.503256 5.585078 1.103479 3.131202 6.758137 2.227624 7.990792 5.861344 8.178825 7.192332 7.010212 10.312642 10.456481 0.000000 4.347639 2.120589 3.173223 8.809314 9.401606 5.493352 1.109718 3.089474 6.465079 2.219558 7.724774 5.984910 8.076038 7.271776 6.525811 9.960615 10.235189 1.789971 0.000000 4.368830 3.186046 2.123313 8.257964 8.218649 4.996378 2.224742 3.029266 6.101452 1.109173 7.056912 4.978502 7.041061 6.062617 6.632682 9.207855 9.192938 2.972652 2.377158 0.000000 4.330245 3.206798 2.130048 8.594937 8.255447 5.025823 2.235357 3.019501 6.341312 1.107691 7.272261 4.751340 7.080112 5.887821 7.048637 9.511387 9.360045 2.409244 3.001212 1.786374 0.000000 2.700844 1.021752 3.119341 7.515286 8.289267 4.122346 2.128092 2.110908 5.083939 3.196912 6.437363 4.835848 6.906976 6.193198 5.094328 8.722210 9.074493 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10.630924 1.796449 0.000000 4.257484 3.049812 2.130141 8.744410 8.523736 5.076660 2.227823 2.955504 6.430283 1.105921 7.428926 4.896700 7.309306 6.129709 7.075696 9.714380 9.620669 3.041727 2.399364 0.000000 4.370482 3.214454 2.143642 8.793635 8.454210 5.120940 2.240365 3.057446 6.503291 1.104161 7.455802 4.839901 7.265676 6.040048 7.215862 9.730476 9.584042 2.414311 2.937936 1.784430 0.000000 2.658504 1.021500 3.227468 7.218718 8.259655 4.051417 2.185355 2.138922 4.853283 3.318108 6.245598 4.956441 6.875767 6.298373 4.665517 8.481332 8.945948 2.481897 2.723581 4.040333 4.046519 0.000000 1.020562 2.499972 3.286563 4.873155 6.148208 2.068133 3.944939 2.055652 2.531904 4.280378 3.956754 3.370128 4.778179 4.519509 2.390121 6.151113 6.699803 4.497460 4.580787 4.889038 5.083691 2.410319 0.000000 2.686381 4.083254 2.155926 5.329527 4.605698 2.175258 4.588058 2.687045 3.458491 3.568074 3.935028 1.093629 3.452730 2.178511 4.737823 6.063982 5.765761 5.158339 5.426101 3.996311 3.890606 4.773899 3.691829 0.000000 4.649058 6.524498 4.692395 4.633370 2.635087 3.456871 7.124355 5.110404 3.972098 6.058448 3.467477 2.171491 2.168692 1.094122 5.488443 4.795932 3.975267 7.641915 7.961102 6.384993 6.238083 7.096980 5.496388 2.540518 0.000000 3.948635 5.979177 6.312141 2.346238 4.965426 3.450821 7.416786 5.334322 2.143547 7.578587 2.600794 4.634908 4.054057 4.862754 1.100591 3.636016 4.772904 7.881037 8.059166 8.145516 8.279598 5.720841 3.486124 5.583310 5.931412 0.000000 2.876829 4.576977 5.256172 3.640537 5.719967 2.906624 6.003626 4.137252 2.187988 6.365891 3.297385 4.267653 4.553859 4.917598 1.109243 4.956131 5.856085 6.327052 6.702166 7.073628 7.015172 4.174632 2.266205 4.999877 5.994109 1.786797 0.000000 2.893031 4.631425 5.245077 3.633369 5.719519 2.915218 6.091070 4.159991 2.189836 6.368745 3.295170 4.274223 4.555162 4.922439 1.109597 4.949470 5.852324 6.690801 6.586388 6.824444 7.213590 4.423885 2.225777 5.003057 5.998348 1.784791 1.795924 0.000000 6.941030 9.304070 8.774754 2.085884 3.418780 5.752012 10.573794 8.253554 4.521903 10.248640 3.324579 6.058194 3.830539 5.256885 4.825176 1.096303 2.202160 11.058010 11.332102 10.731350 10.762831 9.289755 6.947227 7.141087 5.873054 4.036972 5.522774 5.514176 0.000000 7.450131 9.813865 8.684765 3.421832 2.090335 6.060541 10.856528 8.541694 5.280235 10.174548 3.848174 5.745731 3.318560 4.516934 6.200175 2.204647 1.095677 11.354637 11.675453 10.577558 10.524128 10.031709 7.794628 6.685460 4.656950 5.767866 6.911268 6.907126 2.547698 0.000000 1.4144288 0.2271244 0.1966140 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7311 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.610440953151 -737.686274206854 -0.075833253703 -737.749541917370 -0.063267710516 -737.297757138193 0.451784779177 -737.793450121401 -0.495692983209 -737.835304021755 -0.041853900353 -737.838212435014 -0.002908413260 -737.838400649415 -0.000188214401 -737.838424852603 -0.000024203188 -737.838432367403 -0.000007514800 -737.838582223115 -0.000149855712 -737.838582371567 -0.000000148452 -737.838582518367 -0.000000146800 -737.838582717441 -0.000000199074 -737.838582740691 -0.000000023250 -737.838582741369 -0.000000000678 -737.838582741463 -0.000000000093 -737.838582741500 -0.000000000037 -737.838582741 18 7.345184628934e+02 -3.950778837996e+03 1.361546172083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37951574e+00 -8.21774774e-01 5.39028031e-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 7 7 7 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 -0.000413744 0.003226327 -0.020232769 0.012111379 0.018077579 0.000399535 0.011723951 -0.003099172 0.002842901 -0.015285602 -0.011568248 0.000430253 -0.012126122 0.013701481 0.003715396 -0.013640788 0.004678882 0.011893343 -0.008184114 -0.013227247 -0.009840107 -0.015811560 -0.007341794 0.007036916 0.012430887 -0.000458052 -0.002694893 0.002517912 0.002745570 -0.003118403 -0.000430045 -0.006685573 -0.001394133 -0.019952788 -0.001216525 0.003417893 0.003851931 0.012879837 0.000921152 0.017961037 0.006398006 -0.003074608 0.005299827 -0.013474678 -0.004959954 0.013578187 0.012588717 -0.000379852 0.012004487 -0.015614349 -0.003876380 0.000939691 -0.001093530 0.002704695 -0.000982118 0.003917382 0.002545114 -0.000141682 -0.000560945 0.003018426 0.000480501 -0.000410245 -0.000420473 0.001750194 -0.005607845 0.005104068 -0.001426238 0.004475223 0.000942510 0.001753750 -0.003005644 -0.001167208 0.001025903 0.000556545 0.000286098 0.000387547 0.005100490 0.002580674 -0.002926652 -0.004244256 0.004933070 -0.006744405 -0.000774335 -0.001533871 0.000026073 -0.000569616 -0.000165640 0.000222603 0.000606015 0.000086249 0.020232769 0.007643887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.850805845093 -737.850858694409 -0.000052849316 -737.850858619519 0.000000074890 -737.850859103471 -0.000000483952 -737.850859160373 -0.000000056902 -737.850859176702 -0.000000016329 -737.850859177220 -0.000000000519 -737.850859177311 -0.000000000090 -737.850859177318 -0.000000000008 -737.850859177345 -0.000000000026 -737.850859177 10 7.343456747682e+02 -3.940711121308e+03 1.356597249269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.048257 -14.025399 -14.008248 -14.008159 -13.973361 -10.004248 -9.961145 -9.945862 -9.944397 -9.941361 -9.941303 -9.937612 -9.927309 -9.919802 -9.904856 -9.902335 -9.896635 -0.928238 -0.894255 -0.864416 -0.828425 -0.790508 -0.771410 -0.708532 -0.695344 -0.670141 -0.631219 -0.604675 -0.592529 -0.574438 -0.543356 -0.535267 -0.514124 -0.495819 -0.472818 -0.450292 -0.438814 -0.435591 -0.412217 -0.396995 -0.394387 -0.383461 -0.379027 -0.372589 -0.369964 -0.362092 -0.350726 -0.347567 -0.341453 -0.331050 -0.314870 -0.306731 -0.296222 -0.262188 -0.239811 -0.220701 -0.215178 -0.195119 -0.190341 -0.180397 -0.094725 -0.050054 -0.023591 0.007459 0.026922 0.045627 0.067070 0.083022 0.093542 0.101999 0.107616 0.121952 0.124776 0.135664 0.137465 0.141682 0.143434 0.149427 0.153179 0.154651 0.178912 0.185329 0.187885 0.198317 0.209013 0.211266 0.230872 0.235279 0.238190 0.248283 0.250027 0.251850 0.257393 0.270645 0.273297 0.275955 0.290574 0.293165 0.303035 0.320427 0.326344 0.333971 0.337334 0.342618 0.347507 0.351503 0.354100 0.355085 0.360927 0.371349 0.373947 0.382310 0.394184 0.402133 0.405600 0.416059 0.421884 0.424447 0.427410 0.435972 0.446427 0.466366 0.478115 0.488105 0.497373 0.518769 0.536446 0.546260 0.566507 0.575412 0.587010 0.599230 0.605877 0.619194 0.627228 0.645174 0.657397 0.662508 0.666260 0.687054 0.713053 0.735721 0.755044 0.765572 0.770247 0.822081 0.839859 0.852797 0.871872 0.888605 0.914565 0.925203 0.938130 0.939816 0.961026 0.968233 1.009688 1.032408 1.042647 1.056607 1.072635 1.080341 1.096075 1.113552 1.128062 1.144254 1.161305 1.216284 1.242740 1.272520 1.298751 1.322001 1.349185 1.376770 1.405188 1.488080 1.511919 1.546504 1.570344 22.298101 22.406565 22.426355 22.522023 22.576833 22.597995 22.606554 22.613307 22.635418 22.658797 22.738600 22.800717 31.456917 31.505810 31.529795 31.555995 31.564038 22.045114 22.046952 22.046036 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-0.037706 0.002124 0.332470 -0.389900 0.266232 0.143582 -0.457290 -0.008788 -0.328511 0.030932 -0.366783 -0.854593 -0.300588 -0.298762 0.222069 0.233374 0.230664 0.227211 0.283984 0.327332 0.336133 0.256962 0.304756 0.219205 0.220812 0.236854 0.238887 0.00000 -1.60530109e+00 -1.35008229e+00 3.70691037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0803 -3.4316 0.9422 5.4141 -76.0745 -98.6892 -102.5422 4.0629 -3.6085 -1.1804 16.3608 -6.2539 -10.1069 4.0629 -3.6085 -1.1804 -28.7916 -6.2846 11.0819 -26.6191 -18.7860 18.9707 0.6720 1.3778 6.6818 6.0933 -4852.5788 -1053.9959 -130.9709 -21.8770 -69.2205 42.0854 7.4759 -31.1197 10.2798 -1193.7464 -1027.1489 -205.0214 -23.5262 -24.9296 4.1938 0 -737.8508592 4.87E-9 5.452E-5 12.1638322,-4.6496308,-7.5142014,3.0206408,-2.6828566,-0.8776075 C01 [X(C12H13N5)] -1.6053011 -1.3500823 0.370691 @ -0.000103908 -0.000058813 -0.000038332 -0.000000688 0.000008213 0.000010230 -0.000072581 -0.000020654 -0.000047679 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-0.000008621 214.1618999999999 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000185076 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-442.inp" -scrdir="/scratch/" chk=000185076-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185076 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000199 0.000055 0.018566 0.004932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.839427e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.9173458326 196 460 196 60 60 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 30 30 30 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 0 214.1618999999999 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392143 0.000000 2.432404 2.321242 0.000000 4.860171 7.218607 6.782379 0.000000 5.642052 7.939228 6.643463 2.880365 0.000000 1.413035 3.754372 3.081632 3.718025 4.229035 0.000000 3.648034 1.485158 2.471425 8.499112 8.886839 4.875211 0.000000 1.396265 1.415729 1.318517 6.188049 6.608946 2.533312 2.346684 0.000000 2.421073 4.786162 4.476673 2.439234 3.782412 1.417404 6.063572 3.763699 0.000000 3.630079 2.370520 1.497227 8.234779 8.123839 4.517668 1.577156 2.256886 5.877844 0.000000 3.724666 6.115591 5.451305 1.394529 2.481172 2.443965 7.307883 4.970813 1.432307 6.924254 0.000000 2.482126 4.433158 2.941537 4.237031 3.704492 1.439119 5.220906 3.031751 2.491387 4.428874 2.842534 0.000000 4.254266 6.561347 5.375026 2.469553 1.387865 2.841273 7.548049 5.247656 2.508680 6.868778 1.455424 2.447621 0.000000 3.747266 5.817043 4.263912 3.759191 2.430637 2.453815 6.598595 4.421008 2.878174 5.724115 2.484342 1.391102 1.426926 0.000000 2.870240 4.884294 5.265307 2.877539 5.037112 2.563282 6.317958 4.246149 1.516393 6.496587 2.555945 3.890097 3.897260 4.394559 0.000000 6.037212 8.422401 7.754236 1.346488 2.436920 4.779874 9.640326 7.305919 3.649151 9.238522 2.336084 4.987367 2.734413 4.160608 4.223992 0.000000 6.371148 8.743631 7.698656 2.440592 1.349183 4.991356 9.817292 7.491647 4.184626 9.193995 2.752689 4.776238 2.328620 3.640047 5.136764 1.434156 0.000000 4.240716 2.151110 3.153329 8.997266 9.399531 5.443364 1.108411 3.029808 6.592274 2.239193 7.828791 5.785004 8.074595 7.134616 6.800796 10.136931 10.321502 0.000000 4.407625 2.149768 3.293248 9.252597 9.717337 5.675887 1.103555 3.169237 6.817818 2.241481 8.092722 6.061986 8.374209 7.439130 6.967582 10.417966 10.630924 1.796450 0.000000 4.257484 3.049812 2.130140 8.744410 8.523736 5.076659 2.227823 2.955504 6.430283 1.105921 7.428926 4.896701 7.309306 6.129710 7.075696 9.714380 9.620670 3.041728 2.399363 0.000000 4.370482 3.214453 2.143641 8.793635 8.454209 5.120939 2.240365 3.057446 6.503290 1.104161 7.455801 4.839901 7.265676 6.040048 7.215862 9.730475 9.584042 2.414311 2.937936 1.784430 0.000000 2.658505 1.021501 3.227469 7.218718 8.259655 4.051417 2.185355 2.138922 4.853284 3.318109 6.245597 4.956442 6.875767 6.298373 4.665517 8.481331 8.945949 2.481897 2.723582 4.040333 4.046519 0.000000 1.020562 2.499972 3.286563 4.873156 6.148208 2.068133 3.944939 2.055652 2.531905 4.280377 3.956754 3.370129 4.778180 4.519509 2.390121 6.151113 6.699804 4.497460 4.580787 4.889037 5.083690 2.410319 0.000000 2.686380 4.083254 2.155926 5.329527 4.605698 2.175258 4.588058 2.687045 3.458491 3.568073 3.935028 1.093629 3.452730 2.178512 4.737823 6.063981 5.765761 5.158340 5.426101 3.996310 3.890606 4.773899 3.691829 0.000000 4.649058 6.524498 4.692394 4.633370 2.635088 3.456870 7.124355 5.110404 3.972097 6.058448 3.467477 2.171491 2.168692 1.094122 5.488443 4.795932 3.975267 7.641915 7.961101 6.384993 6.238083 7.096979 5.496388 2.540518 0.000000 3.948635 5.979176 6.312141 2.346238 4.965426 3.450821 7.416786 5.334321 2.143547 7.578587 2.600794 4.634907 4.054057 4.862754 1.100591 3.636015 4.772904 7.881037 8.059166 8.145515 8.279597 5.720840 3.486124 5.583309 5.931411 0.000000 2.876829 4.576976 5.256172 3.640537 5.719968 2.906624 6.003627 4.137251 2.187988 6.365891 3.297385 4.267653 4.553859 4.917597 1.109243 4.956131 5.856085 6.327053 6.702167 7.073628 7.015172 4.174632 2.266206 4.999877 5.994109 1.786797 0.000000 2.893031 4.631425 5.245078 3.633370 5.719519 2.915219 6.091070 4.159991 2.189836 6.368745 3.295169 4.274223 4.555162 4.922439 1.109597 4.949470 5.852324 6.690801 6.586389 6.824444 7.213590 4.423885 2.225777 5.003057 5.998348 1.784790 1.795924 0.000000 6.941030 9.304070 8.774755 2.085884 3.418780 5.752013 10.573794 8.253554 4.521903 10.248640 3.324579 6.058194 3.830539 5.256885 4.825176 1.096304 2.202160 11.058010 11.332102 10.731351 10.762831 9.289755 6.947227 7.141087 5.873055 4.036972 5.522775 5.514176 0.000000 7.450131 9.813864 8.684765 3.421831 2.090335 6.060541 10.856528 8.541694 5.280234 10.174548 3.848174 5.745731 3.318559 4.516934 6.200175 2.204647 1.095677 11.354638 11.675454 10.577558 10.524128 10.031709 7.794628 6.685460 4.656951 5.767865 6.911268 6.907125 2.547698 0.000000 C12H13N5 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 0 214.1618999999999 AuxInfo=1/0/N:15,12,14,17,16,7,10,9,6,13,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2/rA:30NNN2N2N2C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;s2;s1s2s3;s6;s3s7;s4s9;s6;s5s11;s12s13;s9;s4;s5s16;s7;s7;s10;s10;s2;s1;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4144289 0.2271244 0.1966140 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= 8256 NPrTT= 42591 LenC2= 7311 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.629319855226 -737.702425557977 -0.073105702751 -737.764494776411 -0.062069218433 -737.366509031748 0.397985744662 -737.812900290048 -0.446391258300 -737.849977302431 -0.037077012382 -737.850708785961 -0.000731483531 -737.850809118254 -0.000100332292 -737.850833324350 -0.000024206096 -737.850837419122 -0.000004094773 -737.850860915401 -0.000023496278 -737.850861019930 -0.000000104530 -737.850861110594 -0.000000090664 -737.850861306928 -0.000000196334 -737.850861318090 -0.000000011162 -737.850861318614 -0.000000000524 -737.850861318704 -0.000000000089 -737.850861318739 -0.000000000035 -737.850861318732 0.000000000007 -737.850861319 19 7.343456716060e+02 -3.940711135120e+03 1.356597256363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 8.59D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 2.16D+02 2.95D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 8.89D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 4.86D-04 1.91D-03. 66 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 9.04D-08 2.59D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 8.82D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.66D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.595 -2.283 163.044 -0.666 0.747 77.527 565.857 -16.387 366.469 -3.985 1.029 123.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.200S 2017-10-11T04:02:15.000+02:00 -14.04826 -14.02540 -14.00825 -14.00816 -13.97336 -10.00425 -9.96114 -9.94586 -9.94440 -9.94136 -9.94130 -9.93761 -9.92731 -9.91980 -9.90486 -9.90234 -9.89663 -0.92824 -0.89426 -0.86442 -0.82843 -0.79051 -0.77141 -0.70853 -0.69534 -0.67014 -0.63122 -0.60468 -0.59253 -0.57444 -0.54336 -0.53527 -0.51412 -0.49582 -0.47282 -0.45029 -0.43881 -0.43559 -0.41222 -0.39699 -0.39439 -0.38346 -0.37903 -0.37259 -0.36996 -0.36209 -0.35073 -0.34757 -0.34145 -0.33105 -0.31487 -0.30673 -0.29622 -0.26219 -0.23981 -0.22070 -0.21518 -0.19512 -0.19034 -0.18040 -0.09472 -0.05005 -0.02359 0.00746 0.02692 0.04563 0.06707 0.08302 0.09354 0.10199 0.10762 0.12195 0.12478 0.13566 0.13747 0.14168 0.14343 0.14943 0.15318 0.15465 0.17891 0.18533 0.18789 0.19832 0.20901 0.21127 0.23087 0.23528 0.23819 0.24828 0.25002 0.25185 0.25739 0.27064 0.27330 0.27596 0.29057 0.29317 0.30303 0.32043 0.32634 0.33398 0.33734 0.34262 0.34750 0.35150 0.35410 0.35508 0.36093 0.37135 0.37394 0.38231 0.39418 0.40213 0.40559 0.41606 0.42189 0.42445 0.42741 0.43597 0.44642 0.46637 0.47811 0.48810 0.49737 0.51877 0.53644 0.54626 0.56651 0.57541 0.58701 0.59923 0.60588 0.61919 0.62723 0.64517 0.65740 0.66251 0.66626 0.68706 0.71305 0.73573 0.75505 0.76558 0.77025 0.82208 0.83986 0.85279 0.87187 0.88861 0.91457 0.92520 0.93813 0.93982 0.96103 0.96823 1.00969 1.03241 1.04264 1.05661 1.07264 1.08035 1.09608 1.11356 1.12806 1.14426 1.16130 1.21629 1.24275 1.27252 1.29875 1.32200 1.34918 1.37677 1.40518 1.48808 1.51192 1.54650 1.57034 22.29810 22.40656 22.42635 22.52202 22.57683 22.59799 22.60655 22.61331 22.63542 22.65880 22.73860 22.80072 31.45692 31.50581 31.52980 31.55600 31.56404 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 N N N 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 -0.460127 -0.451655 -0.158867 -0.037699 0.002128 0.332508 -0.389914 0.266238 0.143611 -0.457320 -0.008816 -0.328537 0.030924 -0.366790 -0.854593 -0.300584 -0.298762 0.222075 0.233376 0.230676 0.227219 0.283984 0.327325 0.336137 0.256962 0.304754 0.219201 0.220809 0.236852 0.238888 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 N N N N N C C C C C C C C C C C C -0.132802 -0.167671 -0.158867 -0.037699 0.002128 0.332508 0.065536 0.266238 0.143611 0.000575 -0.008816 0.007600 0.030924 -0.109828 -0.109829 -0.063732 -0.059874 0.00000 1.58914860e+00 1.37432199e+00 3.50746423e-01 3.04594820e+02 -2.28307724e+00 1.63044017e+02 -6.66370015e-01 7.47453726e-01 7.75272909e+01 -11.4128 -0.0006 -0.0002 0.0004 3.0232 3.8167 43.5680 50.2050 103.9687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5640 50.0579 103.9585 107.3876 116.2530 125.2687 192.0163 225.5752 237.1892 251.9738 272.6419 305.8474 318.9908 351.8741 432.2959 453.4168 495.2854 511.7533 537.1780 558.8509 562.3959 571.5547 641.4125 667.5512 685.4203 728.0697 761.3935 766.5326 807.2650 834.9404 846.3565 874.1360 877.6990 890.5569 908.8209 943.2330 945.6635 1015.5863 1016.9519 1021.7131 1038.0680 1040.6058 1054.4036 1084.8785 1099.6077 1168.6431 1174.7484 1200.7374 1210.6022 1224.3866 1236.9651 1276.1335 1293.9779 1307.4276 1312.4562 1356.8126 1375.9952 1384.5269 1401.3191 1426.3214 1440.0051 1459.1016 1478.2743 1486.5100 1496.2205 1502.1040 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