Gaussian 09 GINC-KIMIK2124 CBGUSER 000051212 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 247.61559999999986 1 1 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7256.inp" -scrdir="/scratch/" chk=000051212.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051212 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 28 5 6 8 7 8 21 9 19 7 10 11 20 12 13 14 22 15 23 16 24 17 25 15 26 27 18 29 18 30 1.721 1.4254 0.9725 1.45 1.3799 1.337 1.3797 1.3369 1.0163 1.5108 1.0961 1.397 1.3899 1.3898 1.0778 1.3853 1.3853 1.4023 1.0814 1.4022 1.0823 1.3949 1.0837 1.3949 1.0859 1.4111 1.0877 1.0878 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 7 7 8 2 2 2 3 3 9 3 3 7 4 4 6 3 3 4 5 5 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 8 8 8 21 21 3 9 19 9 19 19 7 10 10 6 11 11 4 20 20 12 13 13 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 29 29 18 30 30 16 17 17 107.3594 125.8429 124.3139 109.8431 109.8486 125.1902 124.9612 110.3766 111.9229 105.7568 109.429 109.6297 109.6552 106.1285 131.3478 122.5237 106.1378 131.3526 122.5096 108.042 126.7769 125.1804 119.3151 119.2983 121.3865 115.6242 122.8157 121.5448 115.6334 121.7851 122.5815 119.302 121.8939 118.7912 119.3093 121.8981 118.7893 121.8514 119.147 119.0009 121.8577 119.1348 119.0075 120.007 119.1991 120.7933 119.9992 119.2086 120.792 120.0018 120.0023 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 6 6 6 8 8 8 5 5 8 8 5 5 6 6 8 8 21 21 7 7 21 21 2 2 3 3 19 19 3 3 10 10 3 3 7 7 4 4 6 6 5 5 13 13 5 5 12 12 6 6 22 22 7 7 23 23 9 9 24 24 9 9 25 25 10 10 26 26 12 12 29 29 13 13 30 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 3 9 19 2 9 19 2 9 19 7 10 7 10 4 20 4 20 6 11 6 11 3 20 3 20 12 13 12 13 12 13 4 11 4 11 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 15 26 15 26 14 27 14 27 18 29 18 29 18 30 18 30 11 27 11 27 1 17 1 17 1 16 1 16 58.6887 -179.1711 -59.8114 -146.5508 89.8523 -30.4447 33.4533 -90.1436 149.5594 -179.9877 0.0064 0.0087 -179.9972 179.9827 0.2803 -0.0138 -179.7162 -0.008 179.9811 179.9253 -0.0856 0.0135 179.7219 -179.92 -0.2116 149.932 -29.9984 -87.3875 92.6821 32.894 -147.0364 -0.0004 -179.9907 -179.9951 0.0146 -179.9949 1.4069 -0.0016 -178.5999 179.9977 -0.0172 -0.0147 179.9704 -179.9285 -1.2517 0.0004 178.6772 179.9423 -0.7184 0.0134 179.3527 -0.0099 -179.6802 178.6078 -1.0625 0.003 179.927 -179.9819 -0.0579 -0.0115 179.7099 -178.7296 0.9919 -0.016 179.8587 -179.3761 0.4987 0.0095 -179.9146 179.6802 -0.2438 179.9543 0.0088 0.2373 -179.7082 -179.9404 0.0051 0.1868 -179.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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= 9316 NPrTT= 47384 LenC2= 8347 LenP2D= 27626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00314 0.00454 0.00869 0.01631 0.01753 0.01992 0.02015 0.02026 0.02054 0.02122 0.02144 0.02146 0.02151 0.02162 0.02164 0.02177 0.02190 0.02195 0.02212 0.02305 0.02398 0.02514 0.02565 0.04259 0.06220 0.06773 0.08562 0.13955 0.14532 0.15400 0.15970 0.15993 0.16002 0.16003 0.16026 0.16044 0.16126 0.16352 0.17507 0.17831 0.20462 0.21127 0.21999 0.22435 0.22539 0.22899 0.23539 0.24274 0.24870 0.25178 0.25596 0.27734 0.31626 0.34224 0.34640 0.35070 0.35082 0.35175 0.35207 0.35531 0.35731 0.35824 0.36274 0.36741 0.39126 0.41138 0.42029 0.42403 0.43010 0.43575 0.44071 0.44176 0.44973 0.45036 0.46506 0.46562 0.47202 0.48153 0.49514 0.50174 0.53123 0.56154 0.56719 RFO step: Lambda=-2.22897203D-07. 1 2 3 0.00285029 0.00000368 0.00000000 0.00000223 0.00000062 0.00000062 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 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 3.41700 2.71156 1.86951 2.88797 2.68423 2.56534 2.67263 2.57073 1.93053 2.87662 2.09420 2.69743 2.66522 2.66195 2.05327 2.68016 2.67280 2.66272 2.06714 2.66254 2.06660 2.66421 2.07326 2.66929 2.06572 2.69580 2.06725 2.06704 2.66873 2.06639 2.66350 2.06646 1.96362 2.20044 2.17549 1.89879 1.91169 2.19734 2.17411 1.89760 1.91887 1.96614 1.91876 1.81919 1.94034 1.86013 2.30469 2.11832 1.84606 2.30540 2.13172 1.90805 2.17784 2.19729 2.08525 2.10438 2.09343 2.03479 2.14241 2.10597 2.03036 2.13517 2.11766 2.10042 2.10859 2.07408 2.09697 2.08725 2.09870 2.12668 2.07966 2.07684 2.12450 2.08105 2.07764 2.07451 2.10847 2.10016 2.07844 2.10396 2.10075 2.07748 2.08312 2.12256 1.54304 -2.63881 -0.46422 -1.52189 2.65990 0.57887 1.46437 -0.63703 -2.71806 3.01650 -0.13483 0.00976 -3.14157 -3.01751 0.12572 -0.00839 3.13484 0.00248 -3.13762 3.13472 -0.00538 0.00365 -3.13961 -3.12874 0.01118 3.02098 -0.10371 -1.17371 1.98478 0.83158 -2.29311 -0.00732 3.13296 -3.14044 -0.00016 -3.13234 0.00384 -0.00168 3.13449 -3.14107 0.00025 0.00223 -3.13964 -3.13113 -0.00424 -0.00633 3.12056 3.13311 0.01621 0.00850 -3.10840 0.00144 3.14120 -3.13486 0.00490 -0.00247 3.14013 3.13939 -0.00120 -0.00192 3.12941 -3.12909 0.00224 -0.00238 -3.13399 3.11436 -0.01725 0.00068 3.14127 -3.13909 0.00150 3.14108 0.00820 0.00971 -3.12318 -3.13892 -0.00607 -0.00729 3.12557 0.00003 0.00017 -0.00001 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00007 0.00009 0.00000 0.00000 0.00001 0.00000 0.00006 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00012 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00001 0.00005 0.00000 0.00007 0.00001 0.00003 0.00000 -0.00012 0.00030 0.00000 0.00004 0.00003 0.00000 0.00010 0.00006 -0.00008 0.00002 0.00004 0.00001 0.00000 -0.00005 0.00003 0.00014 0.00000 -0.00017 0.00044 -0.00034 0.00000 -0.00001 0.00002 -0.00001 -0.00007 0.00003 -0.00006 -0.00004 -0.00004 0.00017 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00012 0.00000 -0.00013 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00010 0.00000 -0.00010 0.00002 0.00011 -0.00012 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00010 0.00005 0.00007 0.00005 -0.00011 0.00019 -0.00009 -0.00010 -0.00066 -0.00073 -0.00052 -0.00146 -0.00143 -0.00160 -0.00048 -0.00045 -0.00061 0.00050 0.00091 -0.00032 0.00009 -0.00067 -0.00095 0.00022 -0.00006 -0.00018 -0.00019 0.00023 0.00023 -0.00002 0.00026 -0.00043 -0.00014 0.00181 0.00202 0.00172 0.00193 0.00175 0.00196 0.00030 0.00031 -0.00006 -0.00005 -0.00035 -0.00025 0.00011 0.00021 -0.00003 -0.00004 -0.00004 -0.00005 0.00026 0.00016 0.00006 -0.00005 -0.00028 -0.00044 -0.00007 -0.00023 -0.00010 -0.00001 -0.00019 -0.00010 0.00006 0.00009 0.00007 0.00010 -0.00010 0.00007 0.00000 0.00018 0.00011 -0.00002 0.00028 0.00015 0.00001 -0.00002 -0.00008 -0.00010 0.00027 0.00015 0.00010 -0.00002 -0.00028 -0.00016 -0.00014 -0.00002 0.00027 0.00048 -0.00001 -0.00027 0.00007 -0.00003 0.00005 -0.00007 0.00000 -0.00014 -0.00005 -0.00009 0.00003 0.00000 0.00002 0.00002 -0.00013 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00005 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00014 0.00006 0.00000 0.00004 -0.00004 0.00030 -0.00006 -0.00010 0.00011 -0.00002 -0.00019 -0.00008 0.00001 0.00007 0.00004 0.00002 -0.00006 -0.00004 0.00002 0.00001 -0.00027 0.00029 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00010 -0.00007 -0.00003 -0.00003 -0.00003 0.00007 -0.00004 0.00006 -0.00002 0.00003 0.00001 -0.00004 -0.00014 -0.00003 0.00017 0.00003 -0.00002 -0.00001 0.00008 -0.00014 0.00006 0.00127 0.00154 0.00117 -0.00058 -0.00075 -0.00056 0.00090 0.00073 0.00092 0.00150 0.00207 0.00021 0.00078 -0.00123 -0.00134 0.00002 -0.00009 0.00037 0.00006 0.00068 0.00038 -0.00024 -0.00014 -0.00056 -0.00045 0.00085 0.00112 0.00125 0.00152 0.00117 0.00144 -0.00034 -0.00008 -0.00084 -0.00057 -0.00013 -0.00011 0.00051 0.00053 0.00052 0.00050 0.00017 0.00015 -0.00032 -0.00013 -0.00059 -0.00040 0.00024 0.00017 0.00051 0.00044 -0.00008 -0.00024 -0.00011 -0.00026 0.00025 0.00010 0.00027 0.00012 0.00033 0.00008 0.00015 -0.00011 -0.00019 0.00009 -0.00012 0.00016 -0.00030 -0.00015 -0.00015 0.00000 -0.00017 -0.00001 0.00009 0.00025 0.00010 -0.00006 -0.00018 -0.00034 0.00019 0.00060 0.00001 -0.00032 0.00003 -0.00002 0.00007 -0.00001 0.00000 -0.00009 -0.00004 -0.00002 0.00004 0.00003 0.00001 -0.00010 0.00017 -0.00003 0.00001 0.00001 0.00000 0.00012 0.00011 -0.00009 -0.00004 0.00004 0.00001 0.00000 -0.00013 0.00000 0.00012 0.00001 -0.00014 0.00041 -0.00020 0.00006 -0.00001 0.00006 -0.00005 0.00023 -0.00003 -0.00017 0.00007 -0.00006 -0.00002 -0.00005 0.00001 0.00005 0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00000 -0.00015 0.00029 -0.00015 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00019 -0.00007 -0.00013 -0.00002 0.00007 -0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00009 -0.00013 0.00022 0.00010 0.00003 -0.00013 0.00027 -0.00023 -0.00004 0.00061 0.00082 0.00064 -0.00204 -0.00218 -0.00215 0.00042 0.00028 0.00031 0.00200 0.00298 -0.00011 0.00086 -0.00190 -0.00229 0.00023 -0.00015 0.00018 -0.00012 0.00092 0.00061 -0.00026 0.00013 -0.00098 -0.00059 0.00266 0.00314 0.00297 0.00345 0.00292 0.00340 -0.00004 0.00023 -0.00089 -0.00062 -0.00048 -0.00036 0.00062 0.00074 0.00048 0.00045 0.00014 0.00010 -0.00006 0.00003 -0.00053 -0.00045 -0.00003 -0.00027 0.00045 0.00021 -0.00018 -0.00025 -0.00030 -0.00036 0.00031 0.00019 0.00034 0.00022 0.00023 0.00015 0.00015 0.00007 -0.00008 0.00007 0.00017 0.00031 -0.00029 -0.00017 -0.00023 -0.00011 0.00010 0.00014 0.00018 0.00023 -0.00018 -0.00022 -0.00032 -0.00036 3.41719 2.71216 1.86952 2.88765 2.68426 2.56531 2.67270 2.57072 1.93053 2.87653 2.09416 2.69741 2.66526 2.66198 2.05329 2.68006 2.67297 2.66270 2.06714 2.66255 2.06659 2.66433 2.07338 2.66920 2.06567 2.69584 2.06726 2.06704 2.66860 2.06639 2.66363 2.06647 1.96348 2.20085 2.17529 1.89885 1.91168 2.19741 2.17406 1.89783 1.91883 1.96597 1.91883 1.81913 1.94032 1.86008 2.30470 2.11837 1.84609 2.30543 2.13166 1.90803 2.17786 2.19729 2.08510 2.10468 2.09328 2.03478 2.14242 2.10598 2.03038 2.13515 2.11766 2.10062 2.10852 2.07395 2.09696 2.08732 2.09865 2.12666 2.07970 2.07682 2.12451 2.08107 2.07761 2.07441 2.10834 2.10038 2.07853 2.10398 2.10062 2.07775 2.08288 2.12252 1.54365 -2.63799 -0.46358 -1.52392 2.65772 0.57671 1.46480 -0.63674 -2.71775 3.01850 -0.13186 0.00964 -3.14071 -3.01941 0.12344 -0.00816 3.13469 0.00266 -3.13774 3.13564 -0.00477 0.00339 -3.13948 -3.12973 0.01059 3.02364 -0.10057 -1.17074 1.98823 0.83450 -2.28971 -0.00736 3.13319 -3.14133 -0.00078 -3.13282 0.00348 -0.00106 3.13524 -3.14058 0.00071 0.00236 -3.13953 -3.13118 -0.00422 -0.00685 3.12011 3.13308 0.01594 0.00894 -3.10820 0.00126 3.14095 -3.13516 0.00454 -0.00216 3.14031 3.13973 -0.00098 -0.00168 3.12956 -3.12894 0.00231 -0.00245 -3.13392 3.11453 -0.01694 0.00038 3.14109 -3.13931 0.00139 3.14118 0.00834 0.00989 -3.12295 -3.13910 -0.00629 -0.00761 3.12520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000026 0.009706 0.002850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.612297e-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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 28 5 6 8 7 8 21 9 19 7 10 11 20 12 13 14 22 15 23 16 24 17 25 15 26 27 18 29 18 30 1.8082 1.4349 0.9893 1.5282 1.4204 1.3575 1.4143 1.3604 1.0216 1.5222 1.1082 1.4274 1.4104 1.4086 1.0865 1.4183 1.4144 1.4091 1.0939 1.409 1.0936 1.4098 1.0971 1.4125 1.0931 1.4266 1.0939 1.0938 1.4122 1.0935 1.4095 1.0935 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 6 7 7 8 2 2 2 3 3 9 3 3 7 4 4 6 3 3 4 5 5 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 6 8 8 8 21 21 3 9 19 9 19 19 7 10 10 6 11 11 4 20 20 12 13 13 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 29 29 18 30 30 16 17 17 112.5069 126.076 124.6463 108.7925 109.5317 125.8986 124.5674 108.7247 109.9429 112.6514 109.937 104.2321 111.1733 106.5777 132.049 121.371 105.7717 132.0899 122.1383 109.3235 124.7808 125.8957 119.4762 120.5723 119.9444 116.5848 122.7512 120.6634 116.331 122.3361 121.3329 120.3455 120.8132 118.8361 120.1477 119.5906 120.2466 121.85 119.1559 118.994 121.7248 119.2353 119.0398 118.8605 120.8066 120.3304 119.0857 120.5478 120.364 119.0307 119.3539 121.6135 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 28 6 6 6 8 8 8 5 5 8 8 5 5 6 6 8 8 21 21 7 7 21 21 2 2 3 3 19 19 3 3 10 10 3 3 7 7 4 4 6 6 5 5 13 13 5 5 12 12 6 6 22 22 7 7 23 23 9 9 24 24 9 9 25 25 10 10 26 26 12 12 29 29 13 13 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 3 9 19 2 9 19 2 9 19 7 10 7 10 4 20 4 20 6 11 6 11 3 20 3 20 12 13 12 13 12 13 4 11 4 11 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 15 26 15 26 14 27 14 27 18 29 18 29 18 30 18 30 11 27 11 27 1 17 1 17 1 16 1 88.4098 -151.1925 -26.5979 -87.1976 152.401 33.1666 83.9024 -36.499 -155.7334 172.8327 -7.7254 0.5592 -179.9989 -172.8908 7.2033 -0.4808 179.6133 0.1421 -179.7722 179.6063 -0.308 0.2092 -179.8862 -179.2638 0.6408 173.0893 -5.9424 -67.2487 113.7197 47.6462 -131.3855 -0.4195 179.5053 -179.9341 -0.0093 -179.4699 0.2198 -0.0964 179.5933 -179.9699 0.0146 0.1276 -179.888 -179.4003 -0.243 -0.3625 178.7948 179.514 0.9288 0.4869 -178.0983 0.0823 179.9774 -179.6143 0.2808 -0.1416 179.916 179.8738 -0.0686 -0.1098 179.3019 -179.2836 0.1281 -0.1362 -179.5644 178.4396 -0.9886 0.0388 179.9813 -179.8565 0.086 179.9707 0.4698 0.5561 -178.9448 -179.8468 -0.3476 -0.4176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.666143 0.000000 6.628396 2.360852 0.000000 7.918186 4.069243 2.163808 0.000000 6.002227 1.425372 1.450043 3.562623 0.000000 7.168453 3.621738 1.379858 2.219627 2.519899 0.000000 7.968645 4.495394 2.219594 1.379729 3.631313 1.397000 0.000000 7.138449 2.798750 1.337030 1.336872 2.464980 2.223545 2.223385 0.000000 4.491454 2.433540 2.417122 4.299261 1.510774 3.300551 4.365160 3.252909 0.000000 7.327214 4.405130 2.523861 3.553327 3.149935 1.389912 2.443641 3.587200 3.761182 0.000000 8.874648 5.837920 3.553161 2.523705 4.906180 2.443391 1.389816 3.586951 5.571082 2.891228 0.000000 4.000166 3.657419 3.211612 5.042437 2.500140 3.597668 4.764398 4.240736 1.385255 3.579653 5.745099 0.000000 4.000103 2.800739 3.258608 4.757741 2.499979 4.337783 5.155040 3.621575 1.385318 5.016409 6.420404 2.415973 0.000000 8.283899 5.744752 3.707714 4.098833 4.526030 2.363057 2.748808 4.529310 5.080013 1.402280 2.458902 4.769578 6.287907 0.000000 8.992216 6.337530 4.098728 3.707573 5.233531 2.748584 2.363040 4.529150 5.835233 2.458884 1.402214 5.709996 6.882912 1.411116 0.000000 2.703371 4.786489 4.440284 6.060324 3.781871 4.805207 5.837183 5.300364 2.399175 4.760845 6.737723 1.394896 2.789626 5.798039 6.686693 0.000000 2.703409 4.168765 4.474324 5.825436 3.781795 5.381634 6.160012 4.819217 2.399284 5.917347 7.321867 2.789791 1.394856 7.099602 7.712311 2.415920 0.000000 1.721028 4.991215 4.956705 6.401742 4.281199 5.576679 6.457216 5.542080 2.770426 5.810851 7.463122 2.416069 2.415972 6.887996 7.625554 1.394842 1.394879 0.000000 6.453599 2.020334 2.090944 4.214433 1.096133 2.687600 3.983401 3.296454 2.144288 2.855808 5.103431 2.640546 3.340357 4.239804 5.167846 4.006465 4.498633 4.762861 0.000000 7.170303 2.663335 2.162100 2.146876 2.819622 3.267493 3.260899 1.077763 3.478472 4.598789 4.589083 4.673241 3.460699 5.598240 5.594287 5.623094 4.664306 5.619427 3.781939 0.000000 8.565169 4.839052 3.141995 1.016317 4.492265 3.203105 2.133719 2.092185 5.173899 4.491394 2.891499 5.960132 5.461507 4.869851 4.236738 6.896576 6.470354 7.122773 5.193014 2.540654 0.000000 6.993007 4.269361 2.890447 4.392031 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97466 1.00960 1.09366 0.92396 1.78958 1.79904 1.79987 0.22785 0.22697 0.22731 0.76200 0.88364 0.88951 0.65054 0.83637 0.88262 1.13232 0.85940 0.94652 0.92362 1.15063 0.99776 1.31015 0.36090 0.24220 0.48434 1.15916 0.83085 0.83998 0.66798 1.04777 1.03099 1.04714 0.17076 0.16839 0.14909 1.15908 0.83109 0.83591 0.71225 1.04362 1.04197 1.06826 0.19204 0.20187 0.26126 1.17435 0.81395 0.74660 0.66826 0.86239 0.79477 0.91888 0.11941 0.05227 0.18159 1.17420 0.81392 0.76585 0.27133 0.83962 0.88244 0.93276 -0.01550 -0.00301 0.01964 1.17423 0.81393 0.76501 0.28346 0.93967 0.83552 0.86997 0.00704 0.01127 0.06364 1.17427 0.81422 0.77902 0.40925 0.85455 0.93283 0.81818 0.08952 0.12771 0.09700 1.17426 0.81396 0.75319 0.32377 0.86471 0.92305 0.85857 -0.08012 -0.19564 0.04778 1.17430 0.81408 0.75369 0.51370 0.89865 0.86411 0.88612 0.15503 0.07903 0.16785 1.17431 0.81411 0.75214 0.53964 0.87410 0.87294 0.89713 0.12631 0.08489 0.18092 1.17432 0.81400 0.75303 0.52914 0.89462 0.91871 0.83390 0.16206 0.06159 0.23082 1.17433 0.81400 0.75269 0.54464 0.87842 0.94908 0.81523 0.06632 0.19063 0.16233 1.17441 0.81409 0.75984 0.55007 0.84836 0.89377 0.86715 0.04636 0.15353 0.10974 1.17441 0.81412 0.76159 0.53577 0.88603 0.87772 0.84452 0.14380 0.09636 0.05173 1.17435 0.81404 0.75422 0.51257 0.87034 0.94861 0.81426 0.01563 0.17545 0.11721 1.17435 0.81403 0.75442 0.51573 0.89859 0.90328 0.82971 0.12753 -0.03694 0.20175 1.17438 0.81397 0.75502 0.62438 0.82764 0.92419 0.84756 0.03094 0.02971 0.16010 0.51820 0.19892 0.50032 0.15930 0.47974 0.14249 0.51587 0.21808 0.51312 0.21129 0.52140 0.25446 0.51533 0.22167 0.51287 0.21974 0.51264 0.21665 0.49303 0.13727 0.51314 0.21410 0.51307 0.21416 -8.8165 -3.1199 1.4591 9.4654 -76.9823 -85.0323 -93.1630 1.1591 -6.8953 -11.9462 8.0769 0.0269 -8.1038 1.1591 -6.8953 -11.9462 -200.9432 -48.5055 -11.0925 -75.3801 6.9098 50.4152 -70.3217 -29.7830 -6.1250 4.7693 -5108.3480 -1203.6488 -585.6793 -325.8576 -229.1721 -132.6261 -72.4537 -153.9087 -52.2760 -989.0133 -941.3096 -267.5668 -84.2997 -22.5086 -15.1713 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 0 247.61559999999986 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.772939 0.000000 6.816257 2.408814 0.000000 7.782614 4.280754 2.217124 0.000000 6.138379 1.434895 1.528249 3.687196 0.000000 8.137909 3.315809 1.420432 2.266095 2.628636 0.000000 8.677585 4.371056 2.283009 1.414296 3.767029 1.427417 0.000000 6.607012 3.223771 1.357519 1.360371 2.556812 2.258945 2.266565 0.000000 4.616253 2.422018 2.497856 4.262531 1.522242 3.820162 4.721883 2.944963 0.000000 9.057507 3.839652 2.586564 3.614249 3.273963 1.410372 2.474411 3.646038 4.627010 0.000000 10.019762 5.590716 3.631891 2.579784 5.053786 2.482148 1.408642 3.651256 6.087729 2.910996 0.000000 4.092749 3.740606 3.119430 4.610832 2.540360 4.264673 5.060994 3.446920 1.418281 5.027536 6.353114 0.000000 4.098036 2.737424 3.547852 5.061832 2.551057 4.934015 5.724289 3.703328 1.414387 5.799457 7.122322 2.452476 0.000000 10.334468 5.150278 3.783165 4.167620 4.659243 2.398601 2.784341 4.597584 5.984975 1.409052 2.476702 6.299049 7.158182 0.000000 10.761788 5.884322 4.183964 3.773149 5.383353 2.793453 2.393760 4.600575 6.595519 2.478294 1.408955 6.861716 7.721958 1.426558 0.000000 2.782513 4.870809 4.416961 5.630484 3.840969 5.607444 6.268008 4.479117 2.453481 6.424485 7.562054 1.409842 2.836580 7.670120 8.163481 0.000000 2.784749 4.147697 4.730406 6.005978 3.848389 6.134457 6.816928 4.678951 2.450002 7.048583 8.221687 2.831781 1.412530 8.394076 8.902458 2.463283 0.000000 1.808198 5.012023 5.062326 6.235118 4.330211 6.397183 7.032641 4.986745 2.808058 7.294981 8.396863 2.429834 2.432584 8.597987 9.078240 1.412230 1.409466 0.000000 6.609681 2.124114 2.096763 4.292066 1.108205 2.713256 4.051808 3.347538 2.182651 2.894721 5.180536 2.782023 3.345818 4.293866 5.243149 4.137446 4.538403 4.834100 0.000000 5.804139 3.430781 2.169386 2.182761 2.872519 3.306581 3.316631 1.086545 2.734022 4.660947 4.669383 3.250628 3.153611 5.672807 5.677130 4.009512 3.928706 4.281906 3.821112 0.000000 8.102375 5.145474 3.195652 1.021592 4.612830 3.257532 2.176751 2.114538 5.018539 4.560069 2.965529 5.294828 5.683443 4.950357 4.316664 6.155272 6.492600 6.686701 5.276329 2.577363 0.000000 8.936360 3.616960 2.956586 4.467997 3.109419 2.203404 3.480005 4.219844 4.482974 1.093881 4.004700 4.915286 5.642826 2.180400 3.468559 6.316121 6.901307 7.167938 2.433536 5.125487 5.459919 0.000000 10.573448 6.472742 4.478080 2.944265 5.961408 3.482383 2.197315 4.216540 6.883947 4.004569 1.093596 7.104503 7.849795 3.471682 2.187144 8.223371 8.877700 9.026979 6.179606 5.126739 2.951694 5.098221 0.000000 4.946597 4.141606 3.042735 4.474239 2.756047 3.886842 4.693815 3.529456 2.193018 4.501347 5.860471 1.097124 3.451825 5.677086 6.256359 2.164109 3.928760 3.420293 2.667172 3.622704 5.204788 4.413035 6.638036 0.000000 4.963005 2.340769 3.771388 5.263078 2.752141 5.088679 5.883536 3.956436 2.173099 5.907757 7.252962 3.440334 1.093131 7.247853 7.824224 3.929409 2.178474 3.427527 3.619013 3.463875 5.884785 5.735169 7.983069 4.353275 0.000000 11.129641 5.826881 4.719795 5.260179 5.399057 3.396253 3.877927 5.636960 6.758043 2.164268 3.452934 7.052283 7.942885 1.093941 2.178222 8.431288 9.193763 9.389865 4.871091 6.699963 6.040814 2.499924 4.357372 6.381672 8.010566 0.000000 11.814761 6.933229 5.276551 4.712085 6.467402 3.886897 3.392582 5.640863 7.685212 3.454290 2.164950 7.915115 8.815458 2.178631 1.093829 9.203836 9.992679 10.147486 6.285995 6.705965 5.123179 4.351912 2.511943 7.265262 8.905545 2.487777 0.000000 7.663717 0.989301 2.857630 4.719472 2.030868 3.374177 4.530177 3.853436 3.258353 3.551186 5.588854 4.477285 3.663816 4.790661 5.664217 5.679360 5.061274 5.899583 2.286706 4.244818 5.630372 3.182148 6.531214 4.722272 3.219710 5.330203 6.658033 0.000000 2.912486 5.859191 5.156853 6.207503 4.721269 6.215702 6.804604 5.190862 3.449033 6.976682 8.013903 2.182302 3.929948 8.139994 8.596201 1.093486 3.450280 2.179393 4.873966 4.780528 6.674705 6.886018 8.632657 2.499107 5.022684 8.869816 9.591293 6.623292 0.000000 2.918008 4.775842 5.624786 6.798488 4.731003 7.038300 7.678153 5.491418 3.444075 7.968528 9.086690 3.925229 2.182015 9.314680 9.804304 3.450996 1.093526 2.177294 5.467157 4.658689 7.214740 7.813847 9.707558 5.022125 2.519011 10.117864 10.894368 5.669119 4.348322 0.000000 1.0736860 0.1603797 0.1539508 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= 206 206 206 206 206 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 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 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 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= 9316 NPrTT= 47384 LenC2= 8156 LenP2D= 26837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.92337089202 -1183.56147470504 0.361896186977 -1184.08652848024 -0.525053775193 -1184.19068370201 -0.104155221770 -1184.19263371565 -0.001950013642 -1184.20387457292 -0.011240857273 -1184.20425414317 -0.000379570253 -1184.20441566264 -0.000161519463 -1184.20443364577 -0.000017983132 -1184.20443738849 -0.000003742724 -1184.20461283555 -0.000175447052 -1184.20461298923 -0.000000153686 -1184.20461300086 -0.000000011622 -1184.20461322209 -0.000000221234 -1184.20461323131 -0.000000009220 -1184.20461323269 -0.000000001384 -1184.20461323274 -0.000000000044 -1184.20461323276 -0.000000000028 -1184.20461323 18 1.180726064928e+03 -5.452958939597e+03 1.741642947295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 4160749568 MDV= 3905698828 LenX= 3905698828 LenY= 3905653443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46867400e+00 -1.22744737e+00 5.74051653e-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 17 8 7 7 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 0.032301352 0.019079064 0.014440882 0.013488868 -0.006593272 0.018161130 0.000174196 -0.011003586 -0.006244831 -0.013057152 -0.011562742 0.024280307 0.025517135 0.006880461 -0.024591690 0.001802724 0.010104728 -0.009464472 -0.015322299 0.008496088 0.008332123 0.008715763 -0.017270217 0.008225419 -0.015910403 -0.019028266 -0.012379246 -0.005905820 0.008384959 -0.004897791 -0.005794832 0.006470165 -0.000333613 0.003604669 0.011147423 -0.003424943 0.008343441 -0.007246140 0.012454219 0.004088035 0.003731883 -0.008308700 -0.008370908 0.001721540 0.006963349 -0.001880546 0.014902911 -0.004879325 0.006233490 -0.010702088 0.008035519 -0.018153705 -0.010245228 -0.008139037 -0.008852096 0.012703901 -0.001902513 0.004666962 -0.004028312 -0.000969145 -0.001170815 -0.002477935 0.003444010 0.003889677 0.002559866 -0.005425995 -0.005987790 0.000508177 0.005264724 -0.004278705 0.003712162 -0.004971849 -0.000948393 -0.006130705 -0.002484710 -0.000619012 0.003424734 -0.002398099 -0.003067432 0.002747829 0.000612912 -0.010927166 -0.014255301 -0.012052438 0.002712124 0.004735653 -0.000071472 0.004708640 -0.000767754 0.002725275 0.032301352 0.010116730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.22708487599 -1184.22741696414 -0.000332088152 -1184.22740959589 0.000007368247 -1184.22741989876 -0.000010302864 -1184.22740666474 0.000013234016 -1184.22740607344 0.000000591306 -1184.22740699811 -0.000000924676 -1184.22740711601 -0.000000117902 -1184.22740714530 -0.000000029287 -1184.22740714553 -0.000000000231 -1184.22740714562 -0.000000000094 -1184.22740714561 0.000000000011 -1184.22740715 12 1.179423373914e+03 -5.369719444123e+03 1.701088658664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 4160749568 MDV= 3905698828 LenX= 3905698828 LenY= 3905653443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.798787 -18.925098 -14.246335 -14.242228 -10.167719 -10.163963 -10.120997 -10.117959 -10.076084 -10.071240 -10.069443 -10.059584 -10.058686 -10.049824 -10.039049 -10.032221 -10.032126 -10.029339 -9.277684 -7.103705 -7.089753 -7.089011 -1.146690 -1.105627 -1.020908 -0.940603 -0.921387 -0.881089 -0.852338 -0.843883 -0.833156 -0.804306 -0.781953 -0.745999 -0.736284 -0.719870 -0.685542 -0.668763 -0.654339 -0.639835 -0.631020 -0.613828 -0.609153 -0.583889 -0.579330 -0.559797 -0.552787 -0.546370 -0.532120 -0.529357 -0.509218 -0.499367 -0.478140 -0.473696 -0.471986 -0.469458 -0.460917 -0.445060 -0.439760 -0.427281 -0.400729 -0.395371 -0.380347 -0.373867 -0.361450 -0.352749 -0.329062 -0.234984 -0.182144 -0.181162 -0.172279 -0.162668 -0.115150 -0.107963 -0.104915 -0.066138 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1.312494 1.334758 1.370919 1.582826 5.781061 5.812715 5.815407 8.715623 22.117332 22.193791 22.287720 22.367364 22.390485 22.419144 22.449249 22.453968 22.485394 22.510861 22.524055 22.576066 22.611749 22.654870 31.285772 31.346858 41.364355 217.617883 137.016852 29.117180 22.044211 22.043846 15.955085 15.960529 15.954023 15.953323 15.956521 15.954850 15.955134 15.955987 15.956087 15.954001 15.954634 15.954563 15.954761 15.954624 21.398241 20.478898 20.497693 20.498182 1.857019 2.446565 2.177122 1.579218 1.724276 2.153087 1.754817 1.741809 1.894377 1.622239 1.908388 1.568085 1.766453 1.758258 1.449323 1.379693 1.673782 1.652064 1.650152 1.329366 1.339776 1.369674 1.339053 1.464250 1.253409 1.417449 1.515529 1.539373 1.604968 1.226999 1.419449 1.521301 1.195373 1.386399 1.228880 1.846033 1.813932 1.616893 2.234833 1.714386 1.273187 1.411294 2.404951 1.156172 1.862809 1.764036 1.642670 1.606538 1.615236 1.429315 1.388522 2.159306 1.971900 1.673434 1.528279 1.849232 1.856142 1.912685 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16.512519 16.578472 34.863202 57.408734 57.405950 57.400052 57.406605 57.408737 57.403664 57.407170 57.401247 57.396553 57.395756 57.390984 57.396421 57.382299 57.382804 80.069595 80.075141 105.848286 561.925057 1.179423373914D+03 PT7991.700S 2017-05-16T04:11:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O N N 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 0.054982 -0.407841 -0.112116 -0.347351 -0.332475 0.318745 0.236253 -0.096551 0.516483 -0.306551 -0.316506 -0.372195 -0.347660 -0.217321 -0.186045 -0.196664 -0.182447 -0.187892 0.282879 0.340386 0.377764 0.266057 0.275589 0.224140 0.263008 0.267390 0.270712 0.369702 0.272760 0.272763 1.00000 -10.16396 -10.12100 -10.11796 -10.07608 -10.07124 -10.06944 -10.05958 -10.05869 -10.04982 -10.03905 -10.03222 -10.03213 -10.02934 -9.27768 -7.10370 -7.08975 -7.08901 -1.14669 -1.10563 -1.02091 -0.94060 -0.92139 -0.88109 -0.85234 -0.84388 -0.83316 -0.80431 -0.78195 -0.74600 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0.00983 -0.05245 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22399 0.97492 1.00996 1.09473 0.92717 1.78576 1.80335 1.79804 0.22851 0.22693 0.22785 0.70864 0.93458 0.86143 0.61863 0.94578 0.87342 1.13232 0.85946 0.94624 0.90682 1.25006 1.06580 1.13589 0.44986 0.32489 0.32837 1.15930 0.83083 0.83803 0.72040 1.00193 1.07043 0.99110 0.13347 0.35630 0.05194 1.15914 0.83110 0.83345 0.73760 0.99004 1.09878 1.03423 0.10989 0.38081 0.20888 1.17450 0.81393 0.74856 0.66120 0.85108 0.81649 0.84704 0.12872 0.06941 0.14286 1.17429 0.81399 0.76267 0.32781 0.79830 0.85864 0.95258 -0.08450 0.16346 -0.06831 1.17431 0.81401 0.76298 0.32694 0.92722 0.84328 0.83122 -0.07704 0.16172 -0.01810 1.17437 0.81421 0.78435 0.41008 0.91184 0.81218 0.84303 0.05111 0.13940 0.07779 1.17431 0.81399 0.74640 0.41678 0.86133 0.92392 0.83166 -0.10151 -0.16466 0.15386 1.17434 0.81411 0.75133 0.53983 0.91961 0.79703 0.91354 0.09262 0.19473 0.11700 1.17435 0.81414 0.75246 0.54637 0.88717 0.79352 0.94426 0.05002 0.19161 0.14821 1.17437 0.81404 0.75062 0.54878 0.90148 0.91646 0.79875 0.14138 0.11434 0.19436 1.17439 0.81403 0.75386 0.56582 0.88130 0.93983 0.78890 0.03689 0.20583 0.19019 1.17443 0.81412 0.75995 0.55083 0.89712 0.76844 0.92924 0.01134 0.20309 0.09209 1.17444 0.81414 0.76136 0.54294 0.94589 0.76359 0.88505 0.13649 0.19099 -0.03061 1.17439 0.81408 0.75517 0.53024 0.87920 0.93359 0.80069 0.00704 0.11056 0.18903 1.17439 0.81407 0.75444 0.53670 0.90370 0.91839 0.79119 0.09948 0.04129 0.15289 1.17452 0.81398 0.75310 0.65747 0.78527 0.94439 0.80110 0.00506 0.01632 0.18005 0.51190 0.22964 0.49710 0.17082 0.47714 0.14618 0.51041 0.23049 0.50804 0.22073 0.51336 0.23922 0.50826 0.19190 0.51010 0.22563 0.50988 0.22303 0.47813 0.13410 0.50866 0.21534 0.50827 0.21452 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 Cl O N N 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 0.012467 -0.399707 -0.153723 -0.383925 -0.253789 0.301062 0.253472 -0.018368 0.343916 -0.314134 -0.302118 -0.354589 -0.351048 -0.200650 -0.184263 -0.193986 -0.186527 -0.131255 0.258465 0.332079 0.376682 0.259099 0.271233 0.247419 0.299836 0.264278 0.267095 0.387771 0.275998 0.277211 1.00000 -3.09457333e+00 -1.32005216e-01 3.58175395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8656 -0.3355 0.9104 7.9252 -70.0339 -102.1708 -83.6332 -5.9734 -2.8153 -4.3843 15.2454 -16.8915 1.6461 -5.9734 -2.8153 -4.3843 -297.3035 4.4459 -42.8403 -22.8993 23.2818 -0.5460 -102.1225 -9.8434 -14.6689 18.1620 -6516.3237 -589.9758 -756.7156 -77.2215 -494.4402 206.3313 -4.7251 -512.4046 -34.8924 -1234.4407 -1268.5976 -226.6697 -55.0293 -128.1685 73.3819 0 -1184.2274071 6.564E-9 4.659E-5 11.3345987,-12.5584111,1.2238124,-4.441069,-2.0930843,-3.2596135 C01 [X(C14H12Cl1N2O1)] -3.895573 -0.0509988 0.1137003 @ 0.000035091 -0.000030727 0.000017918 -0.000029842 -0.000156848 -0.000081078 -0.000013602 -0.000040330 -0.000117483 0.000018532 -0.000004959 0.000014589 0.000011463 0.000183016 0.000137898 -0.000008292 0.000064370 0.000044382 0.000004191 0.000014656 -0.000015445 0.000039688 0.000028535 0.000022430 -0.000071000 0.000055617 -0.000007716 -0.000005447 -0.000011979 -0.000017152 -0.000008435 -0.000002169 0.000005433 -0.000038361 -0.000096084 -0.000047335 0.000104176 -0.000052979 0.000030286 0.000005145 -0.000002543 -0.000011903 -0.000011567 -0.000002231 0.000001065 0.000086069 -0.000046308 0.000052181 -0.000062443 -0.000067696 -0.000033306 -0.000047125 0.000127983 0.000016488 0.000001016 0.000006325 0.000026178 0.000000751 -0.000013480 -0.000000188 -0.000005651 -0.000028921 -0.000007017 -0.000005358 -0.000003331 -0.000003454 0.000000322 -0.000004448 -0.000001242 -0.000024789 0.000023816 -0.000002365 0.000013941 0.000019457 -0.000001413 -0.000000473 0.000009035 -0.000001505 0.000002390 0.000008973 -0.000002848 0.000013581 0.000010790 -0.000005989 -0.000020922 0.000008107 -0.000007516 0.000016952 0.000004353 -0.000003891 247.61559999999986 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051212 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 1 1 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10536.inp" -scrdir="/scratch/" chk=000051212-Freq.chk nprocshared=8 mem=31GB #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 000051212 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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| 0.000167 0.000057 0.099747 0.031413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.916800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.9800162871 212 492 212 67 67 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 0 247.61559999999986 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.772939 0.000000 6.816257 2.408815 0.000000 7.782615 4.280754 2.217124 0.000000 6.138379 1.434896 1.528249 3.687196 0.000000 8.137909 3.315809 1.420432 2.266095 2.628636 0.000000 8.677585 4.371056 2.283009 1.414296 3.767029 1.427417 0.000000 6.607013 3.223771 1.357519 1.360371 2.556811 2.258945 2.266565 0.000000 4.616254 2.422017 2.497855 4.262530 1.522241 3.820162 4.721883 2.944962 0.000000 9.057507 3.839652 2.586564 3.614249 3.273963 1.410372 2.474411 3.646038 4.627009 0.000000 10.019762 5.590717 3.631891 2.579784 5.053787 2.482148 1.408643 3.651256 6.087729 2.910996 0.000000 4.092750 3.740606 3.119429 4.610832 2.540359 4.264673 5.060994 3.446920 1.418281 5.027536 6.353115 0.000000 4.098036 2.737423 3.547852 5.061832 2.551057 4.934015 5.724289 3.703328 1.414387 5.799457 7.122322 2.452476 0.000000 10.334468 5.150279 3.783166 4.167619 4.659243 2.398600 2.784340 4.597584 5.984975 1.409052 2.476701 6.299049 7.158182 0.000000 10.761788 5.884322 4.183964 3.773149 5.383353 2.793453 2.393760 4.600575 6.595518 2.478293 1.408954 6.861716 7.721958 1.426558 0.000000 2.782513 4.870809 4.416960 5.630484 3.840969 5.607444 6.268008 4.479117 2.453482 6.424485 7.562054 1.409842 2.836580 7.670120 8.163480 0.000000 2.784749 4.147697 4.730405 6.005978 3.848389 6.134457 6.816928 4.678951 2.450002 7.048583 8.221687 2.831780 1.412530 8.394076 8.902457 2.463283 0.000000 1.808198 5.012023 5.062326 6.235117 4.330210 6.397183 7.032640 4.986744 2.808058 7.294981 8.396863 2.429833 2.432584 8.597986 9.078239 1.412229 1.409466 0.000000 6.609681 2.124114 2.096763 4.292067 1.108206 2.713256 4.051809 3.347539 2.182651 2.894721 5.180537 2.782023 3.345818 4.293866 5.243149 4.137446 4.538403 4.834100 0.000000 5.804139 3.430781 2.169385 2.182762 2.872519 3.306581 3.316631 1.086545 2.734021 4.660947 4.669383 3.250628 3.153611 5.672807 5.677129 4.009512 3.928706 4.281906 3.821113 0.000000 8.102375 5.145474 3.195652 1.021592 4.612829 3.257533 2.176751 2.114538 5.018538 4.560069 2.965530 5.294827 5.683442 4.950357 4.316664 6.155272 6.492599 6.686700 5.276329 2.577363 0.000000 8.936361 3.616960 2.956587 4.467997 3.109419 2.203403 3.480005 4.219844 4.482973 1.093882 4.004701 4.915286 5.642826 2.180401 3.468560 6.316121 6.901306 7.167937 2.433536 5.125487 5.459919 0.000000 10.573448 6.472743 4.478081 2.944265 5.961408 3.482383 2.197315 4.216540 6.883947 4.004570 1.093597 7.104503 7.849795 3.471681 2.187144 8.223371 8.877700 9.026978 6.179607 5.126739 2.951694 5.098221 0.000000 4.946598 4.141607 3.042734 4.474239 2.756047 3.886842 4.693815 3.529456 2.193018 4.501347 5.860471 1.097125 3.451825 5.677086 6.256359 2.164110 3.928760 3.420293 2.667172 3.622704 5.204787 4.413034 6.638036 0.000000 4.963006 2.340768 3.771387 5.263077 2.752140 5.088679 5.883536 3.956435 2.173098 5.907756 7.252962 3.440333 1.093130 7.247853 7.824223 3.929408 2.178474 3.427527 3.619013 3.463875 5.884785 5.735169 7.983068 4.353274 0.000000 11.129642 5.826881 4.719795 5.260179 5.399058 3.396253 3.877927 5.636960 6.758043 2.164268 3.452933 7.052283 7.942885 1.093941 2.178222 8.431288 9.193763 9.389864 4.871091 6.699963 6.040814 2.499924 4.357372 6.381672 8.010565 0.000000 11.814762 6.933230 5.276552 4.712085 6.467403 3.886897 3.392582 5.640863 7.685212 3.454291 2.164950 7.915116 8.815459 2.178631 1.093830 9.203837 9.992679 10.147486 6.285996 6.705966 5.123180 4.351912 2.511943 7.265262 8.905546 2.487777 0.000000 7.663718 0.989301 2.857630 4.719472 2.030869 3.374177 4.530177 3.853436 3.258352 3.551186 5.588854 4.477285 3.663816 4.790661 5.664217 5.679360 5.061274 5.899582 2.286706 4.244818 5.630372 3.182149 6.531214 4.722272 3.219710 5.330203 6.658034 0.000000 2.912486 5.859191 5.156853 6.207503 4.721268 6.215701 6.804604 5.190862 3.449033 6.976681 8.013903 2.182302 3.929947 8.139993 8.596200 1.093486 3.450279 2.179392 4.873965 4.780529 6.674705 6.886017 8.632658 2.499107 5.022683 8.869816 9.591293 6.623292 0.000000 2.918008 4.775842 5.624785 6.798488 4.731002 7.038300 7.678153 5.491418 3.444075 7.968527 9.086690 3.925228 2.182015 9.314680 9.804304 3.450996 1.093526 2.177294 5.467156 4.658689 7.214739 7.813847 9.707558 5.022125 2.519011 10.117863 10.894369 5.669119 4.348321 0.000000 C14H12ClN2O(1+) 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 0 247.61559999999986 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,8,9,18,7,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s3;s4s6;s3s4;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s1s16s17;s5;s8;s4;s10;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0736861 0.1603797 0.1539508 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= 9316 NPrTT= 47384 LenC2= 8156 LenP2D= 26837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.96836167477 -1183.64278601324 0.325575661525 -1184.14846720468 -0.505681191441 -1184.21312478169 -0.064657577012 -1184.21888050570 -0.005755724003 -1184.22702528130 -0.008144775607 -1184.22734703651 -0.000321755203 -1184.22741080207 -0.000063765567 -1184.22742377354 -0.000012971462 -1184.22741946220 0.000004311334 -1184.22741854436 0.000000917844 -1184.22741999938 -0.000001455017 -1184.22742010522 -0.000000105849 -1184.22742015705 -0.000000051828 -1184.22742016128 -0.000000004231 -1184.22742016161 -0.000000000328 -1184.22742016167 -0.000000000055 -1184.22742016 17 1.179423509411e+03 -5.369719790764e+03 1.701088844904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 4160749568 MDV= 3905698480 LenX= 3905698480 LenY= 3905653095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 5.05D+02 1.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 8.49D+01 1.34D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 6.24D-01 1.12D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 5.37D-04 3.04D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.41D-07 2.92D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.45D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 2.37D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.861 -10.960 132.423 -23.286 4.402 120.743 448.564 -28.662 267.222 -62.708 16.846 244.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.800S 2017-05-16T04:14:40.000+02:00 -100.79878 -18.92510 -14.24635 -14.24222 -10.16772 -10.16396 -10.12099 -10.11795 -10.07609 -10.07123 -10.06944 -10.05958 -10.05868 -10.04983 -10.03904 -10.03222 -10.03213 -10.02934 -9.27768 -7.10370 -7.08975 -7.08901 -1.14669 -1.10562 -1.02091 -0.94060 -0.92139 -0.88109 -0.85233 -0.84388 -0.83315 -0.80431 -0.78195 -0.74600 -0.73628 -0.71987 -0.68555 -0.66876 -0.65434 -0.63983 -0.63102 -0.61383 -0.60915 -0.58389 -0.57933 -0.55979 -0.55278 -0.54637 -0.53212 -0.52936 -0.50922 -0.49937 -0.47814 -0.47369 -0.47198 -0.46946 -0.46091 -0.44506 -0.43976 -0.42728 -0.40073 -0.39537 -0.38035 -0.37386 -0.36145 -0.35275 -0.32907 -0.23498 -0.18215 -0.18115 -0.17228 -0.16267 -0.11515 -0.10796 -0.10491 -0.06615 -0.05488 -0.05348 -0.05126 -0.04212 -0.03086 -0.01422 -0.01138 -0.00366 0.00808 0.01255 0.02404 0.02961 0.04252 0.04498 0.05016 0.06241 0.06702 0.07285 0.08054 0.09385 0.09684 0.09979 0.12842 0.13317 0.13840 0.14326 0.14749 0.15135 0.15327 0.17568 0.17884 0.18492 0.18924 0.19795 0.20763 0.21897 0.22228 0.22697 0.22831 0.23492 0.24243 0.24847 0.25264 0.26384 0.26524 0.26945 0.27549 0.28130 0.28409 0.28995 0.29351 0.30586 0.31012 0.31434 0.32487 0.34296 0.34803 0.35501 0.38906 0.39740 0.41310 0.42599 0.42943 0.44831 0.46162 0.46927 0.47714 0.49355 0.50085 0.51117 0.52252 0.53251 0.55360 0.57726 0.59303 0.60091 0.60413 0.63769 0.65029 0.65885 0.66672 0.68396 0.68920 0.69619 0.73207 0.76390 0.78120 0.78476 0.79355 0.81380 0.82540 0.84046 0.86035 0.89406 0.89425 0.91692 0.92979 0.94091 0.97206 1.00087 1.02484 1.03107 1.05798 1.07479 1.07831 1.12033 1.14831 1.15879 1.22557 1.28901 1.31249 1.33477 1.37092 1.58283 5.78107 5.81278 5.81541 8.71566 22.11734 22.19379 22.28772 22.36737 22.39049 22.41915 22.44925 22.45397 22.48540 22.51087 22.52405 22.57607 22.61175 22.65487 31.28577 31.34686 41.36435 217.61789 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 Cl O N N 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 0.012452 -0.399714 -0.153575 -0.383842 -0.253696 0.301024 0.253438 -0.018451 0.343879 -0.314138 -0.302123 -0.354524 -0.351186 -0.200603 -0.184301 -0.194018 -0.186546 -0.131229 0.258443 0.332036 0.376692 0.259088 0.271254 0.247395 0.299912 0.264235 0.267097 0.387766 0.276008 0.277227 1.00000 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 Cl O N N C C C C C C C C C C C C C C 0.012452 -0.011948 -0.153575 -0.007150 0.004748 0.301024 0.253438 0.313585 0.343879 -0.055050 -0.030869 -0.107129 -0.051273 0.063631 0.082797 0.081990 0.090681 -0.131229 1.00000 -3.82963097e+00 -5.40404313e-01 -4.81091129e-01 2.60861373e+02 -1.09595455e+01 1.32423350e+02 -2.32856488e+01 4.40151901e+00 1.20742634e+02 -11.8471 -4.1350 -0.0011 0.0021 0.0024 1.1830 15.2086 27.6692 44.5059 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 15.0233 27.5893 44.4836 96.4421 131.1385 149.6747 182.4892 219.6211 228.6626 270.0333 291.4864 316.5588 350.3383 406.3214 413.8219 424.7680 462.4290 484.9852 513.5077 545.0429 570.6332 607.6647 623.7686 641.7569 676.9737 698.1422 702.8528 744.2969 758.4214 765.9860 783.0390 813.3641 840.8264 859.8087 864.4254 867.8613 876.3703 957.6400 960.5301 987.4604 1001.8162 1004.2032 1011.0078 1013.3658 1035.3383 1078.2188 1108.0826 1118.0935 1152.0447 1155.0795 1180.7974 1190.0064 1198.6551 1220.7250 1241.0758 1274.5273 1293.9845 1299.9090 1355.7222 1371.9947 1393.5106 1401.3309 1409.2541 1422.0270 1458.4117 1480.9180 1487.5915 1522.4351 1584.1905 1602.1393 1613.0173 1628.8039 3009.9386 3125.9415 3158.4229 3165.7213 3168.4031 3176.4493 3176.6227 3185.8861 3189.5320 3263.7577 3575.5521 3589.6753 5.6570 4.8540 5.8192 5.8165 5.7506 6.6675 7.8109 4.2542 4.8290 1.9038 5.4966 2.8025 3.7272 2.9921 3.1055 4.1575 4.6048 4.2493 4.6476 6.9730 3.4760 4.7409 7.1005 4.2510 5.3346 2.5984 1.4886 4.3599 4.5402 1.2769 4.2113 2.3798 1.4881 1.7483 1.4452 1.5376 3.7751 1.3644 1.3584 1.3497 4.1904 1.3579 4.0451 2.5491 5.7335 3.0210 1.8270 1.3661 1.3951 1.3212 1.1429 1.1883 1.5661 1.7675 2.1718 2.5887 1.6020 1.2673 1.4335 3.5378 2.3854 2.2755 3.2590 4.6662 2.5269 2.4466 2.4995 4.5932 7.4294 6.0867 7.0917 7.0590 1.0856 1.0908 1.0887 1.0908 1.0894 1.0965 1.0955 1.0972 1.1007 1.1025 1.0834 1.0676 0.0008 0.0022 0.0068 0.0319 0.0583 0.0880 0.1533 0.1209 0.1488 0.0818 0.2752 0.1655 0.2695 0.2911 0.3133 0.4420 0.5802 0.5889 0.7221 1.2205 0.6669 1.0314 1.6277 1.0315 1.4404 0.7462 0.4333 1.4231 1.5387 0.4414 1.5214 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