Gaussian 09 GINC-KIMIK2068 CBGUSER 000207752 EM64L-G09RevD.01 13-Nov-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 172.1418 0 1 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13827.inp" -scrdir="/scratch/" chk=000207752.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 000207752 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 3 6 7 7 9 21 4 5 9 15 16 8 10 8 11 17 18 12 19 20 22 23 24 13 25 14 26 14 27 28 1.4207 1.4039 1.4884 1.4822 1.4916 1.0283 1.4898 1.3886 1.5425 1.1116 1.1106 1.4466 1.4779 1.4384 1.4087 1.12 1.1166 1.4054 1.1111 1.113 1.1005 1.1005 1.0967 1.3848 1.0835 1.3859 1.0873 1.418 1.089 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 7 7 9 1 1 4 3 3 3 9 9 15 3 3 8 1 1 8 1 1 1 2 2 17 5 5 6 2 2 2 4 4 19 5 5 5 22 22 23 6 6 13 8 8 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 9 21 21 4 5 5 9 15 16 15 16 16 8 10 10 8 11 11 2 17 18 17 18 18 6 12 12 4 19 20 19 20 20 22 23 24 23 24 24 13 25 25 14 26 26 14 27 27 13 28 28 108.6831 123.0565 127.9378 111.3546 110.3057 109.7275 120.5943 109.183 130.1783 112.477 108.8592 109.7048 110.2984 109.787 105.4725 107.3822 127.6486 124.969 107.2134 130.8676 121.9163 111.524 109.0112 109.369 108.8753 109.7339 108.2629 107.5218 133.488 118.9902 113.2977 107.9431 108.3648 110.4435 110.0444 106.4877 110.9609 110.9342 112.6283 107.2055 107.4111 107.4532 117.2228 121.0939 121.6832 118.927 119.7216 121.3514 121.6302 119.7883 118.5814 121.3131 120.066 118.6209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 7 7 3 3 3 6 6 6 9 9 9 21 21 21 7 7 7 21 21 21 1 1 1 5 5 5 1 1 4 4 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 3 8 8 8 1 1 11 11 1 1 8 8 5 5 6 6 6 6 25 25 8 8 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 4 5 8 11 8 11 2 17 18 2 17 18 1 17 18 1 17 18 4 19 20 4 19 20 9 15 16 9 15 16 8 10 8 10 2 19 20 2 19 20 2 19 20 6 12 6 12 22 23 24 22 23 24 5 12 5 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -179.125 -1.3125 6.9309 -175.2566 1.2376 -179.3651 174.8004 -5.8023 -24.7075 95.5382 -146.2672 162.5725 -77.1818 41.0127 50.3111 -70.0146 171.6589 -71.7699 167.9044 49.5779 -60.5928 176.7796 61.8296 61.8221 -60.8056 -175.7556 -14.2547 108.2966 -136.7563 168.4498 -68.9989 45.9481 0.8346 -179.0097 178.3699 -1.4743 40.7664 161.9972 -80.7179 -80.9702 40.2606 157.5455 163.2217 -75.5476 41.7374 -0.0683 -179.9814 179.7812 -0.1319 120.3657 -120.5763 -0.0877 -59.4529 59.6051 -179.9063 -0.7245 179.2034 179.8125 -0.2596 -179.1172 0.9026 0.2045 -179.7756 -179.9406 0.0364 0.1542 -179.8688 -0.0522 179.9906 179.9278 -0.0294 -0.0079 179.9616 -179.9846 -0.0151 -0.0458 179.9843 179.9119 -0.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5988 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.92D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00196 0.00432 0.00674 0.01162 0.01556 0.01714 0.01762 0.01865 0.02009 0.02040 0.02082 0.02144 0.02150 0.02191 0.02415 0.02697 0.03579 0.04197 0.04845 0.05471 0.05924 0.06817 0.07282 0.07310 0.08031 0.08915 0.09223 0.09394 0.10241 0.11550 0.12281 0.15617 0.15994 0.16000 0.16003 0.16041 0.16109 0.16215 0.18300 0.19236 0.21998 0.22798 0.23869 0.24236 0.24645 0.24830 0.25074 0.27519 0.30261 0.31647 0.31926 0.31970 0.32301 0.32452 0.32484 0.32588 0.33252 0.33629 0.33751 0.34197 0.34558 0.34936 0.35102 0.35169 0.35314 0.35536 0.35869 0.37281 0.39843 0.41672 0.41766 0.42761 0.43355 0.45388 0.46493 0.46920 0.49306 RFO step: Lambda=-1.86973178D-08. 1 2 0.00048088 0.00000016 0.00000016 0.00000009 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 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 D75 D76 D77 D78 D79 2.67705 2.64446 2.81922 2.75754 2.80592 1.94446 2.85738 2.64429 2.94132 2.09922 2.09087 2.74451 2.84826 2.72537 2.66961 2.09577 2.08652 2.68237 2.08580 2.09163 2.09324 2.09226 2.08705 2.66696 2.07079 2.66413 2.07153 2.69493 2.07108 2.07106 1.90066 2.15367 2.21237 1.95892 1.96226 1.95474 2.08507 1.90947 2.28749 1.93629 1.91972 1.92256 1.89652 1.92932 1.85767 1.86334 2.21782 2.20195 1.87366 2.27597 2.13355 1.95845 1.89501 1.90007 1.90020 1.91724 1.89163 1.87719 2.32977 2.07623 1.95460 1.90377 1.87514 1.93137 1.91970 1.87678 1.94994 1.94438 1.94870 1.86603 1.87348 1.87703 2.05123 2.12838 2.10357 2.07778 2.10404 2.10136 2.11476 2.08462 2.08381 2.11272 2.09095 2.07951 -3.12378 -0.02825 0.20037 -2.98728 0.02751 -3.11330 2.97877 -0.16204 -0.41491 1.68623 -2.54092 2.94274 -1.23929 0.81674 0.84527 -1.25287 2.96144 -1.37726 2.80778 0.73891 -1.08779 3.05146 1.02203 1.13875 -1.00518 -3.03461 -0.38721 1.71160 -2.52924 2.81201 -1.37237 0.66998 0.01699 -3.11230 3.10539 -0.02390 0.81834 2.94655 -1.26547 -1.29420 0.83401 2.90517 2.95645 -1.19852 0.87263 -0.00003 3.14004 3.12941 -0.01370 2.00454 -2.19280 -0.09378 -1.12247 0.96338 3.06240 -0.01694 3.12591 3.12395 -0.01639 -3.12873 0.01481 0.01375 -3.12590 -3.13150 0.00783 0.00845 -3.13542 -0.00362 3.13880 3.13606 -0.00470 0.00124 3.14043 -3.13809 0.00110 -0.00380 3.14018 3.13697 -0.00224 0.00000 -0.00002 0.00001 -0.00002 0.00000 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-0.00052 0.00004 -0.00098 -0.00042 0.00000 -0.00013 0.00049 0.00036 0.00093 0.00113 0.00104 0.00038 0.00058 0.00050 -0.00042 -0.00043 -0.00048 -0.00076 -0.00076 -0.00081 0.00011 0.00007 0.00017 0.00043 0.00039 0.00049 0.00061 0.00081 0.00067 -0.00009 0.00011 -0.00003 -0.00006 -0.00007 0.00059 0.00058 -0.00028 -0.00027 -0.00039 -0.00052 -0.00051 -0.00063 -0.00035 -0.00035 -0.00046 0.00006 0.00004 0.00007 0.00006 -0.00062 -0.00064 -0.00062 -0.00064 -0.00065 -0.00064 -0.00004 -0.00003 0.00008 0.00009 0.00003 -0.00001 -0.00012 -0.00016 0.00000 0.00003 -0.00001 0.00002 0.00006 0.00004 0.00010 0.00009 -0.00004 -0.00003 -0.00007 -0.00006 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00007 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00006 -0.00005 0.00005 0.00002 0.00003 -0.00005 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0.00084 -0.00011 0.00011 -0.00001 -0.00008 -0.00001 0.00070 0.00078 -0.00022 -0.00025 -0.00038 -0.00046 -0.00050 -0.00063 -0.00036 -0.00040 -0.00053 0.00005 0.00006 -0.00002 -0.00001 -0.00099 -0.00100 -0.00098 -0.00091 -0.00091 -0.00089 0.00000 -0.00001 0.00012 0.00011 0.00004 0.00000 -0.00012 -0.00015 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00005 0.00008 0.00009 -0.00005 -0.00003 -0.00009 -0.00007 0.00004 0.00002 0.00003 0.00001 2.67705 2.64439 2.81929 2.75744 2.80582 1.94443 2.85732 2.64431 2.94128 2.09922 2.09091 2.74451 2.84823 2.72536 2.66969 2.09576 2.08654 2.68243 2.08581 2.09164 2.09326 2.09227 2.08707 2.66688 2.07080 2.66408 2.07153 2.69502 2.07109 2.07106 1.90066 2.15376 2.21239 1.95911 1.96224 1.95486 2.08520 1.90947 2.28739 1.93626 1.91988 1.92246 1.89663 1.92931 1.85755 1.86333 2.21792 2.20186 1.87369 2.27594 2.13356 1.95842 1.89496 1.90015 1.90035 1.91712 1.89161 1.87719 2.32978 2.07621 1.95463 1.90372 1.87526 1.93138 1.91969 1.87667 1.94998 1.94441 1.94881 1.86598 1.87339 1.87697 2.05122 2.12825 2.10371 2.07778 2.10396 2.10144 2.11476 2.08472 2.08370 2.11273 2.09104 2.07942 -3.12437 -0.02816 0.19915 -2.98783 0.02746 -3.11348 2.97938 -0.16156 -0.41383 1.68745 -2.53971 2.94309 -1.23882 0.81720 0.84485 -1.25331 2.96101 -1.37799 2.80704 0.73817 -1.08781 3.05144 1.02209 1.13895 -1.00498 -3.03433 -0.38647 1.71255 -2.52840 2.81190 -1.37226 0.66997 0.01691 -3.11231 3.10609 -0.02313 0.81813 2.94630 -1.26586 -1.29466 0.83351 2.90454 2.95609 -1.19893 0.87210 0.00002 3.14011 3.12939 -0.01371 2.00355 -2.19380 -0.09476 -1.12337 0.96247 3.06151 -0.01695 3.12589 3.12406 -0.01628 -3.12869 0.01481 0.01363 -3.12606 -3.13153 0.00784 0.00842 -3.13540 -0.00358 3.13885 3.13614 -0.00462 0.00119 3.14040 -3.13818 0.00103 -0.00375 3.14020 3.13700 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.002347 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.644739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 3 6 7 7 9 21 4 5 9 15 16 8 10 8 11 17 18 12 19 20 22 23 24 13 25 14 26 14 27 28 1.4166 1.3994 1.4919 1.4592 1.4848 1.029 1.5121 1.3993 1.5565 1.1109 1.1064 1.4523 1.5072 1.4422 1.4127 1.109 1.1041 1.4194 1.1038 1.1068 1.1077 1.1072 1.1044 1.4113 1.0958 1.4098 1.0962 1.4261 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 7 7 9 1 1 4 3 3 3 9 9 15 3 3 8 1 1 8 1 1 1 2 2 17 5 5 6 2 2 2 4 4 19 5 5 5 22 22 23 6 6 13 8 8 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 9 21 21 4 5 5 9 15 16 15 16 16 8 10 10 8 11 11 2 17 18 17 18 18 6 12 12 4 19 20 19 20 20 22 23 24 23 24 24 13 25 25 14 26 26 14 27 27 13 28 28 108.8998 123.3964 126.7593 112.2381 112.4291 111.9985 119.4656 109.4047 131.0635 110.941 109.9919 110.1543 108.6624 110.542 106.4369 106.7618 127.0716 126.1625 107.353 130.4033 122.2437 112.2111 108.5761 108.866 108.8736 109.8498 108.3823 107.5551 133.4859 118.959 111.9905 109.078 107.4376 110.6592 109.9908 107.5316 111.7233 111.4046 111.652 106.9155 107.3425 107.5459 117.5268 121.9472 120.5259 119.0478 120.5528 120.3992 121.1666 119.4399 119.3934 121.0501 119.8025 119.1473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 7 7 3 3 7 7 3 3 3 6 6 6 9 9 9 21 21 21 7 7 7 21 21 21 1 1 1 5 5 5 1 1 4 4 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 3 8 8 8 1 1 11 11 1 1 8 8 5 5 6 6 6 6 25 25 8 8 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 4 5 8 11 8 11 2 17 18 2 17 18 1 17 18 1 17 18 4 19 20 4 19 20 9 15 16 9 15 16 8 10 8 10 2 19 20 2 19 20 2 19 20 6 12 6 12 22 23 24 22 23 24 5 12 5 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -178.9795 -1.6185 11.4803 -171.1586 1.5763 -178.379 170.6708 -9.2844 -23.7728 96.6141 -145.584 168.6068 -71.0063 46.7957 48.4303 -71.7841 169.678 -78.9115 160.8741 42.3362 -62.3257 174.8359 58.5581 65.2456 -57.5928 -173.8706 -22.1855 98.0673 -144.9147 161.1163 -78.6308 38.3872 0.9734 -178.3219 177.9258 -1.3696 46.8876 168.8251 -72.5064 -74.1523 47.7852 166.4538 169.3921 -68.6704 49.9982 -0.0019 179.9113 179.3017 -0.7851 114.8516 -125.6379 -5.3732 -64.3127 55.1979 175.4626 -0.9707 179.1013 178.989 -0.939 -179.2628 0.8484 0.7877 -179.1011 -179.4215 0.4485 0.4839 -179.6461 -0.2073 179.8402 179.6831 -0.2694 0.0708 179.9332 -179.7994 0.063 -0.2176 179.9191 179.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455844 0.000000 1.420670 2.866362 0.000000 2.528266 2.534593 1.489777 0.000000 2.289756 4.225837 1.388611 2.610943 0.000000 1.403865 3.797794 2.294974 3.705828 2.326922 0.000000 1.488390 1.482240 2.557420 2.994876 3.710373 2.599118 0.000000 2.288003 4.680799 2.284982 3.752630 1.446610 1.438390 3.743123 0.000000 2.828893 1.491592 2.521090 1.542513 3.869536 4.216424 2.456018 4.718997 0.000000 3.730565 5.380756 2.572880 3.252816 1.477945 3.755757 5.087751 2.593787 4.731489 0.000000 2.557985 4.630317 3.680422 5.035313 3.672774 1.408710 3.244465 2.489162 5.325978 5.033916 0.000000 3.609999 6.038451 3.674156 5.117980 2.620320 2.450212 5.000017 1.405385 6.122678 3.266477 2.864481 0.000000 3.744865 5.967083 4.623048 6.074743 4.220110 2.384747 4.608393 2.802673 6.562521 5.358248 1.384826 2.444166 0.000000 4.154141 6.562965 4.623283 6.111479 3.814703 2.773238 5.331540 2.404174 6.900463 4.633812 2.447020 1.385905 1.417952 0.000000 3.166346 2.975932 2.127377 1.111611 2.994526 4.256989 3.648609 4.187563 2.191963 3.387808 5.578482 5.487275 6.563818 6.528183 0.000000 3.338501 3.464451 2.137424 1.110592 2.880021 4.370712 3.878506 4.175120 2.184631 3.111217 5.732108 5.450821 6.670378 6.555300 1.768556 0.000000 2.134421 2.127332 3.112822 3.498544 4.195344 3.034045 1.119996 4.173702 2.783483 5.541869 3.514944 5.361539 4.839822 5.617998 4.354864 4.155571 0.000000 2.136472 2.135780 3.398503 3.955232 4.395426 2.825548 1.116616 4.148277 3.419853 5.824746 3.035630 5.249756 4.402417 5.336845 4.437156 4.914295 1.812470 0.000000 3.872178 2.116728 3.457727 2.193435 4.751184 5.264228 3.401634 5.712195 1.111102 5.429017 6.370706 7.114958 7.614869 7.936872 2.424703 2.636886 3.744149 4.236923 0.000000 3.163407 2.123633 2.956664 2.189769 4.215428 4.459486 2.705304 4.989847 1.113031 5.070224 5.494415 6.352848 6.718605 7.085873 3.087010 2.417535 2.562684 3.750871 1.781952 0.000000 2.774998 1.028258 3.099607 2.765019 4.368067 4.020191 2.076578 4.831984 2.077878 5.461750 4.842558 6.153609 6.129829 6.688816 2.817617 3.811241 2.982931 2.373045 2.410968 2.980815 0.000000 4.319052 6.005350 3.287018 3.997418 2.135175 4.173302 5.715638 2.918367 5.494891 1.100458 5.342187 3.286852 5.500505 4.636489 3.878592 3.996931 6.301332 6.314213 6.134088 5.970934 5.920520 0.000000 4.328688 6.119846 3.287843 4.012315 2.134889 4.175541 5.693284 2.918934 5.409806 1.100519 5.343374 3.287064 5.501120 4.636794 4.323265 3.674804 5.972493 6.463876 6.156999 5.552927 6.329349 1.771616 0.000000 4.111580 5.291834 2.749491 2.882367 2.152788 4.465491 5.290708 3.503958 4.402592 1.096750 5.825364 4.332480 6.305677 5.681877 2.886324 2.504228 5.743967 6.128772 4.920517 4.769466 5.362888 1.770919 1.771447 0.000000 2.889990 4.473318 4.221517 5.411725 4.500809 2.176009 3.051519 3.473208 5.400215 5.928711 1.083513 3.947991 2.160535 3.436686 5.979296 6.188046 3.226723 2.557632 6.405536 5.530352 4.717347 6.285898 6.286817 6.627577 0.000000 4.449480 6.817072 4.217413 5.551607 2.941911 3.439301 5.898991 2.161625 6.727449 3.066763 3.951807 1.087327 3.436255 2.161268 5.834015 5.729453 6.266741 6.231032 7.664455 6.966237 6.902619 2.893791 2.893358 4.161791 5.035318 0.000000 4.677162 6.750300 5.659893 7.087567 5.308342 3.381815 5.349058 3.891046 7.466122 6.436344 2.145274 3.413593 1.089034 2.161965 7.580856 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5.426598 2.602411 3.301855 1.507234 3.798403 5.121161 2.639015 4.755795 0.000000 2.552787 4.605041 3.678401 5.040193 3.686635 1.412699 3.215327 2.499933 5.292912 5.086186 0.000000 3.623590 6.062050 3.693213 5.165258 2.638461 2.465191 5.003378 1.419448 6.127425 3.323848 2.883638 0.000000 3.768509 5.976841 4.651539 6.117495 4.258093 2.414606 4.607365 2.834623 6.560397 5.436264 1.411292 2.468858 0.000000 4.180602 6.588897 4.657913 6.169316 3.854583 2.802427 5.338661 2.438366 6.910846 4.714704 2.471574 1.409799 1.426093 0.000000 3.110264 2.881417 2.160755 1.110857 3.109761 4.242261 3.554033 4.254465 2.182469 3.572869 5.543983 5.586321 6.593293 6.611009 0.000000 3.377215 3.467979 2.159494 1.106443 2.895528 4.410056 3.924699 4.208587 2.203502 3.096383 5.776876 5.499187 6.744348 6.629187 1.775892 0.000000 2.123622 2.099121 3.111365 3.532671 4.173088 2.965032 1.109034 4.113160 2.784333 5.547775 3.411962 5.293400 4.753371 5.541227 4.305513 4.265833 0.000000 2.123693 2.107761 3.382180 3.917770 4.399772 2.821574 1.104140 4.151024 3.393706 5.852252 3.029531 5.266121 4.424779 5.362590 4.284311 4.920834 1.794827 0.000000 3.872488 2.119989 3.479126 2.202982 4.785644 5.259458 3.386539 5.730205 1.103757 5.477233 6.349921 7.147225 7.630400 7.971950 2.451502 2.609575 3.726486 4.212972 0.000000 3.087449 2.101142 2.884471 2.196735 4.116541 4.339394 2.657536 4.863904 1.106841 4.989498 5.361498 6.225160 6.598182 6.964021 3.092526 2.483296 2.535915 3.702180 1.783086 0.000000 2.853581 1.028962 3.214499 2.803152 4.529240 4.122596 2.081796 4.982343 2.099541 5.645489 4.916556 6.326173 6.257162 6.854904 2.756013 3.835875 2.962863 2.341199 2.430863 2.979467 0.000000 4.352725 6.051232 3.300419 3.999576 2.175921 4.248237 5.752651 3.013964 5.507796 1.107696 5.442702 3.426227 5.645549 4.798831 3.998652 3.912508 6.312639 6.349034 6.175150 5.887487 6.106570 0.000000 4.389863 6.183673 3.352498 4.115928 2.171553 4.225981 5.750943 2.953163 5.462478 1.107178 5.395221 3.306332 5.559420 4.682628 4.550056 3.757629 6.004867 6.513003 6.223555 5.500112 6.524040 1.779470 0.000000 4.123471 5.318299 2.761536 2.912679 2.172526 4.488765 5.300488 3.537034 4.404315 1.104417 5.857076 4.386530 6.370530 5.756726 3.113000 2.426239 5.727467 6.134116 4.949863 4.669147 5.527236 1.782148 1.784053 0.000000 2.902781 4.446507 4.234613 5.422015 4.531502 2.198815 3.030840 3.499884 5.373614 5.994782 1.095812 3.979385 2.182563 3.464930 5.921154 6.248622 3.135468 2.560011 6.383053 5.422783 4.758084 6.392281 6.358407 6.670160 0.000000 4.480017 6.865156 4.257796 5.625853 2.978178 3.467189 5.920934 2.190532 6.757308 3.139254 3.979789 1.096204 3.462272 2.180192 5.990324 5.791944 6.219046 6.261719 7.726181 6.858760 7.108149 3.062323 2.906899 4.240724 5.075494 0.000000 4.699259 6.749265 5.689202 7.127225 5.352437 3.412734 5.340033 3.930393 7.456016 6.523923 2.171029 3.452462 1.095969 2.183826 7.597868 7.786887 5.410773 4.999106 8.519188 7.464234 7.016784 6.703437 6.612027 7.465724 2.506592 4.355110 0.000000 5.275578 7.683904 5.699670 7.206563 4.788190 3.898162 6.424140 3.434187 7.992919 5.454061 3.453085 2.173593 2.181134 1.095959 7.626052 7.613481 6.595470 6.409067 9.052073 8.027128 7.935894 5.427309 5.292066 6.535967 4.355137 2.509213 2.497794 0.000000 1.2468477 0.5596088 0.3932219 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5983 LenP2D= 20637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.38D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.153547220818 -574.201339395945 -0.047792175127 -574.338770224360 -0.137430828414 -573.912160890106 0.426609334254 -574.354097960082 -0.441937069977 -574.400615607128 -0.046517647045 -574.400814405606 -0.000198798478 -574.400827477703 -0.000013072097 -574.400832833894 -0.000005356191 -574.400719267966 0.000113565928 -574.400719361548 -0.000000093582 -574.400719499239 -0.000000137691 -574.400719582889 -0.000000083650 -574.400719598282 -0.000000015392 -574.400719598672 -0.000000000390 -574.400719598726 -0.000000000054 -574.400719598733 -0.000000000008 -574.400719599 17 5.717540450517e+02 -3.068350736771e+03 1.055324905764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90182926e-01 2.17007137e-01 1.58348499e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001035840 0.000507174 0.000430866 0.009890409 0.000470322 -0.006939147 0.008682488 -0.010249692 -0.001979820 -0.007379964 0.010703730 0.001606151 0.004378812 -0.009225261 -0.000549585 -0.007364352 0.002010831 0.000925455 -0.003926994 -0.003622238 -0.000380983 -0.011157920 -0.004788797 0.000101018 -0.010226448 -0.004777731 -0.002846090 0.000110414 0.011355229 -0.000192924 -0.018582523 0.000116681 0.000356662 -0.004633805 0.012468278 -0.000007885 0.017679618 -0.001256313 -0.000353458 0.011989013 -0.007655366 -0.000186852 -0.001958986 -0.001586845 -0.000054885 -0.000435759 -0.001159825 0.001327141 -0.001122108 0.001816165 0.006851453 -0.002730977 0.006134048 -0.003626606 0.003732786 -0.000265452 -0.001650541 0.001966054 -0.001462056 0.004143257 -0.000749766 -0.002075210 0.003435610 0.002191682 0.003396536 0.003022644 0.002253330 0.003216574 -0.003119192 -0.004427537 0.001821443 0.000104791 -0.001355477 -0.008438821 -0.000116162 0.003446187 0.005313921 -0.000160622 0.002906323 -0.003940097 0.000018746 0.005789659 0.001172772 -0.000159043 0.018582523 0.005529870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.404824870922 -574.404842895267 -0.000018024345 -574.404842680614 0.000000214653 -574.404842944817 -0.000000264203 -574.404842953318 -0.000000008501 -574.404842954511 -0.000000001193 -574.404842954581 -0.000000000069 -574.404842954593 -0.000000000012 -574.404842955 8 5.714475530862e+02 -3.060378112130e+03 1.051532982985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -14.030427 -13.999565 -9.968338 -9.934280 -9.927646 -9.923021 -9.909927 -9.895459 -9.890136 -9.889982 -9.889661 -9.888751 -9.886303 -9.886133 -0.902071 -0.836697 -0.750384 -0.732039 -0.691171 -0.663503 -0.651883 -0.619539 -0.600278 -0.560160 -0.537014 -0.510175 -0.496598 -0.456514 -0.447008 -0.431006 -0.414731 -0.402536 -0.400922 -0.383215 -0.375270 -0.373388 -0.360987 -0.354736 -0.342574 -0.331963 -0.325055 -0.324045 -0.311763 -0.296337 -0.283507 -0.272695 -0.228694 -0.194364 -0.183968 -0.163190 -0.033024 -0.001838 0.032098 0.059396 0.078989 0.088203 0.095292 0.105208 0.114711 0.121592 0.127753 0.132616 0.138936 0.145578 0.150384 0.155014 0.161248 0.167745 0.179016 0.184337 0.191961 0.195160 0.203083 0.212134 0.218519 0.231921 0.244710 0.249635 0.252166 0.268547 0.272812 0.275966 0.283402 0.291566 0.299512 0.308657 0.318032 0.333373 0.346178 0.351148 0.361930 0.366256 0.372345 0.382198 0.385014 0.386452 0.394123 0.400586 0.408402 0.413183 0.418339 0.433606 0.439346 0.454247 0.468597 0.476970 0.497487 0.515448 0.525883 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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1.17423 0.81420 0.72095 0.63908 0.86408 0.90002 0.92185 0.08976 0.17097 0.20198 1.17426 0.81395 0.73700 0.43162 0.88635 0.89316 0.84028 -0.04500 -0.07811 0.23320 1.17430 0.81390 0.75782 0.31897 0.81764 0.95196 0.83261 -0.00681 -0.09158 0.20762 1.17435 0.81427 0.73992 0.64540 0.78909 0.84734 0.97407 0.08694 0.10858 0.23733 1.17431 0.81386 0.74923 0.44773 0.92729 0.89111 0.80754 -0.08667 -0.13214 0.22766 1.17433 0.81425 0.72937 0.64414 0.91466 0.80013 0.91173 0.20539 0.06461 0.21030 1.17418 0.81432 0.72116 0.72040 0.92912 0.87892 0.92414 0.24766 0.17934 0.22922 1.17432 0.81413 0.74533 0.53105 0.91477 0.92355 0.79487 0.03672 0.15809 0.27113 1.17437 0.81404 0.74853 0.55911 0.91208 0.93558 0.76796 0.06917 0.17557 0.26058 1.17441 0.81417 0.75213 0.53412 0.91255 0.92037 0.77024 0.03885 0.05958 0.25882 1.17440 0.81417 0.75141 0.52513 0.93032 0.90284 0.77479 0.15267 -0.03423 0.26196 0.51007 0.27027 0.51036 0.26535 0.51354 0.24691 0.51602 0.24824 0.51617 0.24334 0.51392 0.26046 0.50410 0.22725 0.50874 0.25846 0.50898 0.26135 0.51184 0.26843 0.51627 0.25619 0.51661 0.25148 0.51650 0.26624 0.51668 0.26622 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281244 -0.259284 0.265001 -0.497108 0.113279 0.223576 -0.417298 0.180091 -0.468911 -0.818463 -0.363978 -0.416994 -0.235226 -0.253462 0.219658 0.224294 0.239549 0.235744 0.240482 0.225619 0.268655 0.232804 0.229671 0.219729 0.227538 0.231910 0.217263 0.217104 0.00000 -8.91014582e-01 1.37209348e-01 2.10818487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2647 0.3488 0.5358 2.3532 -78.7799 -77.6178 -84.9290 -3.4156 -2.4547 -1.2828 1.6624 2.8244 -4.4868 -3.4156 -2.4547 -1.2828 25.5396 1.3723 -11.2187 22.1353 21.9867 0.6088 -13.3343 -2.0190 -2.7717 2.4642 -2397.1867 -1171.2276 -132.4223 -89.8734 1.0861 -32.9057 6.7668 25.0232 11.9775 -642.0071 -445.7009 -222.1274 -4.6457 8.2250 20.0759 0 -574.404843 6.919E-9 1.59E-5 1.2359223,2.0998867,-3.335809,-2.5393846,-1.8249731,-0.9537296 C01 [X(C12H14N2)] -0.8910146 0.1372093 0.2108185 @ 0.000023214 0.000001997 -0.000016328 0.000010631 0.000011702 -0.000010515 -0.000008937 -0.000019338 0.000036334 0.000011163 -0.000013740 -0.000006085 -0.000027976 0.000015172 -0.000013691 -0.000033057 0.000033276 -0.000011546 -0.000018284 -0.000005203 0.000010432 -0.000017452 -0.000005066 0.000001120 0.000020902 -0.000003621 0.000005630 0.000014624 -0.000024925 -0.000001008 0.000052511 -0.000017759 -0.000000692 0.000039056 -0.000016876 -0.000001106 -0.000042197 -0.000037634 0.000007862 -0.000001896 0.000049501 0.000001190 -0.000007231 0.000013141 -0.000006417 0.000002448 0.000008213 -0.000004465 0.000002832 -0.000004146 0.000005431 -0.000012272 -0.000003260 0.000008275 -0.000000795 -0.000004048 -0.000003494 -0.000007615 0.000005940 -0.000005316 0.000006786 -0.000006010 -0.000001208 -0.000000384 0.000005947 0.000000504 0.000001570 0.000005645 -0.000003386 0.000000619 0.000011352 -0.000002507 -0.000014769 0.000000744 0.000006292 -0.000006715 0.000004627 0.000001436 0.000009743 0.000005834 0.000002069 0.000003483 -0.000011463 0.000001190 172.1418 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000207752 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14532.inp" -scrdir="/scratch/" chk=000207752-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 000207752 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000027 0.006418 0.001919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.874887e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.9927485671 168 392 168 50 50 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 28 28 28 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 0 172.1418 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449673 0.000000 1.416634 2.875781 0.000000 2.529926 2.521534 1.512061 0.000000 2.298276 4.251729 1.399299 2.650305 0.000000 1.399386 3.788321 2.291156 3.715195 2.335115 0.000000 1.491866 1.459229 2.561073 2.993407 3.721090 2.585098 0.000000 2.289568 4.691876 2.288994 3.782375 1.452335 1.442204 3.739214 0.000000 2.821407 1.484828 2.528093 1.556477 3.879950 4.196336 2.444191 4.713067 0.000000 3.763535 5.426598 2.602412 3.301855 1.507235 3.798403 5.121162 2.639015 4.755795 0.000000 2.552787 4.605040 3.678401 5.040193 3.686634 1.412698 3.215327 2.499932 5.292911 5.086186 0.000000 3.623591 6.062050 3.693214 5.165259 2.638461 2.465191 5.003378 1.419449 6.127425 3.323848 2.883638 0.000000 3.768509 5.976840 4.651540 6.117495 4.258092 2.414606 4.607365 2.834622 6.560397 5.436264 1.411292 2.468858 0.000000 4.180602 6.588896 4.657914 6.169315 3.854582 2.802426 5.338661 2.438365 6.910845 4.714704 2.471573 1.409799 1.426092 0.000000 3.110264 2.881417 2.160754 1.110857 3.109761 4.242261 3.554033 4.254465 2.182469 3.572869 5.543983 5.586321 6.593293 6.611009 0.000000 3.377216 3.467978 2.159494 1.106443 2.895529 4.410056 3.924698 4.208588 2.203501 3.096384 5.776876 5.499188 6.744349 6.629187 1.775892 0.000000 2.123623 2.099120 3.111366 3.532671 4.173088 2.965033 1.109034 4.113160 2.784333 5.547776 3.411962 5.293401 4.753371 5.541227 4.305513 4.265833 0.000000 2.123692 2.107761 3.382180 3.917770 4.399771 2.821574 1.104140 4.151023 3.393707 5.852253 3.029530 5.266121 4.424779 5.362589 4.284312 4.920834 1.794827 0.000000 3.872488 2.119989 3.479126 2.202982 4.785644 5.259458 3.386539 5.730205 1.103757 5.477233 6.349921 7.147226 7.630400 7.971950 2.451502 2.609574 3.726487 4.212972 0.000000 3.087449 2.101142 2.884471 2.196736 4.116541 4.339394 2.657536 4.863904 1.106841 4.989498 5.361498 6.225160 6.598182 6.964021 3.092526 2.483296 2.535914 3.702181 1.783087 0.000000 2.853581 1.028963 3.214498 2.803152 4.529239 4.122596 2.081795 4.982343 2.099542 5.645489 4.916556 6.326173 6.257162 6.854904 2.756013 3.835874 2.962863 2.341199 2.430863 2.979467 0.000000 4.352726 6.051232 3.300419 3.999575 2.175922 4.248237 5.752651 3.013965 5.507795 1.107696 5.442702 3.426227 5.645549 4.798832 3.998652 3.912508 6.312640 6.349034 6.175150 5.887488 6.106570 0.000000 4.389863 6.183673 3.352499 4.115928 2.171554 4.225980 5.750943 2.953163 5.462478 1.107178 5.395221 3.306332 5.559420 4.682628 4.550057 3.757630 6.004867 6.513003 6.223555 5.500112 6.524040 1.779470 0.000000 4.123471 5.318299 2.761536 2.912679 2.172527 4.488765 5.300488 3.537034 4.404315 1.104417 5.857076 4.386530 6.370530 5.756726 3.113001 2.426240 5.727468 6.134116 4.949864 4.669147 5.527236 1.782148 1.784053 0.000000 2.902780 4.446506 4.234613 5.422015 4.531501 2.198815 3.030841 3.499883 5.373614 5.994782 1.095812 3.979385 2.182563 3.464930 5.921154 6.248622 3.135468 2.560011 6.383053 5.422783 4.758084 6.392281 6.358406 6.670160 0.000000 4.480017 6.865156 4.257797 5.625853 2.978178 3.467189 5.920934 2.190533 6.757307 3.139254 3.979789 1.096204 3.462272 2.180193 5.990324 5.791944 6.219047 6.261719 7.726181 6.858760 7.108148 3.062323 2.906898 4.240724 5.075494 0.000000 4.699259 6.749264 5.689202 7.127225 5.352437 3.412734 5.340033 3.930392 7.456015 6.523923 2.171028 3.452461 1.095969 2.183825 7.597868 7.786886 5.410773 4.999106 8.519188 7.464233 7.016783 6.703437 6.612026 7.465723 2.506592 4.355110 0.000000 5.275578 7.683904 5.699670 7.206563 4.788189 3.898162 6.424140 3.434186 7.992918 5.454061 3.453085 2.173592 2.181134 1.095959 7.626052 7.613481 6.595470 6.409066 9.052073 8.027127 7.935893 5.427309 5.292065 6.535966 4.355137 2.509212 2.497794 0.000000 C12H14N2 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 0 172.1418 AuxInfo=1/0/N:10,14,13,12,11,4,9,7,5,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:28NNC3CC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s5s6;s2s4;s5;s6;s8;s11;s12s13;s4;s4;s7;s7;s9;s9;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2468478 0.5596088 0.3932219 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= 6328 NPrTT= 32214 LenC2= 5983 LenP2D= 20637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.38D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.171791470601 -574.217960742393 -0.046169271792 -574.344815594388 -0.126854851995 -573.917814264714 0.427001329674 -574.357260696757 -0.439446432043 -574.404621702686 -0.047361005929 -574.404809967082 -0.000188264396 -574.404824804413 -0.000014837331 -574.404831233054 -0.000006428641 -574.404845034746 -0.000013801692 -574.404845074881 -0.000000040135 -574.404845292895 -0.000000218014 -574.404845372398 -0.000000079503 -574.404845393539 -0.000000021141 -574.404845393947 -0.000000000408 -574.404845393990 -0.000000000043 -574.404845393997 -0.000000000006 -574.404845394 17 5.714475479424e+02 -3.060378148119e+03 1.051533006215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 4.27D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.17D+02 1.77D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 5.12D-01 6.33D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.61D-04 9.14D-04. 52 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 2.62D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.83D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.04D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.494 8.748 151.419 -1.676 -0.087 76.921 365.409 12.312 291.366 -6.050 1.130 126.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.300S 2017-11-13T06:46:31.000+01:00 -14.03042 -13.99956 -9.96834 -9.93428 -9.92764 -9.92302 -9.90993 -9.89546 -9.89014 -9.88998 -9.88966 -9.88875 -9.88630 -9.88613 -0.90207 -0.83670 -0.75038 -0.73204 -0.69117 -0.66350 -0.65188 -0.61954 -0.60028 -0.56016 -0.53701 -0.51018 -0.49660 -0.45651 -0.44701 -0.43101 -0.41473 -0.40254 -0.40092 -0.38322 -0.37527 -0.37339 -0.36099 -0.35474 -0.34257 -0.33196 -0.32505 -0.32404 -0.31176 -0.29634 -0.28351 -0.27269 -0.22870 -0.19436 -0.18397 -0.16319 -0.03302 -0.00184 0.03210 0.05940 0.07899 0.08820 0.09529 0.10521 0.11471 0.12160 0.12775 0.13262 0.13894 0.14558 0.15039 0.15502 0.16125 0.16775 0.17902 0.18434 0.19196 0.19516 0.20309 0.21214 0.21852 0.23192 0.24472 0.24965 0.25218 0.26857 0.27282 0.27597 0.28340 0.29157 0.29951 0.30867 0.31804 0.33336 0.34618 0.35115 0.36193 0.36626 0.37235 0.38220 0.38502 0.38646 0.39413 0.40059 0.40843 0.41320 0.41834 0.43361 0.43936 0.45425 0.46859 0.47696 0.49749 0.51546 0.52589 0.53121 0.56446 0.57078 0.59053 0.60133 0.61930 0.63053 0.64295 0.66832 0.70640 0.71286 0.73586 0.75839 0.79769 0.81581 0.83318 0.88210 0.89695 0.92311 0.93544 0.94258 0.95861 0.98017 0.98785 0.99307 1.03612 1.05010 1.07479 1.08206 1.09777 1.10925 1.11722 1.12875 1.16766 1.18278 1.19530 1.22014 1.24652 1.27990 1.30835 1.31776 1.41047 1.44918 1.49423 1.54224 22.31967 22.49573 22.53271 22.56332 22.59019 22.60238 22.63515 22.66594 22.68869 22.70180 22.78028 22.83226 31.48578 31.56026 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281408 -0.259292 0.265037 -0.497104 0.113281 0.223633 -0.417134 0.180018 -0.468927 -0.818459 -0.363971 -0.416958 -0.235229 -0.253466 0.219678 0.224302 0.239520 0.235720 0.240484 0.225615 0.268649 0.232800 0.229669 0.219729 0.227532 0.231907 0.217264 0.217111 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 N N C C C C C C C C C C C C -0.281408 0.009357 0.265037 -0.053124 0.113281 0.223633 0.058106 0.180018 -0.002828 -0.136262 -0.136438 -0.185051 -0.017965 -0.036355 0.00000 8.95451000e-01 1.41341158e-01 -1.88033468e-01 1.95494366e+02 8.74754910e+00 1.51418600e+02 -1.67615420e+00 -8.67025835e-02 7.69209537e+01 -13.6548 -5.1822 0.0006 0.0006 0.0007 3.1917 74.4705 98.2265 106.0659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.4650 98.2053 106.0646 153.9250 179.1526 198.0160 222.1612 302.0151 312.8736 339.1514 390.4765 432.4487 475.7443 520.9268 543.7126 560.2107 578.7207 629.4608 646.9894 677.0949 686.8717 746.3700 757.3489 791.4527 833.5119 846.7592 865.9168 925.5431 950.3194 966.4862 980.9008 988.0104 1010.2857 1020.8248 1038.7566 1055.6519 1098.4039 1123.0275 1139.2849 1159.2312 1181.7658 1187.4893 1217.0384 1248.3945 1289.7778 1302.3046 1322.7733 1328.2601 1345.9837 1374.3745 1399.8393 1411.1113 1420.2021 1451.1532 1459.9569 1461.0081 1465.2704 1468.0446 1468.9826 1478.6327 1481.4082 1577.2948 1588.6779 1622.8066 2952.2871 2962.7314 2967.2223 2998.3041 3029.0205 3032.4863 3053.7066 3070.5393 3070.8276 3119.5896 3128.0648 3141.6165 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