Gaussian 09 GINC-KIMIK2019 CBGUSER 000239180 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13298.inp" -scrdir="/scratch/" chk=000239180.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239180 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 12 12 13 13 13 14 5 11 11 8 11 23 8 14 6 7 15 16 17 18 19 20 21 10 10 12 13 22 14 24 25 26 27 28 1.4846 1.3859 1.2026 1.4205 1.4143 1.0259 1.3673 1.3582 1.5177 1.5187 1.1133 1.0957 1.1009 1.0969 1.0958 1.0984 1.0981 1.4155 1.3993 1.4071 1.4913 1.0844 1.3996 1.0852 1.0981 1.1011 1.1004 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 11 8 1 1 1 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 3 3 4 10 10 12 8 8 9 1 1 2 9 9 14 9 9 9 25 25 26 4 4 12 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 11 23 23 14 6 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 12 13 13 9 22 22 2 3 3 14 24 24 25 26 27 26 27 27 12 28 28 116.8026 125.4474 117.1778 116.8887 117.3435 108.1567 101.9999 106.8533 114.3724 111.9627 112.6286 111.606 110.9388 111.8196 107.3999 107.6873 107.1587 111.2329 111.1552 111.5985 108.0787 107.8757 106.6976 118.4964 118.3154 123.1855 119.1552 120.8046 120.0398 118.1624 121.1332 120.6985 124.052 104.9917 130.8826 118.9451 120.6529 120.402 113.1156 111.0111 111.4136 106.9982 107.047 106.9278 123.1965 115.24 121.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 11 11 23 23 8 8 23 23 14 14 8 8 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 3 3 4 4 12 12 13 13 10 10 13 13 10 10 10 12 12 12 9 9 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 5 5 5 11 11 8 8 8 8 11 11 11 11 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 6 7 15 2 3 4 10 4 10 1 2 1 2 3 10 12 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 8 22 8 22 14 24 14 24 25 26 27 25 26 27 4 28 4 28 76.5289 -162.5607 -44.1757 2.6144 -174.5601 11.617 -168.9588 -160.105 19.3192 -164.7318 18.3648 7.0117 -169.8917 -179.2614 1.3442 -0.8411 179.5245 172.4778 -67.7914 51.7764 59.5989 179.3297 -61.1025 -70.055 49.6757 169.2435 179.0139 58.5275 -60.4556 -64.496 175.0175 56.0345 64.8266 -55.6599 -174.6429 179.5728 0.4452 -1.0318 179.8405 0.1791 179.3107 -179.5802 -0.4486 0.2827 -179.7406 -179.9561 0.0206 -4.5035 115.7915 -125.1528 175.7394 -63.9657 55.09 0.0497 179.6616 -179.927 -0.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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= 5633 LenP2D= 18678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.49D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00339 0.00424 0.00630 0.00735 0.00903 0.01480 0.01566 0.01936 0.01983 0.02030 0.02044 0.02078 0.02123 0.02202 0.03300 0.04278 0.05172 0.05621 0.05680 0.05756 0.05770 0.07149 0.07188 0.07333 0.07706 0.15205 0.15660 0.15978 0.15991 0.16000 0.16001 0.16001 0.16004 0.16012 0.16023 0.16050 0.16094 0.16136 0.16859 0.19296 0.22293 0.23204 0.23391 0.24439 0.24858 0.24991 0.25367 0.28060 0.30514 0.30669 0.32281 0.32457 0.33485 0.33582 0.33615 0.33707 0.33878 0.33892 0.33898 0.33979 0.34122 0.34164 0.34501 0.35419 0.35537 0.37777 0.40792 0.42134 0.42932 0.43527 0.43714 0.44500 0.46177 0.50007 0.50784 0.52305 0.87772 RFO step: Lambda=-1.04319167D-08. 1 2 3 0.00201551 0.00000160 0.00000000 0.00000098 0.00000003 0.00000003 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 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 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 2.83830 2.68298 2.35423 2.66975 2.64310 1.93156 2.56748 2.57998 2.90205 2.89276 2.09066 2.08938 2.08422 2.08764 2.08820 2.08517 2.08726 2.69614 2.66405 2.68987 2.86463 2.07310 2.66161 2.06927 2.08471 2.08998 2.08946 2.07131 2.02021 2.26256 2.03819 1.98242 2.03853 1.90540 1.83777 1.86706 1.98951 1.91625 1.94211 1.91954 1.93083 1.92968 1.88719 1.89143 1.90421 1.91772 1.93466 1.93233 1.89347 1.89082 1.89378 2.08205 2.05119 2.14994 2.04951 2.12113 2.11255 2.08571 2.10069 2.09679 2.17673 1.84094 2.26547 2.07651 2.10842 2.09825 1.95100 1.93594 1.93701 1.88366 1.88477 1.86832 2.16617 2.00865 2.10836 1.42662 -2.71372 -0.64593 0.03375 -3.11678 -0.04040 3.10539 3.10746 -0.02994 3.13782 -0.01334 -0.00987 3.12215 -3.13896 -0.00181 0.00249 -3.13995 3.12289 -1.07670 1.03476 1.07360 -3.12598 -1.01453 -1.11868 0.96492 3.07637 3.11682 1.02416 -1.07847 -1.07847 3.11206 1.00943 1.10009 -0.99257 -3.09520 3.13688 -0.00638 -0.00034 3.13958 0.00186 -3.13807 -3.13896 0.00430 -0.00124 3.14023 3.13958 -0.00213 -0.02929 2.07394 -2.13466 3.11311 -1.06685 1.00774 -0.00099 3.14150 3.14072 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00014 -0.00010 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00013 -0.00013 -0.00011 -0.00007 -0.00019 -0.00213 -0.00184 -0.00208 -0.00179 -0.00071 -0.00084 -0.00076 -0.00089 0.00019 -0.00012 0.00012 0.00008 0.00020 0.00017 0.00018 0.00020 0.00017 0.00018 0.00018 0.00016 0.00017 -0.00016 -0.00015 -0.00017 -0.00018 -0.00017 -0.00019 -0.00017 -0.00017 -0.00018 -0.00028 -0.00034 0.00003 -0.00003 0.00006 0.00012 0.00000 0.00006 -0.00006 -0.00004 0.00000 0.00002 0.00039 0.00041 0.00040 0.00033 0.00034 0.00034 -0.00003 0.00001 -0.00006 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00003 -0.00001 -0.00007 -0.00033 -0.00030 -0.00026 -0.00023 0.00006 0.00000 -0.00001 -0.00007 -0.00002 -0.00005 0.00006 0.00001 0.00017 0.00013 0.00014 0.00015 0.00012 0.00012 0.00019 0.00016 0.00016 -0.00023 -0.00021 -0.00022 -0.00020 -0.00018 -0.00019 -0.00022 -0.00020 -0.00021 0.00000 -0.00008 0.00003 -0.00005 -0.00001 0.00007 -0.00011 -0.00003 0.00002 0.00001 0.00012 0.00011 0.00100 0.00102 0.00102 0.00089 0.00092 0.00092 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00011 -0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00007 -0.00006 -0.00009 -0.00008 -0.00026 -0.00247 -0.00214 -0.00234 -0.00202 -0.00065 -0.00083 -0.00077 -0.00095 0.00017 -0.00017 0.00018 0.00009 0.00036 0.00030 0.00032 0.00035 0.00029 0.00030 0.00038 0.00032 0.00033 -0.00040 -0.00037 -0.00039 -0.00038 -0.00036 -0.00037 -0.00039 -0.00037 -0.00038 -0.00028 -0.00042 0.00006 -0.00008 0.00005 0.00019 -0.00011 0.00003 -0.00004 -0.00003 0.00012 0.00013 0.00139 0.00143 0.00143 0.00122 0.00126 0.00126 -0.00008 0.00002 -0.00009 0.00001 2.83830 2.68295 2.35423 2.66974 2.64310 1.93156 2.56746 2.57998 2.90206 2.89273 2.09066 2.08938 2.08422 2.08764 2.08819 2.08518 2.08726 2.69616 2.66404 2.68987 2.86463 2.07310 2.66161 2.06927 2.08471 2.08997 2.08947 2.07131 2.02024 2.26267 2.03810 1.98240 2.03851 1.90540 1.83778 1.86706 1.98952 1.91625 1.94209 1.91956 1.93081 1.92971 1.88714 1.89144 1.90422 1.91771 1.93466 1.93236 1.89345 1.89082 1.89378 2.08209 2.05114 2.14995 2.04950 2.12114 2.11255 2.08571 2.10070 2.09677 2.17675 1.84093 2.26546 2.07651 2.10843 2.09825 1.95101 1.93596 1.93701 1.88368 1.88473 1.86831 2.16619 2.00863 2.10837 1.42655 -2.71378 -0.64601 0.03367 -3.11704 -0.04286 3.10324 3.10512 -0.03196 3.13718 -0.01417 -0.01064 3.12120 -3.13878 -0.00198 0.00267 -3.13986 3.12326 -1.07639 1.03508 1.07396 -3.12569 -1.01422 -1.11830 0.96524 3.07670 3.11642 1.02379 -1.07886 -1.07885 3.11170 1.00905 1.09970 -0.99293 -3.09558 3.13660 -0.00680 -0.00028 3.13950 0.00191 -3.13788 -3.13907 0.00433 -0.00128 3.14020 3.13970 -0.00201 -0.02790 2.07537 -2.13324 3.11433 -1.06559 1.00899 -0.00107 3.14152 3.14064 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.008362 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724068e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 12 12 13 13 13 14 5 11 11 8 11 23 8 14 6 7 15 16 17 18 19 20 21 10 10 12 13 22 14 24 25 26 27 28 1.502 1.4198 1.2458 1.4128 1.3987 1.0221 1.3587 1.3653 1.5357 1.5308 1.1063 1.1057 1.1029 1.1047 1.105 1.1034 1.1045 1.4267 1.4098 1.4234 1.5159 1.097 1.4085 1.095 1.1032 1.106 1.1057 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 11 8 1 1 1 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 3 3 4 10 10 12 8 8 9 1 1 2 9 9 14 9 9 9 25 25 26 4 4 12 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 11 23 23 14 6 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 10 10 12 13 13 9 22 22 2 3 3 14 24 24 25 26 27 26 27 27 12 28 28 115.7497 129.6353 116.7796 113.5842 116.7991 109.1713 105.2963 106.9744 113.9908 109.7928 111.2748 109.9813 110.6281 110.5624 108.1279 108.3708 109.1034 109.8771 110.8479 110.7143 108.4877 108.3361 108.5057 119.2926 117.5244 123.1825 117.428 121.5316 121.0403 119.5023 120.3606 120.1371 124.7177 105.4783 129.8016 118.9754 120.8037 120.2209 111.784 110.9213 110.9825 107.9258 107.9892 107.0468 124.1125 115.0871 120.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 11 11 23 23 8 8 23 23 14 14 8 8 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 3 3 4 4 12 12 13 13 10 10 13 13 10 10 10 12 12 12 9 9 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 5 5 5 11 11 8 8 8 8 11 11 11 11 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 6 7 15 2 3 4 10 4 10 1 2 1 2 3 10 12 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 8 22 8 22 14 24 14 24 25 26 27 25 26 27 4 28 4 81.7391 -155.4845 -37.0088 1.9339 -178.5784 -2.3147 177.9255 178.0443 -1.7155 179.7841 -0.764 -0.5656 178.8862 -179.849 -0.1035 0.1428 -179.906 178.9285 -61.6901 59.2873 61.513 -179.1055 -58.1282 -64.0957 55.2857 176.2631 178.5805 58.68 -61.792 -61.7916 178.3078 57.8358 63.0306 -56.8699 -177.3419 179.7302 -0.3656 -0.0196 179.8847 0.1064 -179.7981 -179.8491 0.2464 -0.0711 179.922 179.8846 -0.1223 -1.6781 118.828 -122.3072 178.368 -61.1259 57.739 -0.0566 179.9948 179.9502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287680 0.000000 2.221505 2.381865 0.000000 4.182386 2.920802 2.395957 0.000000 1.484591 2.748931 3.617846 5.284335 0.000000 2.431407 3.145347 4.205968 5.859455 1.517717 0.000000 2.334062 4.155385 4.517386 6.392207 1.518661 2.551882 0.000000 3.586461 3.053042 1.420475 1.367319 4.915247 5.464941 5.874013 0.000000 5.921033 5.371757 3.705607 2.825801 7.302464 7.774912 8.175149 2.414786 0.000000 4.629905 4.413269 2.434905 2.447830 6.051324 6.533008 6.864625 1.415485 1.399274 0.000000 1.385869 1.202636 1.414347 2.903294 2.445429 3.073730 3.622798 2.519611 4.925957 3.765540 0.000000 6.303888 5.283047 4.173383 2.425915 7.559337 8.058972 8.565527 2.752929 1.407118 2.420000 5.126816 0.000000 7.136518 6.789522 4.948653 4.316991 8.564635 8.992942 9.338607 3.796004 1.491293 2.513801 6.258525 2.510953 0.000000 5.531488 4.194508 3.626144 1.358205 6.639187 7.175910 7.740184 2.328155 2.417646 2.766173 4.256682 1.399572 3.787281 0.000000 2.098039 2.493530 3.914093 5.112837 1.113287 2.192429 2.201536 5.030034 7.442028 6.304920 2.586653 7.496999 8.797770 6.427875 0.000000 3.399945 4.019590 5.280019 6.843664 2.174551 1.095691 2.831387 6.527585 8.853370 7.622608 4.090662 9.091263 10.084283 8.152571 2.617318 0.000000 2.754189 2.609463 4.040982 5.357552 2.170198 1.100924 3.500865 5.120167 7.377554 6.239275 2.870154 7.540087 8.637639 6.608859 2.483280 1.770317 0.000000 2.636674 3.728338 4.226713 6.148493 2.178109 1.096885 2.846465 5.531551 7.709089 6.411715 3.389234 8.168638 8.804258 7.445221 3.106892 1.770308 1.768535 0.000000 3.326413 4.869098 5.539393 7.304375 2.170825 2.863452 1.095799 6.879882 9.216172 7.919637 4.527195 9.547452 10.406503 8.653041 2.588433 2.707967 3.853739 3.271981 0.000000 2.559249 4.384512 4.517096 6.271681 2.171813 3.498663 1.098380 5.784210 8.016032 6.749546 3.769032 8.386092 9.168587 7.577470 2.531644 3.852999 4.327058 3.823964 1.776014 0.000000 2.582397 4.681705 4.606825 6.737390 2.177136 2.806210 1.098114 6.013936 8.195696 6.827996 3.959038 8.754588 9.239368 8.073979 3.117021 3.156031 3.821349 2.659608 1.773513 1.762212 0.000000 4.663020 4.912631 2.669469 3.423256 6.123870 6.556602 6.774494 2.183306 2.164085 1.084420 4.072015 3.410607 2.738870 3.850263 6.552935 7.649958 6.391439 6.266964 7.853191 6.687872 6.567905 0.000000 2.280618 3.225960 1.025921 3.286068 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13234 0.85934 0.94483 0.89499 0.97941 1.18699 1.27345 0.16860 0.39606 0.48007 1.13245 0.85921 0.97598 0.82477 1.29519 1.06916 1.05138 0.40144 0.20745 0.36504 1.15911 0.83116 0.82063 0.74280 0.95556 0.98037 1.18943 0.13515 0.16526 0.48617 1.15972 0.83034 0.88711 0.74217 1.06920 1.00971 0.85790 0.10959 0.06193 0.27817 1.17449 0.81409 0.75305 0.52162 0.69355 0.92046 0.91899 0.00625 0.09144 0.05697 1.17420 0.81433 0.72748 0.67473 0.93162 0.93795 0.86618 0.22820 0.23489 0.11963 1.17421 0.81429 0.72776 0.68273 0.90991 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-4.0651 5.0261 12.3013 1.6533 -4378.8014 -579.0083 -276.8613 12.2435 -98.6814 68.7871 15.0616 -124.7274 -3.7972 -893.2330 -876.3092 -151.6772 13.3116 -37.6114 13.7986 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 0 180.11919999999992 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362733 0.000000 2.243197 2.395644 0.000000 4.320478 2.961176 2.391681 0.000000 1.501964 2.801459 3.643311 5.421088 0.000000 2.475722 3.292298 4.316449 5.873419 1.535701 0.000000 2.410869 4.208628 4.609432 6.642308 1.530782 2.571636 0.000000 3.634438 3.100146 1.412773 1.358651 4.969578 5.541868 6.000848 0.000000 5.950597 5.499960 3.720726 2.865990 7.361497 7.904820 8.268039 2.450303 0.000000 4.609505 4.494950 2.427855 2.450174 6.057928 6.656157 6.899638 1.426736 1.409752 0.000000 1.419771 1.245804 1.398668 2.972035 2.474770 3.175986 3.689852 2.544244 4.984052 3.777853 0.000000 6.393020 5.395162 4.180557 2.450421 7.671936 8.137028 8.752737 2.768122 1.423420 2.421199 5.201132 0.000000 7.138470 6.948170 4.981208 4.381878 8.602880 9.164021 9.375585 3.854866 1.515898 2.553539 6.323196 2.559166 0.000000 5.664260 4.271302 3.620869 1.365268 6.786321 7.200671 7.995144 2.320026 2.439737 2.755175 4.334232 1.408464 3.839651 0.000000 2.109522 2.451129 3.880441 5.289442 1.106327 2.175537 2.190030 5.066012 7.495986 6.278620 2.560480 7.639636 8.820796 6.630247 0.000000 3.439846 4.078141 5.364151 6.821937 2.177446 1.105652 2.842580 6.578270 8.968085 7.730758 4.146956 9.144040 10.249116 8.143085 2.540441 0.000000 2.744712 2.767818 4.082601 5.250102 2.183630 1.102921 3.520465 5.122066 7.465647 6.325504 2.929869 7.542256 8.792652 6.523177 2.492014 1.788222 0.000000 2.724929 3.996274 4.478288 6.232252 2.184160 1.104733 2.825037 5.724397 7.952853 6.672676 3.602349 8.328918 9.102162 7.529985 3.095922 1.792433 1.798442 0.000000 3.389916 4.870738 5.609124 7.514836 2.171324 2.841743 1.105026 6.980999 9.299447 7.947196 4.564092 9.713197 10.443991 8.875534 2.549018 2.666055 3.843973 3.198288 0.000000 2.643890 4.396206 4.589877 6.621573 2.182453 3.523609 1.103424 5.930473 8.099842 6.747870 3.815558 8.628028 9.156645 7.935549 2.523743 3.851025 4.350469 3.827585 1.792182 0.000000 2.668899 4.798174 4.772316 6.981277 2.181600 2.823825 1.104531 6.184271 8.327209 6.926313 4.076113 8.949313 9.325458 8.313595 3.107065 3.194262 3.828508 2.627595 1.791370 1.791983 0.000000 4.555802 4.984046 2.651857 3.430221 6.055130 6.705140 6.688907 2.195740 2.178037 1.097036 4.045896 3.426110 2.774638 3.851570 6.425317 7.792340 6.534880 6.584867 7.776608 6.500155 6.573692 0.000000 2.228723 3.220704 1.022136 3.292367 3.730431 4.461707 4.406266 2.083734 3.962025 2.557287 2.035931 4.715559 4.994920 4.402045 4.188285 5.525903 4.440686 4.421538 5.478248 4.340502 4.369785 2.333620 0.000000 7.481998 6.386354 5.274800 3.426260 8.742511 9.179178 9.839553 3.862109 2.195803 3.426320 6.268521 1.095012 2.788945 2.176096 8.675456 10.173317 8.541297 9.378066 10.791750 9.703819 10.044231 4.352261 5.799981 0.000000 6.980283 7.158486 4.973806 4.902029 8.477060 9.081635 9.096607 4.090503 2.180863 2.668642 6.366455 3.479398 1.103179 4.620445 8.801516 10.176833 8.830633 8.923598 10.189473 8.849742 8.944981 2.428097 4.761511 3.858637 0.000000 7.800237 7.534112 5.643274 4.884922 9.247671 9.658234 10.089512 4.486629 2.172197 3.274212 6.957850 2.886654 1.105967 4.205265 9.503039 10.747964 9.215874 9.541239 11.149758 9.960932 9.992496 3.529404 5.686046 2.862510 1.786397 0.000000 7.829904 7.528301 5.669412 4.887840 9.276777 9.945189 10.021235 4.502417 2.172760 3.294436 6.972269 2.865194 1.105695 4.192586 9.404664 11.012161 9.578899 9.956865 11.081453 9.707338 10.040280 3.560559 5.728807 2.821620 1.786895 1.778397 0.000000 6.342081 4.618557 4.471252 2.081910 7.312871 7.649677 8.605720 3.290895 3.442898 3.850675 4.947844 2.183160 4.737878 1.096090 7.032353 8.513960 6.875571 8.076486 9.409548 8.578231 9.010503 4.946581 5.338442 2.520877 5.605853 4.994009 4.973796 0.000000 1.9352982 0.2693489 0.2457501 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= 164 164 164 164 164 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 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= 5611 LenP2D= 18568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.48D-03 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.252834768481 -648.212521887148 0.040312881334 -648.478448865014 -0.265926977866 -648.448189090956 0.030259774057 -648.557811772969 -0.109622682013 -648.594791080103 -0.036979307135 -648.595328468733 -0.000537388630 -648.595488476094 -0.000160007361 -648.595504341010 -0.000015864916 -648.595594329834 -0.000089988823 -648.595593926558 0.000000403276 -648.595594550961 -0.000000624402 -648.595594575646 -0.000000024686 -648.595594594432 -0.000000018786 -648.595594596387 -0.000000001955 -648.595594596446 -0.000000000060 -648.595594596462 -0.000000000015 -648.595594596483 -0.000000000021 -648.595594596 18 6.459815109457e+02 -3.230368276610e+03 1.077321116301e+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= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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. 4.38069605e-01 -1.48544905e+00 1.58075194e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003552985 -0.015297962 0.005934498 0.002683973 0.065820021 -0.014422682 0.008611995 0.010306328 0.003968205 -0.008150299 -0.005454785 -0.001322718 0.002210311 -0.002612483 0.005494918 0.000284147 0.007698386 -0.009787500 -0.007210146 -0.000956477 0.005476271 -0.008135388 0.004993437 -0.001044685 0.002078587 -0.005942492 0.000619093 -0.003189415 0.006721953 0.001069423 0.012880573 -0.061633907 0.009550303 0.001277324 0.005990938 0.000712106 0.010489162 -0.008680016 -0.001726344 -0.003015897 0.004920329 0.000793233 -0.003180973 -0.003415434 -0.003264378 -0.006330593 0.002038177 0.000589948 0.000945727 0.002089532 0.000327050 -0.000061075 -0.006446365 0.000892355 -0.005790382 0.002570800 -0.000392371 0.001505838 0.001786543 0.003503008 0.001115284 -0.002567078 -0.004448495 -0.001741049 -0.007226699 -0.001845247 -0.002571755 0.005449059 -0.000902248 0.006284020 0.002146301 0.000636222 -0.002808123 -0.002842732 -0.000459294 0.002569636 0.001106962 -0.002444925 0.002584349 0.000773804 0.002588679 0.000217153 -0.001336141 -0.000094425 0.065820021 0.011075891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.603741690860 -648.603793995935 -0.000052305074 -648.603794239007 -0.000000243072 -648.603764109720 0.000030129288 -648.603763889964 0.000000219755 -648.603764328542 -0.000000438578 -648.603764356842 -0.000000028300 -648.603764368877 -0.000000012035 -648.603764369737 -0.000000000860 -648.603764369790 -0.000000000053 -648.603764369802 -0.000000000012 -648.603764370 11 6.454897679117e+02 -3.210825094188e+03 1.067818930040e+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= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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. (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 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 -18.790178 -18.744061 -14.043980 -13.992424 -10.043961 -9.986499 -9.957704 -9.937652 -9.936003 -9.918341 -9.909188 -9.905678 -9.889543 -9.884387 -0.999837 -0.920753 -0.893566 -0.840891 -0.751213 -0.719708 -0.688649 -0.652536 -0.623827 -0.602359 -0.579257 -0.534616 -0.512613 -0.490938 -0.466255 -0.445198 -0.436695 -0.414321 -0.401511 -0.396124 -0.389907 -0.383306 -0.370435 -0.361338 -0.350427 -0.349661 -0.346638 -0.341823 -0.327037 -0.319124 -0.312435 -0.289313 -0.278050 -0.248444 -0.242451 -0.229250 -0.204927 -0.194853 -0.056779 -0.050568 0.006923 0.056337 0.064277 0.087160 0.087788 0.091913 0.100243 0.115961 0.119451 0.131824 0.138419 0.140260 0.151490 0.152038 0.167533 0.168070 0.170358 0.178965 0.182749 0.191315 0.192216 0.205664 0.209125 0.217529 0.236807 0.238535 0.258978 0.260667 0.269430 0.275028 0.280308 0.285937 0.297253 0.302104 0.314226 0.321068 0.328090 0.331910 0.333917 0.346326 0.360251 0.366351 0.369986 0.381263 0.391217 0.391892 0.400238 0.411979 0.424961 0.429649 0.460487 0.468518 0.482861 0.509512 0.521166 0.536185 0.571189 0.587038 0.589877 0.616463 0.627897 0.649855 0.664092 0.668803 0.705060 0.750876 0.787760 0.798167 0.808825 0.835085 0.845084 0.866785 0.879102 0.890750 0.924696 0.937079 0.961340 0.966219 0.973059 0.993563 1.029890 1.048808 1.054591 1.060277 1.065866 1.097868 1.115941 1.122922 1.130744 1.143533 1.215707 1.248272 1.258487 1.275592 1.320802 1.328192 1.425891 1.524927 1.676966 1.735217 22.314112 22.391344 22.485668 22.500389 22.537863 22.619178 22.627349 22.632571 22.660734 22.729589 31.474404 31.558494 41.528406 41.544637 29.116317 29.117013 22.044233 22.045535 15.959291 15.957051 15.961076 15.956893 15.955802 15.953615 15.954295 15.955974 15.956241 15.956302 2.402722 2.768746 1.945335 1.971419 1.630663 1.561014 1.721487 1.497131 1.366046 1.710201 1.535945 1.679183 1.600825 1.466462 1.549608 1.335872 1.405872 1.360256 1.285988 1.218283 1.175295 1.676818 1.502651 1.206733 1.388861 1.436853 1.322385 1.114519 1.399248 1.576759 1.236280 1.667817 1.477662 1.330084 2.282877 2.264610 1.655855 2.126886 1.719215 1.599384 2.271486 1.623088 2.091499 1.911083 1.166748 1.249126 1.206355 1.078885 1.136116 1.600324 1.555617 1.392505 1.042783 1.376979 0.952510 1.144283 1.164930 1.112033 1.375418 1.180466 1.106018 1.330662 1.614720 1.633368 1.461827 1.961275 1.400421 1.350292 1.639711 1.484963 1.657681 1.448830 1.258623 1.443206 1.664198 1.956784 1.619157 1.325247 1.481532 1.958206 1.771613 1.740343 1.442393 1.511116 2.001468 2.006878 2.345341 2.295723 1.902772 1.928862 2.828434 2.135786 1.927254 2.417289 2.687402 2.488195 2.562221 2.535751 2.716378 2.924029 1.925471 2.230533 2.274933 2.276716 2.150130 2.674761 2.521024 2.509822 2.738250 2.795880 2.836120 2.885893 2.954052 2.900437 2.878377 2.769036 3.050423 2.916146 2.713765 2.831253 2.972656 2.692626 2.540082 2.692378 2.577455 2.639145 2.662064 2.628558 2.617227 2.635334 2.910855 2.709897 2.769665 2.752264 3.174441 2.984625 3.340760 4.024151 5.094370 5.282638 57.407328 57.396097 57.414457 57.407797 57.405382 57.389090 57.372661 57.397534 57.397061 57.384419 80.072912 80.070608 105.847835 105.844066 6.454897679117D+02 PT2056.900S 2018-01-10T16:47:06.000+01:00 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.316066 -0.182075 -0.465648 -0.005832 0.049092 -0.709202 -0.704957 0.212595 0.502040 -0.539060 0.274598 -0.322016 -0.811561 -0.336498 0.233471 0.217973 0.261654 0.221186 0.209932 0.235350 0.223048 0.240669 0.331372 0.235782 0.227926 0.239702 0.236811 0.239715 0.00000 -9.98650 -9.95770 -9.93765 -9.93600 -9.91834 -9.90919 -9.90568 -9.88954 -9.88439 -0.99984 -0.92075 -0.89357 -0.84089 -0.75121 -0.71971 -0.68865 -0.65254 -0.62383 -0.60236 -0.57926 -0.53462 -0.51261 -0.49094 -0.46625 -0.44520 -0.43669 -0.41432 -0.40151 -0.39612 -0.38991 -0.38331 -0.37044 -0.36134 -0.35043 -0.34966 -0.34664 -0.34182 -0.32704 -0.31912 -0.31244 -0.28931 -0.27805 -0.24844 -0.24245 -0.22925 -0.20493 -0.19485 -0.05678 -0.05057 0.00692 0.05634 0.06428 0.08716 0.08779 0.09191 0.10024 0.11596 0.11945 0.13182 0.13842 0.14026 0.15149 0.15204 0.16753 0.16807 0.17036 0.17896 0.18275 0.19132 0.19222 0.20566 0.20913 0.21753 0.23681 0.23853 0.25898 0.26067 0.26943 0.27503 0.28031 0.28594 0.29725 0.30210 0.31423 0.32107 0.32809 0.33191 0.33392 0.34633 0.36025 0.36635 0.36999 0.38126 0.39122 0.39189 0.40024 0.41198 0.42496 0.42965 0.46049 0.46852 0.48286 0.50951 0.52117 0.53618 0.57119 0.58704 0.58988 0.61646 0.62790 0.64985 0.66409 0.66880 0.70506 0.75088 0.78776 0.79817 0.80883 0.83509 0.84508 0.86678 0.87910 0.89075 0.92470 0.93708 0.96134 0.96622 0.97306 0.99356 1.02989 1.04881 1.05459 1.06028 1.06587 1.09787 1.11594 1.12292 1.13074 1.14353 1.21571 1.24827 1.25849 1.27559 1.32080 1.32819 1.42589 1.52493 1.67697 1.73522 22.31411 22.39134 22.48567 22.50039 22.53786 22.61918 22.62735 22.63257 22.66073 22.72959 31.47440 31.55849 41.52841 41.54464 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|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 -18.79018 -18.74406 -14.04398 -13.99242 -10.04396 -9.98650 -9.95770 -9.93765 -9.93600 -9.91834 -9.90919 -9.90568 -9.88954 -9.88439 -0.99984 -0.92075 -0.89357 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13240 0.85932 0.94634 0.90832 0.97290 1.15772 1.28309 0.19426 0.39055 0.49310 1.13254 0.85914 0.97945 0.84605 1.29242 1.03535 1.05037 0.41278 0.21684 0.38741 1.15909 0.83116 0.82251 0.73415 0.96068 0.99106 1.18370 0.11799 0.16051 0.47965 1.15973 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0.25926 0.49043 0.17561 0.51339 0.25539 0.51096 0.26301 0.50648 0.25549 0.50672 0.25594 0.51594 0.24375 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.338006 -0.212349 -0.440510 0.006157 0.048751 -0.680983 -0.686194 0.207371 0.487011 -0.530913 0.269874 -0.314176 -0.794982 -0.329164 0.233520 0.210118 0.257037 0.214844 0.208698 0.231337 0.219536 0.226144 0.333965 0.231221 0.226023 0.238025 0.237334 0.240313 0.00000 5.31247342e-01 -1.58096315e+00 -8.40679154e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3503 -4.0184 -0.2137 4.2446 -58.5091 -83.8961 -84.9830 0.1199 0.6452 -0.1205 17.2870 -8.1000 -9.1869 0.1199 0.6452 -0.1205 16.8530 -2.4277 30.4832 24.3513 4.7059 8.5783 -5.8620 3.8868 8.7628 0.9050 -4449.7219 -650.3148 -233.7963 -2.3600 -95.8690 53.7000 25.5502 -108.6406 22.9648 -924.0950 -899.0258 -154.9381 7.4431 -31.0214 6.8707 0 -648.6037644 7.535E-9 6.033E-6 12.8524251,-6.0221633,-6.8302618,0.0891799,0.4796753,-0.08958 C01 [X(C10H14N2O2)] 0.5312473 -1.5809631 -0.0840679 @ 0.000003896 0.000001953 0.000002861 -0.000001924 -0.000005211 -0.000002548 0.000027759 0.000005411 0.000003831 0.000006236 -0.000003621 -0.000006131 0.000004827 0.000000386 0.000000042 -0.000003257 -0.000003629 0.000000242 0.000002162 0.000003439 0.000000686 -0.000016022 0.000010775 0.000004238 -0.000006582 -0.000008506 -0.000002752 0.000004457 -0.000002363 0.000007019 -0.000023845 0.000011358 -0.000002669 0.000004046 0.000002844 -0.000011538 -0.000002915 -0.000000233 -0.000003085 -0.000001808 -0.000009459 -0.000002898 -0.000000205 0.000002382 0.000003093 0.000001161 0.000003449 -0.000000254 0.000000738 0.000000794 -0.000001766 -0.000001956 -0.000002381 -0.000001802 0.000001753 0.000005960 0.000003581 0.000000151 0.000004208 0.000005709 -0.000001905 0.000003022 0.000001504 0.000000881 -0.000005808 0.000002668 0.000000315 0.000001442 0.000000909 0.000002286 -0.000003291 -0.000004949 -0.000000889 -0.000004406 -0.000002349 0.000002715 0.000000626 0.000005243 -0.000001814 -0.000007726 0.000006864 -0.000000260 -0.000001414 -0.000005747 180.11919999999992 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239180 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14089.inp" -scrdir="/scratch/" chk=000239180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239180 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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| 0.000066 0.000022 0.153839 0.032723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.175032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.9126231003 168 392 168 52 52 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 0 180.11919999999992 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362734 0.000000 2.243197 2.395645 0.000000 4.320478 2.961176 2.391681 0.000000 1.501964 2.801460 3.643311 5.421089 0.000000 2.475722 3.292298 4.316450 5.873419 1.535701 0.000000 2.410869 4.208628 4.609432 6.642309 1.530782 2.571636 0.000000 3.634438 3.100146 1.412773 1.358652 4.969578 5.541869 6.000849 0.000000 5.950597 5.499960 3.720725 2.865990 7.361497 7.904820 8.268039 2.450302 0.000000 4.609506 4.494950 2.427854 2.450174 6.057928 6.656157 6.899638 1.426736 1.409752 0.000000 1.419771 1.245804 1.398669 2.972035 2.474770 3.175986 3.689852 2.544244 4.984052 3.777853 0.000000 6.393020 5.395161 4.180556 2.450420 7.671936 8.137028 8.752737 2.768121 1.423420 2.421199 5.201132 0.000000 7.138470 6.948169 4.981207 4.381877 8.602880 9.164021 9.375585 3.854866 1.515898 2.553539 6.323196 2.559166 0.000000 5.664261 4.271302 3.620869 1.365268 6.786322 7.200671 7.995145 2.320027 2.439737 2.755175 4.334233 1.408464 3.839651 0.000000 2.109523 2.451129 3.880442 5.289443 1.106328 2.175537 2.190031 5.066012 7.495986 6.278620 2.560480 7.639636 8.820796 6.630248 0.000000 3.439846 4.078142 5.364152 6.821938 2.177446 1.105652 2.842581 6.578271 8.968085 7.730758 4.146956 9.144040 10.249116 8.143086 2.540441 0.000000 2.744713 2.767818 4.082602 5.250102 2.183630 1.102922 3.520465 5.122067 7.465647 6.325504 2.929869 7.542256 8.792652 6.523178 2.492014 1.788222 0.000000 2.724929 3.996274 4.478288 6.232252 2.184160 1.104733 2.825037 5.724397 7.952852 6.672676 3.602349 8.328918 9.102161 7.529986 3.095922 1.792433 1.798442 0.000000 3.389916 4.870738 5.609124 7.514836 2.171323 2.841743 1.105025 6.980999 9.299447 7.947196 4.564091 9.713197 10.443990 8.875535 2.549018 2.666055 3.843973 3.198289 0.000000 2.643889 4.396206 4.589878 6.621574 2.182452 3.523608 1.103424 5.930473 8.099842 6.747870 3.815558 8.628028 9.156644 7.935550 2.523743 3.851025 4.350469 3.827585 1.792181 0.000000 2.668899 4.798174 4.772317 6.981278 2.181599 2.823824 1.104530 6.184271 8.327209 6.926314 4.076113 8.949312 9.325458 8.313596 3.107065 3.194262 3.828508 2.627595 1.791370 1.791983 0.000000 4.555802 4.984046 2.651856 3.430221 6.055131 6.705140 6.688907 2.195740 2.178037 1.097037 4.045897 3.426110 2.774638 3.851571 6.425318 7.792340 6.534881 6.584867 7.776608 6.500155 6.573692 0.000000 2.228724 3.220705 1.022136 3.292367 3.730432 4.461707 4.406266 2.083734 3.962025 2.557288 2.035931 4.715559 4.994920 4.402046 4.188286 5.525904 4.440686 4.421538 5.478248 4.340502 4.369785 2.333620 0.000000 7.481998 6.386353 5.274800 3.426259 8.742511 9.179178 9.839553 3.862109 2.195803 3.426319 6.268521 1.095011 2.788945 2.176095 8.675455 10.173317 8.541297 9.378065 10.791750 9.703818 10.044230 4.352261 5.799981 0.000000 6.980283 7.158485 4.973805 4.902029 8.477060 9.081635 9.096607 4.090502 2.180863 2.668642 6.366456 3.479399 1.103179 4.620445 8.801516 10.176833 8.830633 8.923597 10.189472 8.849742 8.944981 2.428097 4.761510 3.858637 0.000000 7.800237 7.534112 5.643274 4.884922 9.247672 9.658234 10.089512 4.486629 2.172197 3.274211 6.957850 2.886654 1.105967 4.205265 9.503040 10.747964 9.215874 9.541238 11.149758 9.960932 9.992496 3.529404 5.686046 2.862510 1.786397 0.000000 7.829905 7.528300 5.669412 4.887839 9.276777 9.945188 10.021235 4.502417 2.172760 3.294435 6.972269 2.865195 1.105695 4.192585 9.404664 11.012161 9.578899 9.956865 11.081452 9.707338 10.040280 3.560559 5.728807 2.821619 1.786895 1.778397 0.000000 6.342081 4.618557 4.471252 2.081910 7.312871 7.649677 8.605720 3.290895 3.442898 3.850674 4.947844 2.183160 4.737878 1.096089 7.032353 8.513960 6.875571 8.076485 9.409548 8.578231 9.010503 4.946581 5.338443 2.520877 5.605854 4.994009 4.973796 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:6,7,13,12,14,10,5,9,8,11,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:28OO1NN2CCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s3s4;;s8s9;s1s2s3;s9;s9;s4s12;s5;s6;s6;s6;s7;s7;s7;s10;s3;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9352981 0.2693489 0.2457501 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= 5611 LenP2D= 18568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.48D-03 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.265242193028 -648.170463118022 0.094779075006 -648.462109522030 -0.291646404008 -648.466316168524 -0.004206646494 -648.550512197978 -0.084196029454 -648.602916701980 -0.052404504002 -648.603470469529 -0.000553767549 -648.603721950071 -0.000251480543 -648.603748746808 -0.000026796736 -648.603751554027 -0.000002807220 -648.603733528938 0.000018025090 -648.603733316155 0.000000212783 -648.603733733297 -0.000000417142 -648.603733752731 -0.000000019434 -648.603733784082 -0.000000031351 -648.603733784516 -0.000000000435 -648.603733784591 -0.000000000075 -648.603733784609 -0.000000000018 -648.603733785 18 6.454899659050e+02 -3.210825435223e+03 1.067819112433e+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= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191965. 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= 6.93D-15 1.15D-09 XBig12= 3.29D+02 1.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.05D+02 2.60D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.28D-01 7.68D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.42D-04 1.16D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.02D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.20D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.13D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.875 -0.427 127.190 -1.706 -3.615 75.886 315.235 -0.227 262.680 -5.003 -16.797 114.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1091.100S 2018-01-10T16:51:49.000+01:00 -18.79017 -18.74406 -14.04398 -13.99241 -10.04396 -9.98649 -9.95770 -9.93765 -9.93600 -9.91834 -9.90918 -9.90568 -9.88954 -9.88439 -0.99984 -0.92075 -0.89356 -0.84089 -0.75121 -0.71971 -0.68865 -0.65253 -0.62383 -0.60236 -0.57925 -0.53461 -0.51261 -0.49094 -0.46625 -0.44519 -0.43669 -0.41432 -0.40151 -0.39612 -0.38990 -0.38331 -0.37043 -0.36134 -0.35042 -0.34966 -0.34664 -0.34182 -0.32703 -0.31912 -0.31244 -0.28931 -0.27805 -0.24844 -0.24245 -0.22925 -0.20493 -0.19485 -0.05678 -0.05056 0.00692 0.05634 0.06429 0.08717 0.08779 0.09192 0.10027 0.11596 0.11945 0.13183 0.13842 0.14027 0.15150 0.15204 0.16754 0.16807 0.17036 0.17896 0.18275 0.19132 0.19221 0.20565 0.20913 0.21753 0.23683 0.23852 0.25894 0.26068 0.26943 0.27507 0.28031 0.28595 0.29727 0.30211 0.31425 0.32109 0.32810 0.33191 0.33390 0.34634 0.36028 0.36634 0.37001 0.38126 0.39133 0.39191 0.40022 0.41204 0.42499 0.42965 0.46049 0.46852 0.48289 0.50951 0.52117 0.53618 0.57119 0.58705 0.58988 0.61646 0.62787 0.64983 0.66410 0.66881 0.70503 0.75087 0.78776 0.79816 0.80884 0.83508 0.84511 0.86679 0.87910 0.89074 0.92469 0.93708 0.96134 0.96621 0.97308 0.99355 1.02987 1.04881 1.05459 1.06028 1.06588 1.09787 1.11594 1.12293 1.13074 1.14356 1.21572 1.24827 1.25849 1.27560 1.32078 1.32820 1.42588 1.52495 1.67700 1.73521 22.31412 22.39134 22.48568 22.50040 22.53787 22.61918 22.62736 22.63258 22.66074 22.72960 31.47440 31.55850 41.52841 41.54464 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.338022 -0.212355 -0.440499 0.006111 0.048848 -0.681006 -0.686176 0.207416 0.486962 -0.530957 0.269904 -0.314205 -0.794948 -0.329046 0.233507 0.210123 0.257037 0.214839 0.208679 0.231331 0.219514 0.226110 0.333964 0.231224 0.226012 0.238015 0.237330 0.240287 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 O O N N C C C C C C C C C C -0.338022 -0.212355 -0.106535 0.006111 0.282355 0.000993 -0.026651 0.207416 0.486962 -0.304847 0.269904 -0.082981 -0.093591 -0.088759 0.00000 -5.51221377e-01 -1.55624810e+00 2.50789592e-01 2.05874539e+02 -4.27138323e-01 1.27189536e+02 -1.70575076e+00 -3.61531734e+00 7.58856897e+01 -15.9687 -3.7286 -0.0008 -0.0008 -0.0005 4.4082 13.8139 41.3378 50.5914 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 5.4001 41.2988 50.5884 62.6331 78.0105 102.1704 185.9003 194.3683 207.5307 218.6477 230.4617 242.2709 284.5339 364.5032 392.1919 397.0430 443.6129 452.7687 507.2160 582.4341 627.0738 642.2444 700.2574 707.6638 743.3063 754.8413 830.0146 841.1521 877.8272 887.6907 907.7837 926.5749 941.9725 956.0804 960.3422 980.7566 1025.9647 1048.0819 1100.6891 1108.9166 1134.4216 1156.1677 1183.6008 1188.5924 1272.1762 1314.0060 1322.0741 1338.1452 1348.7828 1375.4465 1380.0556 1395.6452 1399.2057 1456.1353 1457.3255 1465.0094 1468.1785 1472.5901 1475.0997 1487.4488 1509.7331 1571.1233 1598.0839 1695.0263 2982.5700 2987.5031 2991.5068 3022.2335 3063.9959 3082.3322 3089.8657 3091.9231 3097.4503 3103.0127 3117.7401 3128.7266 3156.2214 3549.5786 3.6942 3.0759 1.1355 4.7401 4.1695 4.7859 2.0922 1.2318 3.5463 4.0026 3.5840 1.2402 4.3071 3.2849 3.4303 3.2025 2.8083 2.5922 5.7292 3.1974 6.4488 1.4317 6.2938 4.7588 3.0522 4.6842 1.3670 3.9422 1.4441 5.4130 2.8019 1.2241 1.3841 7.0040 1.3997 1.9858 2.7115 1.5684 2.1281 1.5890 2.2501 2.0483 1.8766 1.6340 2.3466 2.1685 1.4247 1.3337 4.1804 2.1986 1.2665 1.2324 1.2249 1.7734 1.1470 1.0503 1.0467 1.0558 1.2499 1.0497 2.3762 4.3029 5.7064 8.9557 1.0371 1.0356 1.0359 1.0863 1.0974 1.0994 1.0994 1.0987 1.1004 1.1006 1.0923 1.0879 1.0978 1.0759 0.0001 0.0031 0.0017 0.0110 0.0149 0.0294 0.0426 0.0274 0.0900 0.1127 0.1122 0.0429 0.2054 0.2571 0.3109 0.2975 0.3256 0.3131 0.8684 0.6391 1.4941 0.3479 1.8184 1.4041 0.9936 1.5725 0.5549 1.6434 0.6556 2.5131 1.3604 0.6192 0.7236 3.7721 0.7606 1.1254 1.6816 1.0151 1.5190 1.1512 1.7061 1.6132 1.5489 1.3601 2.2376 2.2060 1.4671 1.4071 4.4808 2.4506 1.4212 1.4143 1.4129 2.2154 1.4353 1.3281 1.3293 1.3490 1.6024 1.3683 3.1910 6.2579 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