Gaussian 09 GINC-KIMIK2031 CBGUSER 000244078 EM64L-G09RevD.01 19-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17695.inp" -scrdir="/scratch/" chk=000244078.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 000244078 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 3 5 6 4 15 16 7 8 9 10 17 11 18 12 19 13 20 13 21 14 22 14 23 24 25 1.2202 1.4917 1.4509 1.389 1.5091 1.1113 1.1243 1.4031 1.4009 1.4501 1.3727 1.0961 1.3963 1.0943 1.3986 1.0874 1.3617 1.0896 1.4284 1.0857 1.3995 1.0892 1.3981 1.0887 1.0922 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 15 3 3 7 1 1 2 2 2 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 9 9 10 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 4 15 16 15 16 16 7 8 8 2 9 9 10 17 17 11 18 18 12 19 19 13 20 20 13 21 21 14 22 22 14 23 23 10 24 24 12 25 25 118.5865 119.465 121.8392 110.8948 109.7287 107.9189 112.0886 109.7222 106.3022 119.3877 120.5547 120.0567 117.1809 127.7652 115.0524 120.7153 117.3581 121.9261 119.8794 119.5819 120.5386 119.7868 120.4933 119.7192 122.0382 115.208 122.7518 119.7602 120.7292 119.5099 120.123 119.8513 120.0257 120.1937 119.8312 119.9751 120.5324 120.9687 118.4987 119.96 119.9921 120.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 15 15 16 16 3 3 8 8 3 3 7 7 1 1 2 2 2 2 17 17 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 4 15 16 1 9 1 9 10 17 10 17 7 8 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 14 22 14 22 14 23 14 23 10 24 10 24 9 24 9 24 12 25 12 25 11 25 11 25 -96.6066 139.0247 23.5969 79.6641 -44.7046 -160.1323 -1.2896 179.114 -177.4675 2.9362 -178.9272 1.3072 -2.7821 177.4523 72.2379 -108.0927 -164.7458 14.9236 -46.8865 132.7829 179.6409 -0.4588 -0.0301 179.8701 -179.5045 0.2045 0.1627 179.8717 178.8432 -0.6641 -1.611 178.8817 1.1182 -179.1911 -179.1271 0.5636 -0.0809 179.9823 -179.9802 0.083 -0.185 179.8132 -179.8962 0.1019 0.1161 -179.7178 179.5861 -0.2479 0.2074 -179.9546 -179.4871 0.351 0.059 -179.8997 179.9957 0.037 0.0745 -179.9668 -179.9237 0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5329 LenP2D= 18453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.35D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00530 0.01128 0.01302 0.01496 0.01884 0.01923 0.02063 0.02081 0.02088 0.02103 0.02106 0.02109 0.02111 0.02117 0.02121 0.02140 0.02197 0.02279 0.04356 0.05620 0.06152 0.10319 0.13447 0.14963 0.15926 0.15999 0.16000 0.16000 0.16002 0.16007 0.16019 0.16350 0.21968 0.22001 0.22114 0.22248 0.22298 0.23531 0.23694 0.24993 0.25293 0.28724 0.30807 0.31473 0.32495 0.32817 0.34128 0.34322 0.34574 0.34791 0.34906 0.34979 0.35010 0.35090 0.35312 0.35660 0.38722 0.40371 0.41702 0.41845 0.45393 0.45422 0.45842 0.46211 0.47976 0.49097 0.54141 0.77251 RFO step: Lambda=-8.59757182D-08. 1 2 3 0.00185411 0.00000138 0.00000000 0.00000089 0.00000029 0.00000029 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 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 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 2.41073 2.82669 2.73490 2.60980 2.87808 2.08695 2.08640 2.68274 2.67665 2.75052 2.62066 2.06786 2.66654 2.07160 2.67309 2.07458 2.62484 2.06619 2.71131 2.06345 2.67570 2.07069 2.67034 2.07083 2.07105 2.07076 2.04489 2.09380 2.14427 1.97343 1.88450 1.83512 1.93248 1.92748 1.90739 2.09496 2.10720 2.08101 2.09491 2.19431 1.99397 2.12402 2.02505 2.13409 2.09852 2.07964 2.10500 2.10372 2.08928 2.09014 2.13354 2.02056 2.12900 2.06545 2.09282 2.12492 2.09944 2.09072 2.09301 2.09390 2.09373 2.09556 2.10441 2.09169 2.08709 2.08975 2.09725 2.09617 -1.76276 2.37620 0.34142 1.35673 -0.78749 -2.82227 0.02265 -3.12185 -3.09615 0.04253 3.13720 -0.01159 -0.02780 3.10659 1.17429 -1.97321 -2.99156 0.14413 -0.87647 2.25922 -3.14054 0.00907 0.00687 -3.12671 -3.13905 -0.00679 -0.00331 3.12895 3.10470 -0.02319 -0.03379 3.12151 0.00106 -3.13904 -3.13288 0.01020 -0.00482 -3.13980 3.12865 -0.00634 -0.00232 3.13738 -3.13458 0.00512 0.01053 -3.12870 3.13757 -0.00166 0.00731 -3.13664 -3.13581 0.00343 -0.00087 -3.13831 3.13411 -0.00333 0.00442 -3.14132 -3.13528 0.00217 -0.00003 -0.00006 0.00010 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00001 0.00004 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00022 0.00020 -0.00005 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00012 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00004 -0.00006 0.00006 0.00010 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00007 0.00000 0.00007 0.00013 0.00012 0.00001 -0.00012 -0.00004 -0.00009 -0.00001 0.00003 -0.00003 0.00006 0.00007 -0.00014 0.00002 -0.00018 0.00016 0.00003 0.00004 -0.00007 0.00002 -0.00002 0.00000 0.00004 -0.00011 0.00007 -0.00004 0.00009 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00050 -0.00052 -0.00048 -0.00036 -0.00038 -0.00034 -0.00017 0.00021 -0.00031 0.00007 -0.00011 -0.00012 0.00004 0.00003 -0.00064 -0.00073 -0.00049 -0.00058 -0.00071 -0.00080 -0.00012 -0.00002 -0.00003 0.00007 0.00014 0.00010 0.00005 0.00001 0.00029 0.00034 -0.00011 -0.00006 -0.00010 0.00000 -0.00009 0.00001 0.00001 0.00002 -0.00009 -0.00009 -0.00005 0.00000 -0.00001 0.00004 0.00006 0.00007 0.00000 0.00002 0.00005 0.00004 -0.00005 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00004 -0.00002 0.00000 0.00006 -0.00006 0.00012 -0.00004 0.00008 0.00000 0.00006 0.00001 -0.00001 -0.00010 0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00010 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00022 -0.00010 0.00008 0.00010 0.00015 -0.00025 -0.00016 0.00010 0.00003 0.00003 -0.00006 -0.00011 0.00010 0.00002 0.00012 -0.00009 -0.00003 0.00004 0.00003 -0.00007 0.00004 -0.00004 -0.00001 0.00000 0.00008 -0.00008 -0.00009 0.00002 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00012 0.00006 -0.00001 0.00001 0.00000 -0.00090 -0.00071 -0.00095 -0.00077 -0.00058 -0.00082 0.00015 0.00006 0.00001 -0.00008 -0.00016 -0.00017 -0.00002 -0.00003 -0.00109 -0.00114 -0.00108 -0.00113 -0.00123 -0.00127 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00008 -0.00006 0.00004 -0.00001 -0.00014 0.00008 -0.00005 0.00011 0.00004 0.00013 0.00005 0.00004 0.00002 0.00000 -0.00002 0.00008 0.00004 -0.00002 -0.00005 0.00000 -0.00010 0.00014 0.00005 -0.00010 0.00000 -0.00003 0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00011 -0.00028 0.00032 -0.00009 0.00006 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00019 0.00022 -0.00003 0.00021 0.00021 0.00017 -0.00037 -0.00020 0.00001 0.00003 0.00006 -0.00009 -0.00005 0.00017 -0.00012 0.00014 -0.00027 0.00014 0.00007 0.00007 -0.00014 0.00006 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 -0.00013 0.00011 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00010 -0.00010 0.00001 -0.00002 0.00001 0.00001 -0.00140 -0.00123 -0.00142 -0.00113 -0.00096 -0.00115 -0.00002 0.00027 -0.00030 -0.00002 -0.00027 -0.00029 0.00002 0.00000 -0.00173 -0.00187 -0.00157 -0.00171 -0.00194 -0.00207 -0.00017 -0.00002 -0.00004 0.00011 0.00013 0.00018 -0.00001 0.00005 0.00028 0.00020 -0.00002 -0.00011 0.00001 0.00004 0.00004 0.00006 0.00006 0.00004 -0.00009 -0.00011 0.00003 0.00004 -0.00002 -0.00001 0.00006 -0.00003 0.00015 0.00006 -0.00005 0.00003 -0.00007 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 2.41062 2.82641 2.73522 2.60972 2.87814 2.08698 2.08642 2.68275 2.67664 2.75054 2.62066 2.06789 2.66654 2.07161 2.67309 2.07463 2.62481 2.06622 2.71131 2.06343 2.67571 2.07069 2.67035 2.07084 2.07106 2.07077 2.04470 2.09402 2.14424 1.97364 1.88471 1.83529 1.93212 1.92728 1.90740 2.09498 2.10726 2.08092 2.09486 2.19447 1.99385 2.12416 2.02477 2.13423 2.09859 2.07970 2.10486 2.10379 2.08923 2.09013 2.13358 2.02052 2.12900 2.06532 2.09293 2.12494 2.09942 2.09072 2.09302 2.09390 2.09369 2.09560 2.10450 2.09158 2.08710 2.08973 2.09726 2.09618 -1.76416 2.37498 0.34000 1.35560 -0.78844 -2.82342 0.02264 -3.12158 -3.09645 0.04252 3.13693 -0.01188 -0.02778 3.10659 1.17256 -1.97508 -2.99313 0.14242 -0.87841 2.25714 -3.14071 0.00904 0.00683 -3.12660 -3.13892 -0.00661 -0.00332 3.12899 3.10498 -0.02299 -0.03381 3.12140 0.00108 -3.13900 -3.13285 0.01026 -0.00476 -3.13976 3.12855 -0.00644 -0.00229 3.13741 -3.13460 0.00511 0.01059 -3.12873 3.13772 -0.00160 0.00726 -3.13660 -3.13588 0.00344 -0.00090 -3.13835 3.13409 -0.00336 0.00441 -3.14132 -3.13529 0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.005949 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 3 5 6 4 15 16 7 8 9 10 17 11 18 12 19 13 20 13 21 14 22 14 23 24 25 1.2757 1.4958 1.4472 1.381 1.523 1.1044 1.1041 1.4196 1.4164 1.4555 1.3868 1.0943 1.4111 1.0962 1.4145 1.0978 1.389 1.0934 1.4348 1.0919 1.4159 1.0958 1.4131 1.0958 1.096 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 2 2 2 4 4 15 3 3 7 1 1 2 2 2 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 9 9 10 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 4 15 16 15 16 16 7 8 8 2 9 9 10 17 17 11 18 18 12 19 19 13 20 20 13 21 21 14 22 22 14 23 23 10 24 24 12 25 25 117.1635 119.9659 122.8577 113.0694 107.9737 105.1449 110.7231 110.4367 109.2852 120.0323 120.7336 119.2333 120.0293 125.7245 114.246 121.6976 116.0266 122.2745 120.2363 119.1543 120.6078 120.5345 119.7072 119.7561 122.2426 115.7696 121.983 118.3415 119.9097 121.7487 120.2889 119.7895 119.9205 119.9715 119.9616 120.0668 120.5736 119.8447 119.5815 119.7341 120.1637 120.1017 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 15 15 16 16 3 3 8 8 3 3 7 7 1 1 2 2 2 2 17 17 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 4 15 16 4 15 16 1 9 1 9 10 17 10 17 7 8 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 14 22 14 22 14 23 14 23 10 24 10 24 9 24 9 24 12 25 12 25 11 25 11 -100.9989 136.1464 19.562 77.735 -45.1197 -161.7041 1.298 -178.8687 -177.3962 2.4371 179.7481 -0.6643 -1.593 177.9947 67.2817 -113.0565 -171.4037 8.2581 -50.2182 129.4436 -179.9397 0.5194 0.3934 -179.1475 -179.8541 -0.389 -0.1896 179.2755 177.8863 -1.3285 -1.9359 178.8494 0.0609 -179.8536 -179.5009 0.5847 -0.2759 -179.8971 179.2582 -0.363 -0.1331 179.7584 -179.598 0.2935 0.6034 -179.2615 179.7697 -0.0952 0.4186 -179.7161 -179.6687 0.1966 -0.0497 -179.8118 179.571 -0.191 0.2533 -179.9844 -179.638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282829 0.000000 2.731367 1.491678 0.000000 3.487270 2.471476 1.509097 0.000000 1.220204 1.450866 2.530062 3.383030 0.000000 3.555720 1.389036 2.488559 3.193692 2.482082 0.000000 3.327350 3.138187 2.514814 1.403129 3.510376 4.028980 0.000000 4.856352 3.467323 2.527747 1.400938 4.610433 3.738951 2.429088 0.000000 2.399754 2.447334 3.821397 4.595508 1.450066 2.801576 4.674684 5.696282 0.000000 4.072418 2.400287 3.757460 4.418802 2.856622 1.372661 5.029316 4.987580 2.422979 0.000000 4.623452 4.411315 3.800026 2.422920 4.793487 5.098664 1.396317 2.800412 5.820773 6.030212 0.000000 5.819691 4.652471 3.809603 2.421867 5.648576 4.875814 2.798499 1.398604 6.669104 5.998288 2.422334 0.000000 3.607533 2.791618 4.282979 5.003011 2.460085 2.422984 5.300231 5.850880 1.361736 1.428364 6.349512 6.817301 0.000000 5.726118 5.037312 4.306724 2.797702 5.725840 5.457621 2.422786 2.424369 6.724009 6.459691 1.399543 1.398091 7.037703 0.000000 3.659554 2.139886 1.111253 2.184831 3.359808 2.694682 3.438734 2.660858 4.523572 4.025441 4.596458 4.050206 4.782314 4.840732 0.000000 2.294681 2.126278 1.124274 2.164824 2.584504 3.375646 2.736284 3.327674 4.009387 4.510696 4.078424 4.496098 4.759499 4.796875 1.788931 0.000000 4.409223 2.128467 2.646696 3.156550 3.454028 1.096147 4.243735 3.284633 3.897257 2.162664 5.179254 4.432320 3.434044 5.259417 2.495367 3.690785 0.000000 2.525918 3.072709 2.708387 2.163884 2.979600 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13239 0.85929 0.96435 0.84540 1.19220 1.12469 1.10819 0.38842 0.27099 0.37756 1.15931 0.83091 0.83588 0.71329 1.01233 0.98618 1.05532 0.22177 0.03493 0.30619 1.17427 0.81417 0.72559 0.75045 0.79497 0.98714 0.87080 0.04811 0.30399 0.14309 1.17437 0.81399 0.75868 0.34730 0.86499 0.90577 0.83132 -0.06483 -0.18279 0.02826 1.17447 0.81406 0.79503 0.19323 0.87074 0.83083 0.82739 0.08656 0.08301 0.12923 1.17440 0.81420 0.76709 0.44816 0.90120 0.85705 0.83182 0.09449 0.07256 0.15490 1.17436 0.81400 0.75374 0.55227 0.88979 0.91493 0.82420 0.11963 0.19160 0.13338 1.17436 0.81404 0.75263 0.53561 0.88434 0.90518 0.84110 0.12222 0.18566 0.22586 1.17432 0.81411 0.75174 0.53026 0.86249 0.95292 0.82827 0.15728 0.07429 0.19152 1.17427 0.81423 0.74445 0.52370 0.87591 0.93346 0.84818 0.05850 0.11724 0.17583 1.17439 0.81410 0.75599 0.51622 0.87831 0.90988 0.83276 0.04698 0.11100 0.19555 1.17439 0.81413 0.75624 0.50685 0.88367 0.91158 0.82631 0.11238 0.12152 0.12072 1.17443 0.81412 0.76326 0.48808 0.87688 0.92662 0.80557 0.15945 -0.06846 0.19749 1.17439 0.81415 0.75615 0.52056 0.89276 0.89352 0.83358 0.16757 0.00907 0.17858 0.51103 0.25683 0.49571 0.23462 0.51378 0.24077 0.51212 0.20387 0.52104 0.24404 0.51194 0.23691 0.51628 0.25059 0.51889 0.24851 0.51962 0.25122 0.51640 0.24707 0.51928 0.24725 -0.2068 -3.7478 0.5872 3.7992 -73.5034 -81.5690 -80.0004 -3.1569 2.1687 5.4672 4.8542 -3.2114 -1.6428 -3.1569 2.1687 5.4672 9.2333 -23.9339 -0.7677 -10.2824 -8.8656 42.8378 1.0043 1.9169 9.8812 -4.1653 -2685.2809 -723.2385 -399.9391 -8.6700 3.5354 -83.1546 27.6224 -6.1152 2.8333 -554.9838 -522.9880 -182.9871 7.2254 19.4593 -29.3168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360053 0.000000 2.777930 1.495820 0.000000 3.602587 2.518418 1.523015 0.000000 1.275705 1.447248 2.511698 3.448283 0.000000 3.628037 1.381048 2.491675 3.228693 2.484080 0.000000 3.485137 3.169940 2.549354 1.419643 3.596419 4.016988 0.000000 4.991536 3.565743 2.555529 1.416424 4.720653 3.863954 2.446563 0.000000 2.431927 2.437851 3.808576 4.674885 1.455511 2.799740 4.757464 5.846825 0.000000 4.169030 2.417259 3.780363 4.488975 2.895342 1.386792 5.051012 5.153754 2.452595 0.000000 4.811678 4.472229 3.847854 2.454388 4.923554 5.118251 1.411072 2.822010 5.964084 6.090017 0.000000 5.997422 4.766630 3.856969 2.458261 5.800787 5.005429 2.828474 1.414538 6.869838 6.181816 2.446696 0.000000 3.679199 2.794940 4.290754 5.087133 2.490990 2.422988 5.358535 6.025018 1.389004 1.434762 6.462686 7.031050 0.000000 5.925429 5.136373 4.363102 2.840100 5.886143 5.540866 2.451802 2.448439 6.921129 6.594541 1.415917 1.413081 7.223479 0.000000 3.680608 2.115802 1.104368 2.174751 3.308908 2.672835 3.460487 2.649034 4.470558 4.012687 4.625499 4.059253 4.748226 4.867638 0.000000 2.249420 2.078318 1.104077 2.170909 2.487089 3.333101 2.795184 3.329054 3.917979 4.480322 4.147672 4.528499 4.700218 4.857561 1.801116 0.000000 4.463896 2.104977 2.627032 3.132995 3.440593 1.094263 4.169299 3.355813 3.892552 2.177438 5.123253 4.492878 3.438233 5.262364 2.468207 3.645909 0.000000 2.679873 3.069078 2.739872 2.175650 3.031946 4.120950 1.096242 3.436417 4.174679 4.991797 2.183594 3.924635 5.001643 3.448540 3.803185 2.669738 4.538043 0.000000 5.470929 3.771234 2.761796 2.180058 5.086310 3.861051 3.442208 1.097819 6.166002 5.181775 3.919801 2.178892 6.210132 3.441516 2.395146 3.606496 3.128241 4.343001 0.000000 2.676320 3.418406 4.670836 5.510067 2.167430 3.892682 5.402643 6.763479 1.093380 3.457750 6.574352 7.736515 2.175692 7.655578 5.392435 4.585159 4.984851 4.649843 7.148651 0.000000 5.260204 3.400021 4.642272 5.240139 3.987095 2.150733 5.869555 5.684369 3.448042 1.091931 6.787977 6.634960 2.213503 7.135187 4.720415 5.438440 2.515685 5.923351 5.599658 4.374445 0.000000 5.171455 5.207927 4.722499 3.445596 5.411946 5.905617 2.174433 3.917760 6.356552 6.744649 1.095760 3.439694 6.942545 2.180202 5.591061 4.883849 6.031114 2.513641 5.015540 6.821808 7.466302 0.000000 7.034805 5.650481 4.733559 3.449111 6.780384 5.728620 3.924297 2.179467 7.811638 6.888798 3.441211 1.095836 7.860350 2.179285 4.743415 5.449895 5.057430 5.020429 2.506685 8.720470 7.215125 4.347065 0.000000 4.579901 3.890845 5.386652 6.149067 3.479744 3.415179 6.351011 7.056746 2.155359 2.193660 7.389905 8.010407 1.095951 8.159669 5.819870 5.774325 4.351831 5.954232 7.234334 2.513641 2.550480 7.797247 8.816465 0.000000 6.925207 6.199067 5.458899 3.935899 6.909286 6.545379 3.444391 3.442229 7.890806 7.537287 2.182850 2.179631 8.163461 1.095800 5.943523 5.932284 6.237704 4.354720 4.347065 8.591710 8.017514 2.513091 2.511690 9.055236 0.000000 1.4400184 0.4184467 0.3793938 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5302 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.90D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.798544627096 -592.865049777992 -0.066505150896 -592.926283685990 -0.061233907998 -592.589457912559 0.336825773431 -593.043218357601 -0.453760445041 -593.060930639605 -0.017712282005 -593.063257440473 -0.002326800868 -593.063388140554 -0.000130700081 -593.063412446013 -0.000024305459 -593.063414553019 -0.000002107006 -593.063414253348 0.000000299671 -593.063414534280 -0.000000280932 -593.063414572291 -0.000000038011 -593.063414800185 -0.000000227894 -593.063414829250 -0.000000029065 -593.063414831542 -0.000000002293 -593.063414831629 -0.000000000086 -593.063414831644 -0.000000000015 -593.063414831650 -0.000000000007 -593.063414832 19 5.906236875617e+02 -3.012894318728e+03 1.012949044189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13702361e-02 -1.47451652e+00 2.31006263e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021406695 0.072252288 -0.020311936 0.006078470 -0.017804453 0.001898443 0.004025938 0.010950660 -0.012832048 0.006223215 -0.000922200 -0.009401260 0.011827079 -0.055681107 0.010382685 -0.008170394 0.004997633 -0.008377374 0.004883910 0.009720410 0.001808554 -0.000130013 -0.003422120 -0.001838710 -0.003214998 0.019192629 -0.004521732 0.007978639 -0.006860988 0.007266175 -0.001531973 0.007871564 0.005980856 -0.006538656 -0.009039531 0.000425646 0.006890557 -0.016471450 0.006398915 -0.008824703 -0.000585988 0.005766637 0.001539511 -0.000315940 0.006237407 0.003608744 -0.009250788 0.009085509 -0.000335642 0.002246583 -0.000659152 0.000592821 0.000556340 -0.000900962 0.002028489 -0.004509746 -0.004444947 0.001654023 0.002144179 0.000886678 -0.000670961 -0.005349072 0.000275613 -0.001219150 0.003464652 0.002476701 -0.003199517 -0.003930579 0.000126664 0.002231426 0.001037312 0.001569396 -0.004320119 -0.000290289 0.002702244 0.072252288 0.012740364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.071749418155 -593.071888053557 -0.000138635402 -593.071887913710 0.000000139847 -593.071985736828 -0.000097823119 -593.071984699232 0.000001037596 -593.071986493892 -0.000001794660 -593.071986533358 -0.000000039466 -593.071986627947 -0.000000094589 -593.071986629491 -0.000000001544 -593.071986629829 -0.000000000338 -593.071986629857 -0.000000000028 -593.071986629860 -0.000000000003 -593.071986630 12 5.900601298565e+02 -2.992101132730e+03 1.002850564591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 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 -18.725137 -14.064571 -9.997321 -9.961874 -9.945557 -9.929514 -9.922094 -9.917819 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13251 0.85920 0.96874 0.87026 1.20397 1.07880 1.09633 0.41334 0.28519 0.39153 1.15930 0.83092 0.83541 0.71122 1.01018 0.98817 1.05706 0.21112 0.03430 0.30897 1.17427 0.81415 0.72823 0.73919 0.79152 0.99772 0.86704 0.04404 0.29867 0.14203 1.17441 0.81403 0.75746 0.37165 0.86343 0.88880 0.82966 -0.07467 -0.16923 0.02566 1.17453 0.81411 0.79222 0.22052 0.86422 0.81804 0.81389 0.09023 0.07312 0.14306 1.17440 0.81423 0.76802 0.44778 0.90840 0.85642 0.82305 0.09336 0.08178 0.15653 1.17439 0.81403 0.75351 0.56710 0.89117 0.89868 0.82192 0.11971 0.18979 0.13186 1.17440 0.81406 0.75197 0.55367 0.88346 0.88714 0.83953 0.11671 0.18778 0.22764 1.17436 0.81413 0.75220 0.54478 0.86353 0.94217 0.81581 0.14969 0.08008 0.18820 1.17430 0.81425 0.74512 0.53180 0.87181 0.92963 0.84052 0.04789 0.11259 0.18790 1.17442 0.81413 0.75581 0.52754 0.87627 0.89312 0.83341 0.03731 0.11939 0.19666 1.17442 0.81416 0.75589 0.51972 0.88371 0.89468 0.82507 0.10967 0.12856 0.11656 1.17446 0.81415 0.76312 0.50225 0.88093 0.91287 0.79706 0.15592 -0.05877 0.20235 1.17443 0.81417 0.75606 0.53356 0.89319 0.87614 0.83105 0.16044 0.02915 0.16945 0.51397 0.25595 0.50176 0.22090 0.51450 0.23637 0.51166 0.21264 0.51650 0.25608 0.50994 0.23978 0.51277 0.25382 0.51569 0.25546 0.51603 0.25772 0.51437 0.24979 0.51575 0.25431 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 O N C C C C C C C C C C C C H H H H H H H H H H H -0.299861 -0.146660 -0.596849 0.518804 0.196047 -0.123966 -0.362145 -0.436364 -0.324953 -0.255800 -0.228055 -0.222427 -0.144338 -0.237647 0.230073 0.277335 0.249134 0.275700 0.227425 0.250273 0.233412 0.228842 0.226244 0.235834 0.229945 0.00000 -1.08352190e-01 -1.62209373e+00 3.39492273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2754 -4.1230 0.8629 4.2213 -72.4622 -82.8233 -80.7850 -3.4624 2.5754 6.2603 6.2280 -4.1331 -2.0948 -3.4624 2.5754 6.2603 7.5670 -26.9561 1.6319 -11.1348 -10.8835 43.9903 -0.7013 0.2708 12.3327 -5.2656 -2786.1734 -731.3325 -404.7145 -11.7302 10.5271 -105.2121 34.8662 -5.3418 10.3826 -582.8041 -551.7422 -184.2439 14.3569 26.2713 -38.9845 0 -593.0719866 4.163E-9 4.483E-5 4.6303465,-3.072891,-1.5574555,-2.5742202,1.9147498,4.6543614 C01 [X(C12H11N1O1)] -0.1083522 -1.6220937 0.3394923 @ 0.000002729 -0.000050461 -0.000026565 -0.000122088 -0.000218786 -0.000049943 0.000148036 0.000054898 0.000031325 -0.000005257 -0.000019898 -0.000034378 0.000044663 0.000153770 0.000046341 0.000041561 0.000098610 0.000007522 -0.000011023 -0.000019642 0.000001825 -0.000031215 0.000027845 0.000037698 -0.000006409 -0.000023392 -0.000024026 0.000030857 -0.000030407 0.000028739 0.000004455 0.000013590 -0.000001429 0.000006696 -0.000004613 -0.000002584 -0.000036486 -0.000017316 -0.000023423 0.000004689 0.000013302 0.000004592 -0.000035616 -0.000025589 0.000013226 -0.000029948 0.000000044 0.000003605 -0.000026646 0.000005297 -0.000008463 -0.000000279 0.000008303 -0.000003167 0.000003013 -0.000014999 -0.000004136 0.000011407 0.000002714 -0.000009993 -0.000002108 0.000008142 0.000001131 0.000003720 0.000012288 -0.000004037 0.000000342 0.000000133 0.000008840 0.000006471 0.000017285 -0.000000367 -0.000001562 0.000008883 0.000007667 174.13449999999995 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244078 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18234.inp" -scrdir="/scratch/" chk=000244078-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 000244078 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000072 0.049380 0.020431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.042219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.1184956134 162 380 162 49 49 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 25 25 25 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 0 174.13449999999995 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360052 0.000000 2.777929 1.495820 0.000000 3.602587 2.518418 1.523016 0.000000 1.275705 1.447248 2.511697 3.448283 0.000000 3.628037 1.381048 2.491674 3.228694 2.484079 0.000000 3.485136 3.169940 2.549354 1.419643 3.596418 4.016988 0.000000 4.991535 3.565743 2.555529 1.416423 4.720653 3.863955 2.446563 0.000000 2.431927 2.437851 3.808575 4.674885 1.455511 2.799739 4.757464 5.846825 0.000000 4.169030 2.417259 3.780363 4.488975 2.895342 1.386792 5.051013 5.153754 2.452594 0.000000 4.811677 4.472228 3.847854 2.454387 4.923553 5.118251 1.411072 2.822010 5.964083 6.090017 0.000000 5.997422 4.766631 3.856970 2.458261 5.800787 5.005429 2.828475 1.414538 6.869838 6.181817 2.446697 0.000000 3.679199 2.794940 4.290754 5.087134 2.490990 2.422988 5.358535 6.025017 1.389004 1.434761 6.462686 7.031050 0.000000 5.925428 5.136373 4.363102 2.840099 5.886142 5.540866 2.451802 2.448438 6.921129 6.594542 1.415917 1.413082 7.223479 0.000000 3.680608 2.115802 1.104368 2.174751 3.308907 2.672834 3.460487 2.649034 4.470557 4.012686 4.625499 4.059253 4.748225 4.867638 0.000000 2.249420 2.078318 1.104076 2.170909 2.487089 3.333101 2.795184 3.329054 3.917979 4.480322 4.147672 4.528500 4.700218 4.857561 1.801116 0.000000 4.463896 2.104977 2.627031 3.132995 3.440593 1.094264 4.169299 3.355812 3.892551 2.177438 5.123253 4.492878 3.438233 5.262364 2.468206 3.645908 0.000000 2.679872 3.069077 2.739871 2.175649 3.031945 4.120950 1.096242 3.436416 4.174679 4.991797 2.183593 3.924635 5.001643 3.448539 3.803184 2.669738 4.538042 0.000000 5.470929 3.771235 2.761797 2.180058 5.086310 3.861051 3.442208 1.097819 6.166002 5.181775 3.919801 2.178891 6.210132 3.441517 2.395147 3.606496 3.128240 4.343001 0.000000 2.676321 3.418406 4.670836 5.510067 2.167430 3.892681 5.402643 6.763479 1.093381 3.457750 6.574351 7.736515 2.175692 7.655577 5.392435 4.585160 4.984851 4.649843 7.148652 0.000000 5.260204 3.400022 4.642272 5.240139 3.987096 2.150733 5.869556 5.684369 3.448042 1.091932 6.787977 6.634960 2.213503 7.135187 4.720415 5.438441 2.515685 5.923351 5.599658 4.374445 0.000000 5.171455 5.207926 4.722499 3.445596 5.411945 5.905617 2.174433 3.917759 6.356552 6.744649 1.095759 3.439694 6.942545 2.180202 5.591061 4.883849 6.031113 2.513641 5.015540 6.821808 7.466303 0.000000 7.034805 5.650482 4.733559 3.449111 6.780384 5.728621 3.924297 2.179468 7.811638 6.888799 3.441212 1.095836 7.860351 2.179286 4.743415 5.449896 5.057430 5.020429 2.506685 8.720471 7.215126 4.347065 0.000000 4.579901 3.890845 5.386652 6.149067 3.479745 3.415179 6.351010 7.056745 2.155359 2.193660 7.389905 8.010407 1.095951 8.159669 5.819870 5.774325 4.351831 5.954232 7.234334 2.513641 2.550480 7.797247 8.816465 0.000000 6.925207 6.199067 5.458899 3.935899 6.909285 6.545379 3.444391 3.442228 7.890805 7.537287 2.182850 2.179631 8.163461 1.095800 5.943523 5.932284 6.237704 4.354720 4.347066 8.591709 8.017514 2.513091 2.511690 9.055236 0.000000 C12H11NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,11,12,13,10,7,8,9,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:25O1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4400186 0.4184467 0.3793939 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= 5671 NPrTT= 29247 LenC2= 5302 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.90D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.814108774653 -592.864616728430 -0.050507953777 -592.920369339237 -0.055752610807 -592.486654336150 0.433715003087 -593.050162390228 -0.563508054078 -593.064879024348 -0.014716634121 -593.071610708100 -0.006731683752 -593.071878604091 -0.000267895990 -593.071922387765 -0.000043783674 -593.071923981105 -0.000001593340 -593.071990945290 -0.000066964186 -593.071991542244 -0.000000596954 -593.071991429417 0.000000112827 -593.071991581810 -0.000000152393 -593.071991590762 -0.000000008952 -593.071991592033 -0.000000001272 -593.071991592131 -0.000000000098 -593.071991592159 -0.000000000028 -593.071991592 18 5.900600045974e+02 -2.992101056241e+03 1.002850564438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.10D-15 1.28D-09 XBig12= 3.69D+02 9.76D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.10D-15 1.28D-09 XBig12= 1.25D+02 1.85D+00. 75 vectors produced by pass 2 Test12= 7.10D-15 1.28D-09 XBig12= 6.40D-01 8.92D-02. 75 vectors produced by pass 3 Test12= 7.10D-15 1.28D-09 XBig12= 5.04D-04 2.89D-03. 54 vectors produced by pass 4 Test12= 7.10D-15 1.28D-09 XBig12= 7.49D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 7.10D-15 1.28D-09 XBig12= 4.71D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.28D-09 XBig12= 1.06D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.422 -7.369 136.136 4.664 -6.038 93.918 272.756 -24.450 327.178 13.109 -10.546 178.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.300S 2018-01-19T21:06:44.000+01:00 -18.72513 -14.06458 -9.99732 -9.96188 -9.94556 -9.92951 -9.92209 -9.91783 -9.91328 -9.91309 -9.91199 -9.91075 -9.90945 -9.90545 -0.94409 -0.88089 -0.78378 -0.75551 -0.70196 -0.68838 -0.67831 -0.63844 -0.58985 -0.56507 -0.55029 -0.53282 -0.48249 -0.46476 -0.45996 -0.43333 -0.42145 -0.41309 -0.40881 -0.39470 -0.37747 -0.37147 -0.35959 -0.35850 -0.33598 -0.33130 -0.32337 -0.31192 -0.30245 -0.29802 -0.26664 -0.23134 -0.22823 -0.20202 -0.19180 -0.07787 -0.04671 -0.04199 -0.02915 0.06920 0.07400 0.08549 0.09493 0.09820 0.11005 0.12066 0.12694 0.12886 0.13630 0.13916 0.15003 0.15811 0.16422 0.17757 0.19893 0.20754 0.21426 0.21955 0.22436 0.24071 0.25802 0.25879 0.27033 0.27434 0.27936 0.29830 0.31077 0.31661 0.32715 0.33020 0.33593 0.34101 0.34654 0.34919 0.36088 0.36556 0.37065 0.38192 0.38663 0.38810 0.39683 0.40319 0.40507 0.41635 0.42895 0.43794 0.46866 0.47024 0.48300 0.48672 0.49746 0.50894 0.52551 0.55484 0.56927 0.58991 0.60726 0.60994 0.62092 0.62692 0.64004 0.65879 0.69467 0.70083 0.74975 0.76568 0.78898 0.82440 0.85605 0.86905 0.88852 0.90282 0.92132 0.92435 0.94270 0.96604 0.97545 0.99653 1.02539 1.05869 1.07319 1.08634 1.10509 1.13720 1.16902 1.18579 1.23542 1.26868 1.29367 1.37332 1.40747 1.47837 1.51731 1.74142 22.27192 22.33254 22.47049 22.52453 22.53913 22.55302 22.60770 22.62975 22.65285 22.67347 22.71593 22.77227 31.48125 41.59060 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 O N C C C C C C C C C C C C H H H H H H H H H H H -0.299894 -0.146767 -0.596761 0.518828 0.196156 -0.123960 -0.362195 -0.436315 -0.324931 -0.255816 -0.228059 -0.222430 -0.144342 -0.237651 0.230078 0.277268 0.249135 0.275696 0.227417 0.250262 0.233413 0.228831 0.226247 0.235846 0.229944 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 N C C C C C C C C C C C C -0.299894 -0.146767 -0.089414 0.518828 0.196156 0.125175 -0.086499 -0.208898 -0.074669 -0.022403 0.000772 0.003817 0.091504 -0.007708 0.00000 2.21093924e-01 -1.62119121e+00 -2.84745027e-01 1.63421813e+02 -7.36947915e+00 1.36135930e+02 4.66413759e+00 -6.03772959e+00 9.39176478e+01 -7.3461 -0.0010 -0.0008 -0.0006 2.3207 16.7641 26.0917 46.9768 60.4266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3995 46.9152 60.3571 131.2009 200.7157 235.3517 269.0543 385.0602 403.6750 412.0832 445.4303 487.7598 517.4795 548.8669 576.4479 610.0059 617.8325 704.6335 711.4913 732.1147 754.9815 769.9060 818.4069 844.8958 857.2339 860.0245 921.7374 928.9487 952.2443 982.1652 985.0057 989.2360 1001.8512 1016.1718 1026.6873 1069.5422 1100.8599 1127.2310 1155.4789 1173.1877 1188.4927 1206.6191 1216.5397 1228.4959 1319.7602 1342.1769 1349.0628 1384.6329 1389.9781 1444.1561 1448.3641 1461.9571 1483.7904 1543.3892 1564.6495 1595.0428 1614.5894 1650.1811 3017.0653 3079.6014 3110.7678 3126.6029 3137.2163 3138.5133 3148.3132 3154.0370 3164.2846 3180.8051 3192.7672 4.5044 4.6503 4.6526 5.0034 4.8606 5.3066 5.2800 2.0458 2.8233 3.6774 3.8560 4.8640 2.7497 5.6613 6.3631 4.8032 6.2059 2.4356 2.7665 2.1405 1.4922 2.8045 3.1896 1.5612 2.6922 1.5366 1.4702 1.4336 1.9767 1.3761 1.3094 6.1547 1.3285 2.3859 2.2415 2.1218 1.8466 1.5829 2.0473 1.0548 1.1148 1.3777 2.8179 1.4089 1.4584 1.4156 1.4032 3.7395 2.1245 2.1449 1.8620 1.3048 2.2662 6.8015 5.4495 6.1031 6.0576 6.9557 1.0590 1.1044 1.0882 1.0862 1.0915 1.0890 1.0963 1.0904 1.1015 1.0945 1.0999 0.0017 0.0060 0.0100 0.0507 0.1154 0.1732 0.2252 0.1787 0.2711 0.3679 0.4508 0.6818 0.4338 1.0048 1.2458 1.0530 1.3957 0.7125 0.8251 0.6760 0.5011 0.9795 1.2587 0.6566 1.1656 0.6696 0.7360 0.7289 1.0560 0.7821 0.7485 3.5486 0.7856 1.4515 1.3921 1.4300 1.3186 1.1851 1.6105 0.8553 0.9277 1.1818 2.4572 1.2528 1.4966 1.5025 1.5047 4.2240 2.4184 2.6357 2.3013 1.6431 2.9397 9.5457 7.8604 9.1484 9.3041 11.1597 5.6796 6.1711 6.2041 6.2564 6.3294 6.3202 6.4022 6.3908 6.4982 6.5244 6.6061 1.9474 3.1344 0.4454 3.4314 1.3365 2.1850 0.9968 5.5961 0.1075 8.2729 1.4020 11.7634 14.1860 5.1271 6.9160 12.7761 0.4233 23.1498 36.9484 36.3508 85.3072 20.4127 5.2735 10.9081 8.5018 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