Gaussian 09 GINC-KIMIK2028 CBGUSER 000298114 EM64L-G09RevD.01 20-Apr-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 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26950.inp" -scrdir="/scratch/" chk=000298114.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 000298114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 8 24 9 4 5 12 9 20 6 7 11 13 14 15 16 17 18 9 10 19 21 22 23 1.4217 0.9932 1.2215 1.4154 1.5209 1.0412 1.3928 1.019 1.5315 1.5316 1.1234 1.0953 1.0978 1.0948 1.0964 1.0965 1.0977 1.5452 1.522 1.1144 1.0988 1.0997 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 9 3 3 3 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 1 1 1 9 9 10 2 2 4 8 8 8 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 5 12 12 9 20 20 6 7 11 7 11 11 13 14 15 14 15 15 16 17 18 17 18 18 9 10 19 10 19 19 4 8 8 21 22 23 22 23 23 110.5098 112.3509 108.4204 108.8385 123.4891 112.5101 123.7966 108.4585 107.6127 111.0106 111.521 109.2443 108.9958 111.1202 111.3018 111.7101 107.6022 107.551 107.3458 112.0311 110.7852 111.8015 107.035 107.8205 107.1111 107.4752 111.3921 102.6211 109.6497 113.0734 112.3635 121.7544 121.6454 116.5654 112.0066 110.2253 112.3179 106.5806 107.564 107.8861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 5 5 12 12 4 4 4 12 12 12 3 3 20 20 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 1 1 10 10 19 19 1 1 1 9 9 9 19 19 19 1 1 1 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 10 19 9 20 9 20 6 7 11 6 7 11 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 -47.3146 72.8146 -166.7565 -75.8687 99.1096 44.4576 -140.5641 -77.8145 161.4067 42.2133 162.1012 41.3224 -77.871 -1.6192 -179.5056 -176.035 6.0786 -173.1379 -53.2323 66.7465 -54.8097 65.0959 -174.9253 65.7386 -174.3559 -54.377 -65.8534 174.699 55.3072 175.3129 55.8652 -63.5265 54.6191 -64.8285 175.7797 33.4722 -148.6389 -87.7565 90.1325 145.9983 -36.1127 -66.4366 52.0477 172.3822 52.401 170.8853 -68.7801 179.0487 -62.467 57.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3705 LenP2D= 12795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00280 0.00345 0.00385 0.00454 0.00608 0.01096 0.01344 0.01906 0.03022 0.03537 0.04198 0.04719 0.05017 0.05496 0.05508 0.05548 0.05616 0.05638 0.05806 0.05854 0.06102 0.08131 0.12128 0.14666 0.15712 0.15948 0.15999 0.16001 0.16012 0.16021 0.16051 0.16178 0.16345 0.16506 0.16708 0.17614 0.17753 0.19611 0.22036 0.23921 0.25236 0.26168 0.28218 0.29358 0.29486 0.30091 0.30980 0.31328 0.32696 0.33747 0.33862 0.33962 0.34052 0.34086 0.34201 0.34238 0.34259 0.36456 0.39631 0.41524 0.44525 0.44686 0.47358 0.50047 0.79177 RFO step: Lambda=-4.53250663D-08. 1 2 0.00085457 0.00000043 0.00000055 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75086 1.89336 2.41028 2.70348 2.85162 1.95490 2.60071 1.92889 2.90819 2.90983 2.10163 2.08792 2.08821 2.08874 2.09105 2.08595 2.08825 2.92621 2.92025 2.09669 2.08585 2.08397 2.09155 1.85478 1.97612 1.87334 1.91419 2.14720 2.01506 2.11505 1.91550 1.86435 1.91663 1.95528 1.90791 1.90366 1.92493 1.92527 1.94213 1.89702 1.87847 1.89472 1.94551 1.92360 1.92688 1.87910 1.89420 1.89305 1.88631 1.92149 1.88323 1.95787 1.89922 1.91397 2.13966 2.09895 2.04420 1.93076 1.89407 1.95782 1.88899 1.89947 1.89111 -0.15568 1.98821 -2.20672 -1.43118 1.82561 0.68380 -2.34258 -1.22415 2.93568 0.87361 2.96725 0.84389 -1.21818 0.03324 -3.07897 3.05322 -0.05900 3.13280 -1.05465 1.04938 -1.08244 1.01330 3.11734 1.02974 3.12547 -1.05368 -1.08448 3.11320 1.02223 3.10069 1.01518 -1.07579 0.98606 -1.09944 3.09277 0.15872 -3.01154 -1.96283 1.15010 2.19944 -0.97081 -1.16158 0.90831 2.99710 0.93968 3.00957 -1.18482 3.05212 -1.16117 0.92762 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 0.00006 -0.00006 -0.00006 -0.00003 0.00001 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00007 -0.00006 -0.00001 0.00000 -0.00002 -0.00007 0.00000 -0.00008 -0.00004 0.00000 -0.00014 0.00010 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00009 0.00002 -0.00005 -0.00001 -0.00007 0.00007 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00009 -0.00021 -0.00015 0.00026 -0.00001 -0.00002 -0.00003 0.00005 -0.00005 0.00012 0.00010 -0.00013 -0.00006 0.00001 -0.00071 -0.00082 -0.00091 0.00007 0.00039 -0.00003 0.00029 -0.00072 -0.00074 -0.00072 -0.00060 -0.00061 -0.00059 0.00021 0.00021 -0.00015 -0.00015 -0.00025 -0.00024 -0.00025 -0.00022 -0.00022 -0.00023 -0.00026 -0.00026 -0.00027 -0.00001 0.00001 0.00003 -0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00076 0.00076 0.00072 0.00073 0.00066 0.00066 0.00026 0.00015 0.00030 0.00025 0.00014 0.00029 0.00047 0.00036 0.00051 0.00004 0.00003 -0.00003 0.00007 -0.00003 -0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 0.00008 0.00003 -0.00005 0.00005 0.00000 0.00002 -0.00018 0.00012 0.00028 0.00014 0.00000 0.00010 -0.00013 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00006 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00012 -0.00005 0.00007 -0.00008 -0.00002 -0.00003 -0.00006 0.00013 -0.00006 -0.00009 0.00008 -0.00005 -0.00001 0.00004 0.00003 0.00052 0.00046 0.00044 0.00046 0.00078 0.00090 0.00121 -0.00020 -0.00020 -0.00019 -0.00072 -0.00073 -0.00072 0.00002 -0.00013 -0.00029 -0.00045 -0.00015 -0.00009 -0.00016 -0.00016 -0.00010 -0.00017 -0.00019 -0.00013 -0.00020 -0.00038 -0.00041 -0.00038 -0.00036 -0.00040 -0.00036 -0.00034 -0.00038 -0.00034 -0.00040 -0.00025 -0.00036 -0.00022 -0.00026 -0.00012 0.00039 0.00038 0.00044 0.00046 0.00044 0.00050 0.00036 0.00034 0.00040 0.00010 0.00009 -0.00009 0.00001 -0.00006 -0.00001 0.00011 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00006 0.00010 -0.00011 0.00004 0.00000 0.00000 -0.00025 0.00011 0.00020 0.00010 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00005 0.00006 0.00009 -0.00004 -0.00003 0.00001 -0.00009 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00014 0.00004 -0.00015 -0.00023 0.00023 -0.00003 -0.00008 0.00009 -0.00001 -0.00014 0.00020 0.00005 -0.00014 -0.00002 0.00004 -0.00019 -0.00036 -0.00046 0.00053 0.00117 0.00087 0.00150 -0.00092 -0.00094 -0.00091 -0.00132 -0.00134 -0.00131 0.00023 0.00008 -0.00044 -0.00060 -0.00040 -0.00033 -0.00042 -0.00038 -0.00032 -0.00040 -0.00045 -0.00039 -0.00047 -0.00039 -0.00041 -0.00035 -0.00042 -0.00043 -0.00037 -0.00036 -0.00037 -0.00031 0.00036 0.00051 0.00036 0.00051 0.00039 0.00054 0.00065 0.00053 0.00074 0.00070 0.00058 0.00079 0.00083 0.00070 0.00091 2.75096 1.89345 2.41019 2.70349 2.85156 1.95489 2.60081 1.92889 2.90814 2.90981 2.10162 2.08793 2.08822 2.08876 2.09105 2.08598 2.08825 2.92627 2.92035 2.09658 2.08589 2.08398 2.09155 1.85452 1.97624 1.87354 1.91429 2.14720 2.01502 2.11502 1.91552 1.86435 1.91667 1.95528 1.90788 1.90361 1.92499 1.92536 1.94209 1.89700 1.87847 1.89463 1.94557 1.92358 1.92687 1.87909 1.89420 1.89301 1.88645 1.92154 1.88308 1.95764 1.89946 1.91394 2.13958 2.09904 2.04420 1.93062 1.89427 1.95787 1.88886 1.89945 1.89116 -0.15587 1.98784 -2.20719 -1.43065 1.82678 0.68467 -2.34108 -1.22507 2.93475 0.87271 2.96592 0.84255 -1.21948 0.03348 -3.07889 3.05277 -0.05959 3.13240 -1.05499 1.04897 -1.08282 1.01298 3.11694 1.02928 3.12508 -1.05415 -1.08486 3.11280 1.02189 3.10027 1.01475 -1.07616 0.98571 -1.09982 3.09246 0.15908 -3.01102 -1.96247 1.15061 2.19983 -0.97027 -1.16093 0.90884 2.99785 0.94039 3.01015 -1.18402 3.05295 -1.16047 0.92854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.003026 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.139673e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 8 24 9 4 5 12 9 20 6 7 11 13 14 15 16 17 18 9 10 19 21 22 23 1.4557 1.0019 1.2755 1.4306 1.509 1.0345 1.3762 1.0207 1.5389 1.5398 1.1121 1.1049 1.105 1.1053 1.1065 1.1038 1.1051 1.5485 1.5453 1.1095 1.1038 1.1028 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 4 4 5 3 3 9 3 3 3 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 1 1 1 9 9 10 2 2 4 8 8 8 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 5 12 12 9 20 20 6 7 11 7 11 11 13 14 15 14 15 15 16 17 18 17 18 18 9 10 19 10 19 19 4 8 8 21 22 23 22 23 23 106.2709 113.2235 107.3344 109.6749 123.0252 115.4546 121.1835 109.7502 106.8194 109.8146 112.0292 109.3149 109.0715 110.2906 110.3098 111.2758 108.6914 107.6282 108.5594 111.4696 110.214 110.4019 107.6645 108.5296 108.4638 108.0775 110.0935 107.901 112.1778 108.8175 109.6623 122.5936 120.2609 117.124 110.6247 108.5221 112.1748 108.2313 108.8316 108.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 5 5 12 12 4 4 4 12 12 12 3 3 20 20 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 1 1 10 10 19 19 1 1 1 9 9 9 19 19 1 1 1 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 10 19 9 20 9 20 6 7 11 6 7 11 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 21 22 23 21 22 23 21 22 -8.9197 113.9158 -126.436 -82.0008 104.5999 39.1791 -134.2202 -70.1386 168.2023 50.0544 170.0107 48.3515 -69.7963 1.9047 -176.4119 174.9364 -3.3802 179.496 -60.4273 60.1252 -62.0191 58.0577 178.6102 58.9996 179.0764 -60.3711 -62.1359 178.3733 58.5697 177.6565 58.1657 -61.638 56.4973 -62.9935 177.2028 9.0937 -172.5483 -112.4619 65.8961 126.0187 -55.6233 -66.5537 52.0424 171.7215 53.8398 172.4359 -67.885 174.8738 -66.5301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719431 0.000000 4.810369 2.820394 0.000000 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-0.01075 0.00201 -0.02714 0.00722 -0.01752 0.00604 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13229 0.85954 0.94300 0.89634 1.32646 1.04721 1.08916 0.51889 0.26091 0.35652 1.13243 0.85927 0.96932 0.83419 1.24665 1.06640 1.10225 0.42955 0.21744 0.38259 1.15957 0.83072 0.85367 0.80977 0.84831 1.05548 1.06765 0.11494 0.21736 0.32583 1.15919 0.83112 0.82734 0.71175 0.95557 1.00173 1.13034 0.19486 0.20019 0.38543 1.17443 0.81417 0.73826 0.53588 0.82913 0.88801 0.84570 0.02724 0.06496 0.10030 1.17423 0.81430 0.72864 0.66597 0.91474 0.87669 0.93041 0.21885 0.13488 0.23085 1.17421 0.81431 0.72572 0.69336 0.89624 0.90510 0.92624 0.18641 0.18451 0.22896 1.17439 0.81412 0.74545 0.54022 0.87427 0.92114 0.77613 0.07935 0.18299 0.04562 1.17452 0.81403 0.79487 0.22862 0.87965 0.85839 0.76144 0.09207 0.06530 0.14364 1.17422 0.81432 0.72980 0.66660 0.89728 0.93076 0.90178 0.18406 0.22361 0.17249 0.51013 0.25843 0.49738 0.21100 0.51341 0.27304 0.51093 0.26140 0.51596 0.26685 0.51395 0.25805 0.51201 0.26514 0.51092 0.26144 0.51237 0.26154 0.49505 0.18839 0.51027 0.25796 0.50923 0.24089 0.51223 0.27263 0.47677 0.16751 -0.8198 -1.2891 -1.8396 2.3913 -58.4379 -59.6678 -67.7812 -0.4572 -6.3450 0.7722 3.5244 2.2945 -5.8189 -0.4572 -6.3450 0.7722 17.8156 36.0958 -33.7226 14.1663 25.7053 -16.4977 0.0349 24.9021 -11.2972 10.3574 -2099.4273 -341.1045 -343.9219 20.6269 -152.4204 -4.9778 8.4757 -132.3935 23.2841 -408.0885 -440.5465 -105.3098 22.7280 -27.0663 18.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665167 0.000000 4.898153 2.845989 0.000000 3.698820 2.326360 1.430619 0.000000 5.497671 3.369604 1.509014 2.454857 0.000000 6.135189 4.497413 2.492985 3.042529 1.538947 0.000000 6.758550 4.332942 2.448032 3.746796 1.539818 2.552850 0.000000 1.455693 2.452593 3.850768 2.497003 4.624223 5.111933 5.973467 0.000000 2.432236 1.275465 2.467142 1.376234 3.242485 4.033731 4.487868 1.548486 0.000000 2.460234 3.487746 4.428531 3.119295 5.536098 5.999266 6.788824 1.545331 2.567572 0.000000 4.938142 2.840836 2.156786 2.657043 1.112135 2.176557 2.174163 4.313387 2.968956 5.461882 0.000000 4.931928 2.586458 1.034490 1.999686 2.097250 3.387857 2.552697 4.069186 2.595124 4.565491 2.516287 0.000000 6.797128 5.164025 3.456779 4.025660 2.183669 1.104879 2.823407 5.910013 4.852268 6.933020 2.509773 4.243184 0.000000 6.873384 5.220310 2.748631 3.457198 2.184030 1.105033 2.792214 5.715860 4.659629 6.374955 3.097784 3.645842 1.795660 0.000000 5.532971 4.356426 2.760959 2.751778 2.196482 1.105315 3.517958 4.463231 3.664398 5.373823 2.533731 3.741959 1.783860 1.794530 0.000000 6.663624 4.063501 2.725404 3.994089 2.200618 3.520214 1.106537 6.034560 4.490760 6.819631 2.509607 2.388401 3.824513 3.821656 4.372450 0.000000 7.411660 5.050618 3.422029 4.602500 2.182681 2.791327 1.103839 6.710832 5.268082 7.660243 2.531488 3.599862 2.610310 3.118899 3.814850 1.784421 0.000000 7.415389 5.046862 2.678894 4.073208 2.185988 2.822313 1.105056 6.481222 5.034933 7.098898 3.096638 2.832702 3.212901 2.609381 3.826799 1.795205 1.792274 0.000000 2.083977 3.189888 4.139530 2.751515 4.698199 4.857084 6.171293 1.109518 2.176507 2.184698 4.394519 4.594772 5.583773 5.483671 4.023996 6.411640 6.805698 6.672164 0.000000 4.054393 3.241022 2.084175 1.020725 3.080559 3.222718 4.391238 2.659897 2.095378 2.965999 3.439046 2.799244 4.262545 3.432587 2.722103 4.787366 5.224475 4.539078 2.662341 0.000000 2.781688 3.398883 4.508217 3.406899 5.740552 6.435412 6.819799 2.192725 2.778287 1.103784 5.684267 4.399368 7.394751 6.777370 5.967485 6.687632 7.758329 7.107725 3.103749 3.454488 0.000000 2.635052 4.348894 5.494360 4.142025 6.531515 6.902880 7.833475 2.164932 3.503366 1.102791 6.386864 5.654355 7.794444 7.305124 6.179400 7.875026 8.668546 8.169212 2.542265 3.914225 1.787772 0.000000 3.429266 4.023351 4.207130 2.953197 5.393649 5.669631 6.642166 2.214534 2.913817 1.106800 5.526466 4.494894 6.669029 5.875759 5.031706 6.800723 7.542003 6.798860 2.513252 2.471873 1.797784 1.791590 0.000000 1.001921 2.018287 4.638224 3.655461 5.160296 6.007830 6.280615 1.984985 2.282390 3.050190 4.511262 4.511676 6.622803 6.792016 5.564743 6.056628 6.914675 7.009061 2.749867 4.240856 3.094394 3.435331 3.989967 0.000000 2.7662464 0.5893967 0.5572930 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3703 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.98D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.035274563567 -495.991125005769 0.044149557798 -496.232229610932 -0.241104605162 -496.234303580796 -0.002073969865 -496.304068575013 -0.069764994216 -496.330028293510 -0.025959718498 -496.330480267055 -0.000451973544 -496.330511739902 -0.000031472848 -496.330512632704 -0.000000892802 -496.330543352025 -0.000030719321 -496.330543417377 -0.000000065353 -496.330543420536 -0.000000003159 -496.330543483283 -0.000000062747 -496.330543487360 -0.000000004077 -496.330543487467 -0.000000000107 -496.330543487480 -0.000000000012 -496.330543487486 -0.000000000006 -496.330543487 17 4.943178282353e+02 -2.294732515198e+03 7.366136718896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22541478e-01 -5.07172717e-01 -7.23764184e-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 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012044695 0.007818376 0.027224909 -0.007942330 0.065315362 0.018274690 -0.009996044 0.015566218 0.003496083 0.006164195 -0.007515187 0.000780820 0.001937131 0.000001833 -0.000388639 -0.000925772 -0.002148515 -0.000071935 -0.001697374 0.001393099 -0.000255910 -0.008953594 -0.007253617 -0.003714478 -0.000330895 -0.066403311 -0.022111994 0.010640852 -0.002686051 -0.007389714 -0.001016866 -0.001453299 -0.007561566 0.000706145 -0.004981966 0.001441817 -0.003977732 0.000754395 0.005571494 -0.001396905 0.000725801 -0.005423930 0.005587993 -0.003842052 0.003212880 0.003618938 0.005847096 -0.000192810 -0.002880471 -0.000687786 0.004446760 -0.000345809 -0.003317598 -0.005006747 -0.002129586 0.004766549 -0.008336470 0.007106650 -0.000840792 0.001510419 -0.002665022 0.005150050 0.000576446 0.001620760 -0.002727735 0.002220481 -0.002029811 -0.003122008 -0.005994896 -0.003139150 -0.000358863 -0.002307710 0.066403311 0.012852884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.339298325125 -496.339316577827 -0.000018252702 -496.339316219876 0.000000357951 -496.339316728764 -0.000000508888 -496.339316777456 -0.000000048692 -496.339316788634 -0.000000011178 -496.339316788866 -0.000000000232 -496.339316788881 -0.000000000015 -496.339316788876 0.000000000005 -496.339316789 9 4.939547975540e+02 -2.286175858263e+03 7.324533260859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.757262 -18.747428 -14.065966 -14.032088 -10.014483 -9.966945 -9.938721 -9.898208 -9.892800 -9.889739 -0.977227 -0.922661 -0.903549 -0.780210 -0.704771 -0.676987 -0.627376 -0.592906 -0.552620 -0.531036 -0.496950 -0.465484 -0.443404 -0.432748 -0.407515 -0.395121 -0.370548 -0.359374 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15.956598 15.956529 15.956669 2.311960 2.347455 2.453713 1.820499 1.541045 1.632984 1.355630 1.642571 1.627413 1.445761 1.446683 1.611275 1.165432 1.324017 1.093706 1.564913 1.796119 1.257799 1.155481 1.050850 1.359022 1.329740 1.426748 1.280040 1.226546 2.250202 1.962064 2.322816 2.201905 1.893942 2.167117 1.776565 1.466179 1.616832 1.558641 1.136226 1.650983 1.171859 1.057117 1.206537 1.278721 1.367385 1.463256 1.180756 1.340687 1.135013 1.376253 1.385597 1.076818 1.300239 1.360423 2.116390 1.502802 1.419314 1.524746 1.518324 1.565610 1.427081 1.380375 1.474428 1.119016 2.388751 1.836758 2.235537 2.052744 2.533728 2.237745 1.595681 2.428276 2.412440 2.734208 2.534156 1.930269 2.145668 2.341535 2.042185 2.338606 2.182019 2.394823 2.613186 2.403599 2.683723 2.961275 2.966354 2.745270 2.812377 2.994580 2.879462 2.895309 2.893614 2.796010 2.962194 2.801919 2.696085 2.611671 2.651315 2.589309 2.710664 2.653846 2.631584 2.773948 2.866916 2.622288 2.878195 3.654083 3.771234 4.961549 4.985157 57.411705 57.414055 57.399840 57.379572 57.391607 57.379946 80.091966 80.051286 105.851694 105.844372 4.939547975540D+02 PT1148.900S 2018-04-20T23:11:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C H H H H H H H H H H H H H H -0.430335 -0.240101 -0.283303 -0.397522 -0.018092 -0.689579 -0.735061 -0.153684 0.187470 -0.694925 0.231436 0.291621 0.213549 0.227678 0.217195 0.228001 0.222847 0.227637 0.226098 0.316567 0.231767 0.249878 0.215140 0.355717 0.00000 -9.96695 -9.93872 -9.89821 -9.89280 -9.88974 -0.97723 -0.92266 -0.90355 -0.78021 -0.70477 -0.67699 -0.62738 -0.59291 -0.55262 -0.53104 -0.49695 -0.46548 -0.44340 -0.43275 -0.40751 -0.39512 -0.37055 -0.35937 -0.35704 -0.34414 -0.34255 -0.33378 -0.32542 -0.31018 -0.30699 -0.28095 -0.24966 -0.23186 -0.21320 -0.20111 -0.04114 0.03611 0.05011 0.08233 0.09577 0.10180 0.10549 0.11229 0.11497 0.12814 0.14391 0.14971 0.15173 0.15893 0.16722 0.17088 0.18394 0.18685 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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 -18.75726 -18.74743 -14.06597 -14.03209 -10.01448 -9.96695 -9.93872 -9.89821 -9.89280 -9.88974 -0.97723 -0.92266 -0.90355 -0.78021 -0.70477 -0.67699 -0.62738 -0.59291 -0.55262 -0.53104 -0.49695 -0.46548 -0.44340 -0.43275 -0.40751 -0.39512 -0.37055 -0.35937 -0.35704 -0.34414 -0.34255 -0.33378 -0.32542 -0.31018 -0.30699 -0.28095 -0.24966 -0.23186 -0.21320 -0.20111 -0.04114 0.03611 0.05011 0.08233 0.09577 0.10180 0.10549 0.11229 0.11497 0.12814 0.14391 0.14971 0.15173 0.15893 0.16722 0.17088 0.18394 0.18685 0.18906 0.19663 0.20737 0.22538 0.24712 0.26321 0.27263 0.27362 0.28003 0.28850 0.31103 0.32230 0.33090 0.35099 0.35552 0.37159 0.38284 0.38934 0.40951 0.41439 0.43160 0.45281 0.48720 0.49724 0.54450 0.59115 0.59936 0.61268 0.65179 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13235 0.85948 0.94526 0.91144 1.19994 1.07378 1.16690 0.46063 0.29002 0.41823 1.13252 0.85921 0.97070 0.86615 1.24353 1.03256 1.09935 0.44699 0.25701 0.38557 1.15956 0.83074 0.85302 0.80833 0.83129 1.00812 1.13401 0.09443 0.17264 0.38468 1.15918 0.83115 0.82652 0.71175 0.95870 1.03323 1.09681 0.18836 0.23609 0.33173 1.17443 0.81418 0.73835 0.53659 0.81318 0.88653 0.86604 0.01697 0.06940 0.11607 1.17426 0.81432 0.72734 0.67401 0.91472 0.86673 0.92623 0.22174 0.12555 0.22800 1.17424 0.81432 0.72495 0.69798 0.88818 0.90117 0.92288 0.17878 0.18347 0.22098 1.17441 0.81411 0.74182 0.55409 0.83724 0.89571 0.82347 0.07853 0.12252 0.07760 1.17457 0.81409 0.79352 0.24919 0.87815 0.83371 0.76399 0.11226 0.07786 0.13027 1.17426 0.81435 0.72977 0.67089 0.90352 0.92874 0.87473 0.19822 0.22355 0.14308 0.51494 0.25185 0.49908 0.20628 0.50935 0.27790 0.50834 0.27039 0.51145 0.27294 0.51015 0.27064 0.50888 0.27190 0.50785 0.26628 0.51391 0.26470 0.49323 0.18720 0.50832 0.25890 0.50723 0.24029 0.50990 0.30201 0.46709 0.16726 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.458030 -0.293583 -0.276814 -0.373518 -0.031744 -0.672909 -0.706930 -0.119497 0.172383 -0.661111 0.233208 0.294638 0.212759 0.221267 0.215610 0.219210 0.219221 0.225869 0.221392 0.319568 0.232781 0.252484 0.188093 0.365652 0.00000 -8.46794997e-01 -7.84851917e-01 -8.69025807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1523 -1.9949 -2.2088 3.6730 -64.3787 -59.6608 -67.4862 -2.4043 -8.3002 -0.8087 -0.5368 4.1811 -3.6443 -2.4043 -8.3002 -0.8087 -15.9078 31.7036 -37.0081 12.5487 13.4039 -28.9795 -3.1686 15.1594 -14.4577 4.9247 -2214.9424 -360.3670 -339.2687 3.7528 -213.2559 -0.2893 -16.2320 -145.4187 -5.1072 -408.8865 -459.0057 -104.4362 1.1821 -30.4635 15.3643 0 -496.3393168 3.902E-9 2.482E-5 -0.3990946,3.1085475,-2.7094529,-1.7875192,-6.1709908,-0.601284 C01 [X(C6H14N2O2)] -0.846795 -0.7848519 -0.8690258 @ 0.000058338 -0.000046888 0.000018617 -0.000003555 -0.000047321 -0.000034296 -0.000028661 0.000015455 0.000016885 -0.000029257 -0.000046524 -0.000000458 0.000001146 -0.000010702 -0.000008173 -0.000004022 0.000033604 0.000007528 0.000031663 0.000009126 -0.000001246 -0.000034973 -0.000021861 0.000078986 0.000015748 0.000100978 0.000022993 -0.000001064 -0.000047811 -0.000027843 -0.000002791 0.000000077 -0.000003671 0.000001648 -0.000014426 -0.000017705 -0.000007383 -0.000001964 0.000004797 -0.000003324 -0.000009622 -0.000005618 0.000007200 -0.000003837 -0.000000144 -0.000002475 0.000004834 -0.000003117 -0.000010105 -0.000002187 0.000004449 0.000000161 -0.000002158 -0.000004809 0.000024017 0.000030266 -0.000008360 0.000009689 0.000014375 -0.000016362 0.000009066 0.000015024 0.000003175 0.000012225 0.000003927 -0.000012353 -0.000004304 0.000000506 -0.000005090 -0.000038988 0.000027131 -0.000008186 132.07639999999998 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298114 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27627.inp" -scrdir="/scratch/" chk=000298114-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 000298114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 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 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 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 (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| 0.000173 0.000053 0.088893 0.032762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.985055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.4284073824 128 296 128 40 40 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 24 24 24 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665167 0.000000 4.898153 2.845989 0.000000 3.698819 2.326360 1.430620 0.000000 5.497671 3.369604 1.509014 2.454857 0.000000 6.135189 4.497413 2.492985 3.042530 1.538946 0.000000 6.758550 4.332942 2.448032 3.746797 1.539818 2.552850 0.000000 1.455692 2.452592 3.850769 2.497002 4.624223 5.111933 5.973467 0.000000 2.432236 1.275465 2.467142 1.376234 3.242485 4.033731 4.487868 1.548485 0.000000 2.460234 3.487745 4.428531 3.119294 5.536098 5.999266 6.788824 1.545331 2.567572 0.000000 4.938142 2.840835 2.156787 2.657043 1.112135 2.176557 2.174163 4.313387 2.968956 5.461882 0.000000 4.931928 2.586457 1.034491 1.999686 2.097250 3.387858 2.552697 4.069186 2.595125 4.565491 2.516287 0.000000 6.797128 5.164025 3.456779 4.025660 2.183669 1.104878 2.823407 5.910013 4.852268 6.933020 2.509774 4.243184 0.000000 6.873384 5.220310 2.748630 3.457198 2.184029 1.105033 2.792215 5.715860 4.659628 6.374955 3.097785 3.645842 1.795661 0.000000 5.532971 4.356425 2.760959 2.751778 2.196481 1.105315 3.517958 4.463231 3.664398 5.373823 2.533731 3.741958 1.783860 1.794530 0.000000 6.663624 4.063501 2.725404 3.994089 2.200619 3.520214 1.106537 6.034560 4.490760 6.819630 2.509607 2.388401 3.824514 3.821657 4.372450 0.000000 7.411660 5.050617 3.422028 4.602501 2.182681 2.791326 1.103839 6.710831 5.268082 7.660243 2.531488 3.599862 2.610310 3.118899 3.814849 1.784422 0.000000 7.415390 5.046862 2.678894 4.073209 2.185988 2.822314 1.105056 6.481222 5.034934 7.098898 3.096639 2.832703 3.212902 2.609382 3.826799 1.795205 1.792274 0.000000 2.083976 3.189888 4.139531 2.751515 4.698199 4.857084 6.171293 1.109519 2.176507 2.184698 4.394519 4.594773 5.583773 5.483671 4.023996 6.411641 6.805697 6.672165 0.000000 4.054394 3.241022 2.084174 1.020724 3.080559 3.222718 4.391237 2.659898 2.095378 2.965999 3.439046 2.799244 4.262544 3.432586 2.722102 4.787366 5.224475 4.539078 2.662341 0.000000 2.781688 3.398883 4.508217 3.406899 5.740552 6.435412 6.819798 2.192725 2.778287 1.103784 5.684266 4.399368 7.394751 6.777369 5.967485 6.687632 7.758328 7.107725 3.103749 3.454488 0.000000 2.635052 4.348894 5.494361 4.142024 6.531515 6.902880 7.833476 2.164933 3.503367 1.102792 6.386864 5.654355 7.794444 7.305124 6.179401 7.875026 8.668546 8.169212 2.542266 3.914225 1.787772 0.000000 3.429265 4.023352 4.207131 2.953197 5.393649 5.669632 6.642167 2.214535 2.913818 1.106801 5.526466 4.494894 6.669029 5.875759 5.031706 6.800724 7.542004 6.798861 2.513253 2.471874 1.797784 1.791590 0.000000 1.001921 2.018288 4.638225 3.655461 5.160296 6.007830 6.280616 1.984984 2.282390 3.050189 4.511262 4.511676 6.622803 6.792016 5.564743 6.056628 6.914676 7.009062 2.749867 4.240856 3.094394 3.435331 3.989966 0.000000 C6H14N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,10,5,8,9,3,4,1,2/E:(1,2)/CRV:6.3,10.1/rA:24OO1NNCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s1;s2s4s8;s8;s5;s3;s6;s6;s6;s7;s7;s7;s8;s4;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7662464 0.5893967 0.5572930 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= 3916 NPrTT= 19558 LenC2= 3703 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.98D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.047811276077 -495.959159890986 0.088651385091 -496.229750721346 -0.270590830360 -496.266557110767 -0.036806389421 -496.332891323189 -0.066334212422 -496.338899017375 -0.006007694186 -496.339255587230 -0.000356569855 -496.339276345165 -0.000020757936 -496.339324507168 -0.000048162002 -496.339324417515 0.000000089653 -496.339324719533 -0.000000302019 -496.339324778789 -0.000000059255 -496.339324813242 -0.000000034453 -496.339324813905 -0.000000000663 -496.339324813930 -0.000000000025 -496.339324813931 0.000000000000 -496.339324814 16 4.939547700987e+02 -2.286175903624e+03 7.324534013294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165229. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 1.07D+02 4.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 6.33D+01 2.52D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 8.49D-02 2.81D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 3.10D-05 5.46D-04. 33 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.40D-09 4.51D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 5.58D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.537 -0.891 85.039 2.285 -0.581 69.798 146.010 6.322 161.123 9.183 2.112 109.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.500S 2018-04-20T23:14:52.000+02:00 -18.75726 -18.74744 -14.06595 -14.03209 -10.01447 -9.96695 -9.93872 -9.89821 -9.89279 -9.88974 -0.97722 -0.92267 -0.90355 -0.78020 -0.70477 -0.67699 -0.62737 -0.59290 -0.55262 -0.53103 -0.49695 -0.46548 -0.44340 -0.43275 -0.40751 -0.39512 -0.37055 -0.35937 -0.35703 -0.34414 -0.34255 -0.33378 -0.32542 -0.31018 -0.30699 -0.28096 -0.24965 -0.23186 -0.21321 -0.20110 -0.04113 0.03611 0.05011 0.08233 0.09577 0.10180 0.10549 0.11229 0.11496 0.12814 0.14392 0.14971 0.15173 0.15893 0.16721 0.17088 0.18395 0.18685 0.18906 0.19663 0.20738 0.22539 0.24713 0.26322 0.27264 0.27364 0.28005 0.28851 0.31103 0.32230 0.33090 0.35099 0.35552 0.37160 0.38284 0.38933 0.40952 0.41446 0.43158 0.45283 0.48720 0.49725 0.54453 0.59117 0.59940 0.61266 0.65182 0.67189 0.70720 0.74302 0.77366 0.81499 0.82606 0.85044 0.86281 0.89951 0.90161 0.94152 0.94969 0.97758 0.99239 0.99616 1.01405 1.04705 1.06831 1.08533 1.09689 1.11451 1.12503 1.13540 1.16159 1.21190 1.25949 1.32233 1.36892 1.50849 1.64256 1.68880 22.38898 22.49714 22.55630 22.61344 22.62944 22.63898 31.42860 31.49164 41.50450 41.53934 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.458011 -0.293684 -0.276753 -0.373588 -0.031869 -0.672956 -0.706938 -0.119654 0.172713 -0.661034 0.233228 0.294609 0.212770 0.221294 0.215642 0.219206 0.219228 0.225875 0.221407 0.319545 0.232767 0.252467 0.188074 0.365663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.092348 -0.293684 0.017856 -0.054042 0.201359 -0.023250 -0.042629 0.101753 0.172713 0.012273 0.00000 -9.56048274e-01 -1.04794911e+00 -2.74717613e-01 1.08536907e+02 -8.90535549e-01 8.50385554e+01 2.28466512e+00 -5.81366226e-01 6.97977757e+01 -8.5122 -5.3604 -0.0010 -0.0003 0.0005 9.4951 22.9166 53.3919 65.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7147 53.0080 64.9334 70.4555 185.5976 195.2299 206.6305 223.0235 240.4974 307.9057 322.1511 345.4378 382.9459 416.1904 440.2587 461.2554 541.3681 565.1026 639.5877 694.6444 721.9459 835.3551 861.0521 912.4265 922.5916 949.9648 962.8779 1020.4082 1052.6816 1084.8452 1113.2280 1140.1965 1168.2424 1188.4253 1223.6292 1251.9046 1315.2412 1327.1394 1340.6130 1373.3961 1377.0222 1388.9713 1393.5592 1442.1251 1457.4484 1462.5363 1468.5141 1473.3256 1476.0110 1489.3770 1503.0466 1597.7061 2950.2535 2973.6643 2980.2328 2983.1067 2984.9569 3074.3692 3079.2107 3082.6586 3086.8323 3095.4978 3106.5806 3385.9842 3389.8448 3552.5909 3.6784 3.3324 3.4904 5.0229 3.0416 1.7207 1.0500 1.5054 1.1608 2.5193 3.7165 3.9707 3.2178 2.5038 2.2380 1.2049 1.5806 2.4762 3.0162 2.0238 3.4538 2.3566 3.1699 2.7600 1.2247 1.3798 1.8827 2.0129 3.2772 2.7584 1.9400 2.2325 2.0362 1.9362 1.3941 2.1591 1.2386 1.3121 1.3995 1.2748 1.2911 1.2062 1.2275 1.4198 1.0876 1.1469 1.0460 1.0546 1.0681 1.0677 1.1885 6.1577 1.0841 1.0819 1.0354 1.0364 1.0388 1.0995 1.0988 1.0976 1.1005 1.0995 1.1009 1.0736 1.0645 1.0791 0.0009 0.0055 0.0087 0.0147 0.0617 0.0386 0.0264 0.0441 0.0396 0.1407 0.2272 0.2792 0.2780 0.2555 0.2556 0.1510 0.2729 0.4659 0.7270 0.5754 1.0606 0.9689 1.3847 1.3538 0.6142 0.7336 1.0284 1.2349 2.1397 1.9127 1.4165 1.7100 1.6373 1.6112 1.2298 1.9938 1.2624 1.3616 1.4819 1.4168 1.4424 1.3710 1.4045 1.7397 1.3611 1.4455 1.3290 1.3488 1.3711 1.3954 1.5820 9.2611 5.5595 5.6368 5.4182 5.4338 5.4532 6.1231 6.1382 6.1456 6.1780 6.2071 6.2599 7.2521 7.2073 8.0239 2.2613 0.9473 1.0977 2.0803 1.8260 1.2156 0.1905 1.9426 0.0956 4.5343 15.6860 28.3930 13.1069 43.0457 6.6933 62.9438 100.9970 50.8963 8.3425 50.4133 5.4184 16.4193 21.5019 1.1956 2.4349 3.2681 4.8513 66.9270 43.6663 18.9174 27.5791 24.3580 0.4415 19.1407 4.4613 63.1973 2.6476 19.3734 40.4770 139.9773 60.3880 14.4103 20.3101 33.0682 30.0483 5.1960 0.8550 4.3303 34.5856 23.5362 14.5993 108.5050 27.7876 34.6518 37.8114 11.5061 23.5028 21.9969 50.7728 35.3262 12.1945 50.5254 20.8462 0.1867 57.6643 27.1337 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 -0.08 0.21 0.02 -0.06 -0.11 -0.01 -0.08 0.02 -0.02 -0.06 0.04 0.01 0.04 0.00 -0.01 0.12 0.12 0.02 0.01 -0.05 0.00 -0.05 -0.05 0.00 -0.05 -0.04 0.09 0.21 -0.16 0.04 0.09 -0.08 -0.01 -0.15 -0.06 0.01 0.21 0.10 -0.03 0.07 0.19 -0.02 0.14 0.15 0.03 -0.05 -0.13 0.03 0.09 -0.06 -0.01 -0.05 0.02 0.02 -0.21 -0.18 -0.04 -0.07 0.14 0.10 0.39 -0.03 0.09 0.19 -0.16 0.14 0.25 -0.37 -0.01 -0.06 0.09 -0.04 -0.05 0.03 -0.06 0.01 0.14 -0.02 0.02 -0.11 0.01 0.02 -0.19 0.06 0.06 -0.05 0.23 0.12 0.12 -0.06 -0.10 0.00 -0.05 -0.03 0.01 -0.03 0.00 -0.02 -0.02 -0.05 0.05 0.07 0.17 -0.18 -0.07 0.00 -0.15 0.29 0.15 0.15 0.23 0.01 0.25 0.31 0.24 0.09 -0.18 -0.15 -0.15 0.00 -0.06 0.04 -0.09 -0.23 0.13 -0.11 -0.03 0.00 0.03 0.02 -0.27 0.03 -0.06 0.04 -0.04 -0.07 0.09 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