Gaussian 09 GINC-KIMIK2124 CBGUSER 000094817 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12881.inp" -scrdir="/scratch/" chk=000094817.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094817 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 25 10 7 23 24 5 6 11 12 8 9 13 7 14 15 10 16 17 18 19 20 21 22 1.36 0.9809 1.2243 1.463 1.0195 1.0192 1.541 1.5341 1.0967 1.0971 1.5307 1.5292 1.0974 1.5361 1.0953 1.0969 1.5187 1.0958 1.096 1.0954 1.094 1.0953 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 7 7 23 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 14 3 3 3 6 6 10 5 5 5 17 17 18 5 5 5 20 20 21 1 1 2 1 3 3 3 4 4 4 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 9 9 9 10 10 10 25 23 24 24 6 11 12 11 12 12 8 9 13 9 13 13 7 14 15 14 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 7 7 111.8438 109.628 109.4969 106.2069 113.3325 108.1377 108.7645 109.8321 109.97 106.5631 109.8213 112.4511 108.6709 109.7466 108.2486 107.7884 113.1692 110.6637 109.0618 107.1479 109.963 106.6229 112.419 107.3341 108.6063 110.0414 110.1262 108.1832 110.5639 111.5654 111.8374 107.6737 106.3153 108.6579 111.2138 110.9642 110.5887 108.1272 108.0025 107.8143 122.6027 111.8758 125.5184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 24 24 24 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 14 14 14 15 15 15 3 3 6 6 16 16 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 2 7 6 10 16 6 10 16 8 9 13 8 9 13 8 9 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 10 16 3 10 16 3 10 16 1 2 1 2 1 2 0.1183 179.5159 174.2885 -64.5721 52.1722 58.1451 179.2845 -63.9712 57.1482 179.6638 -61.0909 179.1602 -58.3241 60.9212 -65.4923 57.0233 176.2686 -177.4616 -57.1861 59.8013 61.4763 -178.2482 -61.2609 -55.4913 64.7842 -178.2284 171.5757 51.7781 -70.1578 47.4719 -72.3257 165.7383 -69.9242 170.2782 48.3423 -61.7544 177.8398 58.2424 60.8034 -59.6024 -179.1998 178.4865 58.0808 -61.5167 60.9699 -58.6058 -177.7793 -61.2891 179.1353 59.9617 -176.7945 63.6298 -55.5437 176.5911 -4.0324 -60.7845 118.592 59.5692 -121.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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= 4095 NPrTT= 20355 LenC2= 3906 LenP2D= 13642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.78D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00182 0.00289 0.00341 0.00379 0.00404 0.00561 0.01553 0.02234 0.03395 0.03481 0.03592 0.04035 0.04661 0.04728 0.04824 0.04929 0.04998 0.05361 0.05463 0.05570 0.05583 0.05707 0.06991 0.08393 0.08569 0.12300 0.12448 0.15485 0.15667 0.15940 0.15994 0.16001 0.16014 0.16024 0.16171 0.16530 0.16958 0.17165 0.17545 0.18809 0.21815 0.23337 0.24358 0.25401 0.28442 0.29096 0.29275 0.29839 0.30409 0.33233 0.33564 0.33987 0.34027 0.34049 0.34135 0.34184 0.34210 0.34215 0.34276 0.34290 0.34536 0.34687 0.39194 0.42398 0.44497 0.47852 0.52027 0.89985 RFO step: Lambda=-7.71287873D-08. 1 2 3 0.00240729 0.00000264 0.00000000 0.00000165 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.64356 1.88098 2.36567 2.76569 1.93186 1.92491 2.93430 2.91270 2.09834 2.09443 2.92657 2.92472 2.10108 2.95564 2.09151 2.09199 2.88578 2.10987 2.09026 2.09237 2.08848 2.09261 2.09042 2.09053 1.90311 2.01195 2.02915 2.01890 1.99639 1.89154 1.91205 1.90051 1.89462 1.86427 1.95707 1.92296 1.88636 1.92359 1.88680 1.88490 1.97652 1.92403 1.92792 1.85682 1.89673 1.87800 1.96745 1.89357 1.96528 1.94201 1.85874 1.83268 1.93523 1.92591 1.95774 1.88268 1.87736 1.88221 1.92923 1.94321 1.94277 1.88105 1.88011 1.88498 2.12923 1.95247 2.20140 -0.00184 -3.12973 -2.32231 -0.16341 1.85737 1.51552 -2.60876 -0.58798 1.16829 -2.96551 -0.90967 -2.99118 -0.84178 1.21405 -0.96315 1.18624 -3.04111 -3.04556 -0.96765 1.10559 1.11884 -3.08644 -1.01320 -0.90463 1.17328 -3.03667 3.12223 1.03735 -1.06167 0.97319 -1.11169 3.07248 -1.08326 3.11504 1.01603 -1.07173 3.12127 1.01698 1.09710 -0.99308 -3.09737 -3.12846 1.06454 -1.03975 1.08225 -1.04960 -3.03742 -1.03397 3.11737 1.12955 -3.05160 1.09974 -0.88808 -3.11257 0.04341 -0.93851 2.21748 1.06555 -2.06166 -0.00014 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00008 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00022 0.00001 0.00000 0.00012 0.00010 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00020 0.00024 0.00019 0.00002 -0.00007 -0.00004 -0.00003 0.00019 -0.00008 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00009 0.00001 -0.00015 0.00017 -0.00004 -0.00008 0.00006 -0.00007 -0.00012 0.00022 0.00000 -0.00009 -0.00001 0.00008 0.00005 -0.00006 -0.00014 0.00007 0.00009 -0.00009 0.00005 0.00001 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 0.00010 0.00046 -0.00141 -0.00113 -0.00136 -0.00233 -0.00205 -0.00228 -0.00085 -0.00079 -0.00081 -0.00093 -0.00087 -0.00089 -0.00108 -0.00102 -0.00104 -0.00105 -0.00077 -0.00095 -0.00095 -0.00067 -0.00086 -0.00094 -0.00066 -0.00084 -0.00002 0.00000 -0.00017 -0.00005 -0.00003 -0.00020 -0.00005 -0.00003 -0.00020 -0.00015 -0.00017 -0.00008 -0.00008 -0.00010 -0.00001 -0.00011 -0.00013 -0.00004 -0.00027 -0.00039 -0.00039 -0.00046 -0.00057 -0.00057 -0.00043 -0.00054 -0.00054 0.00059 0.00097 0.00076 0.00114 0.00082 0.00119 -0.00018 0.00000 0.00001 0.00005 -0.00003 -0.00007 0.00005 -0.00006 0.00006 0.00000 -0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00012 -0.00007 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00020 0.00009 0.00019 0.00017 0.00008 -0.00007 0.00006 0.00005 -0.00004 -0.00010 0.00012 -0.00005 -0.00002 0.00001 -0.00006 -0.00001 0.00000 -0.00007 -0.00006 0.00005 0.00014 -0.00005 0.00036 -0.00017 -0.00012 -0.00023 0.00010 0.00004 -0.00004 0.00006 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00003 0.00013 -0.00007 -0.00005 -0.00007 -0.00032 0.00308 0.00291 0.00278 0.00242 0.00225 0.00212 -0.00129 -0.00123 -0.00128 -0.00122 -0.00116 -0.00121 -0.00135 -0.00129 -0.00134 -0.00070 -0.00069 -0.00084 -0.00071 -0.00069 -0.00084 -0.00059 -0.00058 -0.00073 -0.00078 -0.00078 -0.00085 -0.00081 -0.00081 -0.00088 -0.00077 -0.00076 -0.00083 -0.00053 -0.00055 -0.00055 -0.00040 -0.00042 -0.00042 -0.00047 -0.00049 -0.00050 0.00020 0.00034 0.00035 0.00026 0.00040 0.00041 0.00023 0.00036 0.00038 -0.00114 -0.00141 -0.00097 -0.00123 -0.00094 -0.00120 -0.00017 -0.00003 -0.00007 0.00003 -0.00005 -0.00007 0.00009 -0.00003 0.00005 0.00000 0.00001 -0.00003 0.00001 -0.00025 -0.00001 0.00006 0.00024 0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00024 0.00029 0.00043 0.00036 0.00010 -0.00014 0.00003 0.00002 0.00015 -0.00018 0.00018 -0.00007 -0.00004 0.00004 -0.00010 0.00000 0.00009 -0.00006 -0.00021 0.00022 0.00010 -0.00013 0.00042 -0.00024 -0.00024 -0.00001 0.00010 -0.00005 -0.00005 0.00014 0.00001 -0.00007 -0.00015 0.00011 0.00007 -0.00003 0.00005 0.00001 -0.00003 -0.00007 0.00019 -0.00010 -0.00010 0.00002 0.00014 0.00168 0.00178 0.00142 0.00009 0.00019 -0.00016 -0.00214 -0.00202 -0.00209 -0.00215 -0.00203 -0.00210 -0.00243 -0.00231 -0.00238 -0.00175 -0.00146 -0.00179 -0.00166 -0.00136 -0.00170 -0.00153 -0.00124 -0.00157 -0.00080 -0.00078 -0.00102 -0.00086 -0.00083 -0.00107 -0.00082 -0.00079 -0.00103 -0.00068 -0.00071 -0.00063 -0.00048 -0.00052 -0.00044 -0.00058 -0.00062 -0.00054 -0.00007 -0.00005 -0.00004 -0.00020 -0.00018 -0.00016 -0.00020 -0.00018 -0.00017 -0.00056 -0.00044 -0.00020 -0.00009 -0.00012 -0.00001 2.64339 1.88095 2.36560 2.76572 1.93181 1.92484 2.93439 2.91268 2.09840 2.09443 2.92658 2.92469 2.10109 2.95539 2.09150 2.09206 2.88602 2.10990 2.09032 2.09236 2.08849 2.09260 2.09045 2.09057 1.90335 2.01225 2.02958 2.01926 1.99649 1.89140 1.91208 1.90053 1.89477 1.86408 1.95725 1.92288 1.88632 1.92363 1.88670 1.88490 1.97662 1.92397 1.92772 1.85704 1.89683 1.87786 1.96786 1.89333 1.96504 1.94200 1.85883 1.83262 1.93519 1.92605 1.95776 1.88261 1.87721 1.88232 1.92930 1.94318 1.94281 1.88106 1.88008 1.88491 2.12942 1.95237 2.20131 -0.00181 -3.12959 -2.32063 -0.16163 1.85880 1.51562 -2.60856 -0.58814 1.16615 -2.96753 -0.91177 -2.99332 -0.84381 1.21195 -0.96558 1.18393 -3.04349 -3.04731 -0.96910 1.10380 1.11718 -3.08780 -1.01490 -0.90616 1.17205 -3.03824 3.12142 1.03657 -1.06269 0.97233 -1.11252 3.07141 -1.08408 3.11426 1.01500 -1.07240 3.12056 1.01635 1.09663 -0.99360 -3.09780 -3.12904 1.06392 -1.04029 1.08218 -1.04965 -3.03745 -1.03416 3.11719 1.12939 -3.05180 1.09956 -0.88825 -3.11313 0.04297 -0.93871 2.21739 1.06542 -2.06166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.008722 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673705e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 25 10 7 23 24 5 6 11 12 8 9 13 7 14 15 10 16 17 18 19 20 21 22 1.3989 0.9954 1.2519 1.4635 1.0223 1.0186 1.5528 1.5413 1.1104 1.1083 1.5487 1.5477 1.1118 1.5641 1.1068 1.107 1.5271 1.1165 1.1061 1.1072 1.1052 1.1074 1.1062 1.1063 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 7 7 23 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 14 3 3 3 6 6 10 5 5 5 17 17 18 5 5 5 20 20 21 1 1 2 1 3 3 3 4 4 4 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 9 9 9 10 10 10 25 23 24 24 6 11 12 11 12 12 8 9 13 9 13 13 7 14 15 14 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 7 7 109.04 115.2765 116.2616 115.6745 114.3847 108.377 109.5526 108.8914 108.5539 106.8147 112.1319 110.1774 108.0805 110.2136 108.1059 107.9971 113.2465 110.239 110.4618 106.3881 108.6749 107.6012 112.7263 108.4937 112.6021 111.269 106.4979 105.0047 110.8806 110.3464 112.1703 107.8696 107.565 107.8427 110.5365 111.3376 111.3123 107.7763 107.7223 108.0015 121.9957 111.868 126.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 24 24 24 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 14 14 14 15 15 15 3 3 6 6 16 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 2 7 6 10 16 6 10 16 8 9 13 8 9 13 8 9 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 10 16 3 10 16 3 10 16 1 2 1 2 1 -0.1054 -179.3202 -133.0587 -9.3625 106.4195 86.833 -149.4708 -33.6887 66.9378 -169.911 -52.1205 -171.3818 -48.2307 69.5599 -55.1847 67.9665 -174.243 -174.4976 -55.442 63.3456 64.1046 -176.8398 -58.0522 -51.8315 67.2241 -173.9883 178.8905 59.4355 -60.8291 55.7597 -63.6952 176.0402 -62.0662 178.4789 58.2143 -61.4055 178.8356 58.2689 62.8595 -56.8994 -177.4661 -179.2475 60.9936 -59.5731 62.0083 -60.1376 -174.0312 -59.242 178.6121 64.7186 -174.8437 63.0104 -50.8831 -178.3373 2.4872 -53.7725 127.052 61.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267768 0.000000 3.622115 2.697011 0.000000 3.507489 3.574360 3.040423 0.000000 4.683140 5.061486 4.448035 1.540971 0.000000 2.899864 3.471284 2.492780 1.534125 2.569195 0.000000 2.386432 2.442541 1.462972 2.562706 3.942700 1.536088 0.000000 5.658507 6.017201 4.710221 2.513383 1.530652 2.995543 4.400599 0.000000 5.679370 5.717551 5.400740 2.552060 1.529232 3.928184 5.114250 2.502623 0.000000 1.359954 1.224340 2.402234 3.000784 4.441859 2.502997 1.518711 5.310046 5.371995 0.000000 3.024994 3.064966 3.427110 1.096685 2.151624 2.167452 2.823139 3.453622 2.760386 2.661564 0.000000 4.150350 3.605732 2.683711 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1.251859 2.427303 3.075187 4.547782 2.551681 1.527088 5.495452 5.384287 0.000000 2.985013 3.307588 3.504876 1.110395 2.175138 2.171858 2.862055 3.512735 2.668099 2.748787 0.000000 4.106004 3.744473 2.681739 1.108327 2.188926 2.165931 2.758561 2.779156 2.846449 3.324346 1.781399 0.000000 4.577960 5.636023 5.058391 2.172299 1.111842 2.772709 4.268069 2.169061 2.166769 4.739757 2.550038 3.090601 0.000000 3.901582 4.479900 2.728681 2.186539 2.827200 1.106778 2.155932 2.829073 4.297184 3.475629 3.094532 2.553771 3.052119 0.000000 2.594041 3.996831 3.451385 2.189575 2.891656 1.107036 2.186464 3.641929 4.232505 2.807759 2.502117 3.090364 2.617423 1.786474 0.000000 2.637350 3.120523 2.155115 3.516365 4.761479 2.164402 1.116494 5.203856 6.032849 2.112201 3.812152 3.791983 4.858577 2.472556 2.413941 0.000000 6.722511 7.291939 5.887187 3.535494 2.200684 4.183517 5.623291 1.106117 2.761750 6.508428 4.351466 3.796929 2.529552 3.819423 4.477425 6.222255 0.000000 6.232680 6.265959 4.574876 2.823396 2.194717 3.570538 4.698727 1.107232 2.818492 5.664127 3.784686 2.573565 3.095592 3.180807 4.279186 5.440081 1.789156 0.000000 5.703903 6.295827 4.548130 2.861371 2.216205 2.894100 4.255402 1.105176 3.517830 5.396468 3.894953 3.148207 2.523245 2.219805 3.294294 4.690707 1.784026 1.788090 0.000000 5.977659 5.874325 5.331299 2.804001 2.196377 4.291396 5.287824 2.814178 1.107363 5.565112 2.993907 2.659198 3.095710 4.589366 4.819775 6.278543 3.132943 2.640364 3.846419 0.000000 6.481909 6.961143 6.464355 3.516806 2.205664 4.782692 6.096215 2.777576 1.106202 6.414348 3.705686 3.853459 2.526728 5.005548 4.966649 6.929077 2.538721 3.160600 3.789702 1.788268 0.000000 5.183338 5.579760 5.712389 2.789873 2.205390 4.181907 5.236095 3.513036 1.106263 5.171623 2.451242 3.225187 2.517077 4.779547 4.329109 6.149307 3.779818 3.840713 4.384724 1.787703 1.789939 0.000000 3.835304 2.278558 1.022297 3.635018 5.113373 3.320872 2.112991 5.544658 5.894003 2.448590 3.811581 3.114910 5.733194 3.694055 4.192214 2.807239 6.645041 5.254220 5.439549 5.648160 6.942897 6.012393 0.000000 4.474588 3.685081 1.018617 3.760678 4.996511 3.018739 2.121034 4.995636 6.087725 3.311243 4.356253 3.323290 5.565512 2.853796 3.936450 2.412732 6.079927 4.729422 4.597255 5.922372 7.008126 6.459994 1.727715 0.000000 0.995373 2.389987 4.387409 4.183651 5.372226 3.819466 3.288732 6.606394 6.010699 1.963727 3.466675 4.743920 5.238066 4.856241 3.518101 3.534957 7.472644 6.988714 6.580574 6.417889 6.948276 5.481908 4.349231 5.242508 0.000000 2.0522535 0.6397043 0.5815135 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= 130 130 130 130 130 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 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= 4095 NPrTT= 20355 LenC2= 3899 LenP2D= 13572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.08D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -479.980573265461 -480.096337945123 -0.115764679662 -480.196006411716 -0.099668466593 -479.365387231664 0.830619180052 -480.226587915216 -0.861200683552 -480.315704317677 -0.089116402461 -480.318271747513 -0.002567429836 -480.318504133471 -0.000232385958 -480.318529200465 -0.000025066994 -480.318620711065 -0.000091510601 -480.318619970854 0.000000740211 -480.318620989494 -0.000001018640 -480.318621013305 -0.000000023811 -480.318621027861 -0.000000014556 -480.318621028625 -0.000000000764 -480.318621028628 -0.000000000003 -480.318621028635 -0.000000000008 -480.318621029 17 4.785418864324e+02 -2.256416122499e+03 7.302450307065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34136133e-02 4.27650846e-01 -9.84043802e-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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005002428 -0.006061114 -0.031709365 -0.017423881 -0.012645912 0.032683408 0.004341616 0.009793343 0.005186868 0.004867133 -0.001788431 0.000097858 -0.001034342 0.007299813 0.001194533 0.001336363 -0.000196232 0.002158030 -0.003881386 -0.005306755 0.002007960 0.007144493 0.000617106 -0.006052965 -0.003570573 -0.003533036 0.000462826 0.010134356 0.018681262 -0.004874059 -0.005180615 -0.006408820 0.001583061 -0.001693056 0.003125580 0.005582435 -0.000561275 -0.004280352 -0.007972212 0.003891250 0.006685068 -0.000367417 -0.003153754 -0.002350232 -0.005349990 -0.003649886 -0.002038151 -0.017354864 0.007254811 -0.000244050 -0.000405488 -0.001464603 0.004074347 0.005915040 -0.002905001 0.004774897 -0.004832322 0.000300126 0.003569488 0.006430509 0.006497629 -0.000930204 -0.001854354 -0.002459960 -0.007001781 0.002904115 -0.008987980 -0.004073766 0.009899728 0.010514648 0.007360920 0.000832455 -0.005318540 -0.009122988 0.003834208 0.032683408 0.008080900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.331388762568 -480.331402736387 -0.000013973819 -480.331402314703 0.000000421684 -480.331402826096 -0.000000511394 -480.331402834196 -0.000000008100 -480.331402837259 -0.000000003063 -480.331402837439 -0.000000000180 -480.331402837440 -0.000000000001 -480.331402837 8 4.779309342810e+02 -2.239558433787e+03 7.222265183113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.816821 -18.773933 -13.971008 -10.041186 -9.951511 -9.893372 -9.890915 -9.876994 -9.873420 -9.872914 -1.023504 -0.943216 -0.808721 -0.723626 -0.683575 -0.628899 -0.603828 -0.566835 -0.527636 -0.492769 -0.466971 -0.432711 -0.420921 -0.412622 -0.395440 -0.383760 -0.377023 -0.360584 -0.350303 -0.343045 -0.327609 -0.322660 -0.302562 -0.294705 -0.282344 -0.270670 -0.269961 -0.264733 -0.239448 -0.176339 -0.055620 0.031257 0.070433 0.091042 0.108981 0.115344 0.120437 0.123302 0.131191 0.144745 0.150734 0.157477 0.162843 0.176323 0.179138 0.186536 0.189801 0.195951 0.205025 0.213764 0.222444 0.230068 0.245533 0.256988 0.269932 0.292946 0.295065 0.307524 0.324845 0.330744 0.344244 0.360820 0.377202 0.385322 0.394197 0.407710 0.408818 0.425264 0.444330 0.462743 0.467509 0.495734 0.499536 0.505741 0.516210 0.548231 0.595721 0.618244 0.638276 0.660375 0.720847 0.751782 0.766221 0.789002 0.815946 0.840156 0.869626 0.903482 0.957871 0.974428 0.982161 0.988617 1.019764 1.039699 1.051499 1.060572 1.073530 1.089474 1.091904 1.137616 1.162655 1.191650 1.237580 1.264698 1.291072 1.344054 1.420718 1.453884 1.621216 1.686415 22.387211 22.512250 22.586967 22.637294 22.644405 22.676935 22.692992 31.485036 41.455573 41.524337 29.116098 29.117136 22.049412 15.957162 15.959262 15.960220 15.957335 15.957588 15.957281 15.957151 2.508073 2.846563 1.773684 1.358573 1.550935 1.588981 1.337069 1.631209 1.645157 1.232336 1.261565 1.565658 1.877121 1.443410 1.201030 1.553223 1.182298 1.309573 1.293280 1.697515 1.099445 1.467029 1.200049 1.163959 2.349191 1.279495 1.377697 1.164323 2.359537 1.658845 2.298547 1.553804 1.299254 1.074145 1.222025 1.230244 1.643819 1.109174 1.217614 1.168954 1.314904 0.941044 1.303625 1.721207 1.132280 1.194354 1.369682 1.138892 1.240522 1.525484 1.404620 1.489084 1.382470 1.479780 1.469468 1.442678 1.625942 1.526541 1.735269 1.676728 1.107798 1.706462 1.746677 1.878915 1.624083 1.910071 2.234793 1.909646 1.841870 2.028220 2.676070 2.313338 2.687441 2.367039 2.239763 1.933624 2.438286 2.212723 2.075534 2.604350 2.263063 2.086684 2.496194 2.739276 2.672981 2.917714 3.079961 2.990363 3.098862 3.009886 2.996834 2.928618 2.808443 2.826120 2.775287 2.701852 2.959596 2.692767 2.646358 2.592294 2.751587 2.688258 2.727833 2.676277 2.763777 2.846779 3.354511 2.827887 4.797472 5.180849 57.405984 57.413224 57.404856 57.394225 57.397750 57.384150 57.374266 80.073361 105.853555 105.842227 4.779309342810D+02 PT1118S 2017-06-21T03:23:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.404428 -0.205125 -0.554441 -0.378352 -0.014794 -0.433190 -0.226966 -0.737928 -0.728087 0.138487 0.213215 0.225733 0.197117 0.230748 0.230105 0.245233 0.214675 0.213421 0.219716 0.213039 0.213111 0.215960 0.275316 0.258006 0.379430 0.00000 -9.89337 -9.89091 -9.87699 -9.87342 -9.87291 -1.02350 -0.94322 -0.80872 -0.72363 -0.68358 -0.62890 -0.60383 -0.56684 -0.52764 -0.49277 -0.46697 -0.43271 -0.42092 -0.41262 -0.39544 -0.38376 -0.37702 -0.36058 -0.35030 -0.34304 -0.32761 -0.32266 -0.30256 -0.29471 -0.28234 -0.27067 -0.26996 -0.26473 -0.23945 -0.17634 -0.05562 0.03126 0.07043 0.09104 0.10898 0.11534 0.12044 0.12330 0.13119 0.14475 0.15073 0.15748 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-0.06720 -0.09175 0.09558 0.31228 0.88254 -1.08981 -0.10832 1.10127 -0.07412 -1.02643 -0.53182 -0.49599 -0.02899 -0.08797 -0.17840 -0.17754 -0.39484 -0.06239 0.41785 -0.00629 0.03115 -0.05797 -0.30977 -0.37083 0.13534 -0.10291 0.23472 -0.15651 -0.29956 -0.01725 -0.26075 0.35865 -0.00203 -0.03226 -0.06728 -0.03602 0.00774 -0.01551 -0.00764 -0.00728 -0.00207 -0.00039 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 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 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 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 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 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 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|25 H 1S|2S 1.13237 0.85937 0.95418 0.88928 1.22920 1.03704 1.17902 0.46570 0.25384 0.41326 1.13254 0.85916 0.97676 0.85243 1.04927 1.25237 1.07362 0.34659 0.43393 0.26591 1.15917 0.83135 0.81663 0.77023 1.20881 0.93821 0.96614 0.54847 0.18989 0.22248 1.17430 0.81421 0.72340 0.63453 0.86058 0.90652 0.89157 0.05688 0.15161 0.15149 1.17436 0.81419 0.72480 0.54602 0.85318 0.85737 0.88871 0.02975 0.03029 0.09711 1.17433 0.81416 0.72655 0.62765 0.83688 0.91725 0.89491 0.04454 0.17984 0.15975 1.17436 0.81411 0.73092 0.60449 0.89575 0.82858 0.86847 0.09906 0.10247 0.04934 1.17427 0.81434 0.72566 0.69110 0.90270 0.88022 0.91567 0.20912 0.15895 0.23874 1.17428 0.81430 0.72529 0.69618 0.90500 0.89844 0.89358 0.21627 0.20325 0.18987 1.17471 0.81389 0.81201 0.24910 0.76595 0.85064 0.79574 0.16744 0.12741 0.09617 0.51546 0.28767 0.50856 0.27040 0.51659 0.29661 0.51504 0.27188 0.51174 0.27600 0.51019 0.24099 0.51131 0.27914 0.50979 0.28139 0.51328 0.27463 0.51001 0.28144 0.51148 0.27863 0.51174 0.27601 0.48987 0.19578 0.50155 0.22136 0.47277 0.14695 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.413249 -0.242594 -0.651380 -0.365092 -0.015776 -0.375842 -0.167546 -0.710745 -0.716463 0.146929 0.196872 0.221042 0.186802 0.213075 0.212265 0.248821 0.209554 0.208824 0.212090 0.208545 0.209893 0.212253 0.314353 0.277096 0.380274 0.00000 -1.06279909e-01 1.79783718e-01 -6.29801696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2701 0.4570 -1.6008 1.6865 -63.3101 -54.5456 -66.1543 -0.5786 3.5721 1.0807 -1.9734 6.7910 -4.8176 -0.5786 3.5721 1.0807 -27.5358 -10.1534 4.1903 -33.9821 -7.4191 -13.5682 -3.9797 2.7443 -2.5737 -6.3465 -1948.8014 -413.2195 -289.6701 26.3047 33.8460 27.5673 21.5714 -4.4242 11.2027 -365.2441 -389.9828 -129.9667 33.1561 4.8382 -7.3546 0 -480.3314028 8.62E-9 3.923E-5 -1.4672083,5.0489671,-3.5817588,-0.4301448,2.6557368,0.8034979 C01 [X(C7H15N1O2)] -0.1062799 0.1797837 -0.6298017 @ -0.000014520 0.000106207 0.000119365 -0.000016431 0.000024136 0.000037782 -0.000079171 0.000037565 0.000027812 0.000007039 0.000021767 -0.000030144 0.000011724 0.000013677 0.000004932 -0.000088612 0.000010140 0.000049414 0.000148183 0.000051069 -0.000040055 -0.000017724 -0.000009959 0.000003545 -0.000011617 0.000010521 -0.000003490 -0.000008129 -0.000152008 -0.000108136 -0.000009771 -0.000016025 0.000010604 -0.000004296 -0.000011019 0.000007529 -0.000003057 -0.000003418 -0.000006741 0.000015368 -0.000003617 -0.000004931 0.000016470 -0.000009473 -0.000021596 -0.000019354 -0.000000660 -0.000010337 0.000013996 -0.000007524 -0.000003234 0.000005403 -0.000000604 -0.000003458 0.000002522 -0.000005632 -0.000012661 0.000001336 -0.000001532 -0.000000539 0.000008939 -0.000013069 -0.000003118 -0.000004451 -0.000009780 0.000002888 0.000026889 -0.000005125 -0.000003087 0.000018970 -0.000021526 0.000003707 0.000000294 -0.000004112 -0.000016050 130.0804 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094817 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14181.inp" -scrdir="/scratch/" chk=000094817-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094817 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000039 0.039026 0.013777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.574711e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.0695733209 130 300 130 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 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 0 130.0804 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319463 0.000000 3.677805 2.755837 0.000000 3.494986 3.777274 3.086901 0.000000 4.708502 5.293012 4.487423 1.552767 0.000000 2.900701 3.598071 2.521286 1.541335 2.600582 0.000000 2.424941 2.480636 1.463539 2.593253 3.993722 1.564057 0.000000 5.826281 6.266271 4.781262 2.573210 1.548677 3.184039 4.561872 0.000000 5.550640 5.876861 5.472619 2.542501 1.547695 3.938446 5.133262 2.539706 0.000000 1.398911 1.251858 2.427304 3.075187 4.547782 2.551682 1.527089 5.495453 5.384288 0.000000 2.985013 3.307588 3.504876 1.110395 2.175137 2.171858 2.862056 3.512735 2.668098 2.748788 0.000000 4.106004 3.744473 2.681739 1.108327 2.188926 2.165931 2.758562 2.779156 2.846449 3.324347 1.781399 0.000000 4.577960 5.636023 5.058391 2.172298 1.111841 2.772708 4.268069 2.169061 2.166769 4.739756 2.550038 3.090600 0.000000 3.901582 4.479899 2.728681 2.186538 2.827199 1.106778 2.155932 2.829073 4.297184 3.475629 3.094532 2.553771 3.052119 0.000000 2.594041 3.996832 3.451385 2.189575 2.891656 1.107036 2.186464 3.641929 4.232506 2.807760 2.502118 3.090364 2.617422 1.786473 0.000000 2.637351 3.120522 2.155114 3.516364 4.761480 2.164402 1.116494 5.203857 6.032849 2.112201 3.812152 3.791983 4.858577 2.472556 2.413941 0.000000 6.722512 7.291939 5.887188 3.535495 2.200684 4.183517 5.623291 1.106117 2.761750 6.508428 4.351466 3.796929 2.529552 3.819423 4.477425 6.222256 0.000000 6.232680 6.265958 4.574876 2.823396 2.194717 3.570537 4.698727 1.107233 2.818492 5.664127 3.784685 2.573565 3.095592 3.180807 4.279186 5.440081 1.789157 0.000000 5.703903 6.295827 4.548130 2.861372 2.216205 2.894100 4.255403 1.105176 3.517830 5.396468 3.894953 3.148207 2.523244 2.219805 3.294294 4.690708 1.784026 1.788090 0.000000 5.977659 5.874325 5.331299 2.804001 2.196377 4.291395 5.287825 2.814179 1.107364 5.565112 2.993906 2.659197 3.095710 4.589366 4.819775 6.278543 3.132943 2.640364 3.846419 0.000000 6.481908 6.961142 6.464355 3.516806 2.205664 4.782691 6.096216 2.777576 1.106202 6.414348 3.705685 3.853458 2.526728 5.005547 4.966649 6.929077 2.538721 3.160601 3.789702 1.788269 0.000000 5.183338 5.579760 5.712389 2.789874 2.205391 4.181907 5.236096 3.513037 1.106263 5.171624 2.451242 3.225187 2.517077 4.779547 4.329109 6.149308 3.779818 3.840714 4.384724 1.787703 1.789939 0.000000 3.835304 2.278558 1.022297 3.635018 5.113374 3.320872 2.112992 5.544659 5.894004 2.448591 3.811582 3.114911 5.733194 3.694055 4.192215 2.807239 6.645041 5.254220 5.439550 5.648160 6.942897 6.012394 0.000000 4.474588 3.685080 1.018617 3.760678 4.996511 3.018740 2.121034 4.995637 6.087725 3.311244 4.356253 3.323290 5.565512 2.853796 3.936450 2.412732 6.079928 4.729422 4.597256 5.922372 7.008127 6.459995 1.727714 0.000000 0.995372 2.389987 4.387409 4.183650 5.372226 3.819466 3.288732 6.606395 6.010699 1.963726 3.466676 4.743920 5.238066 4.856241 3.518101 3.534957 7.472644 6.988713 6.580574 6.417889 6.948276 5.481908 4.349232 5.242507 0.000000 C7H15NO2 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 0 130.0804 AuxInfo=1/0/N:8,9,4,6,5,7,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s5;s1s2s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0522534 0.6397043 0.5815135 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= 4095 NPrTT= 20355 LenC2= 3899 LenP2D= 13572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.08D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.004554588295 -480.116587199232 -0.112032610937 -480.210281777293 -0.093694578061 -479.322727331736 0.887554445557 -480.233004465579 -0.910277133843 -480.329479071294 -0.096474605714 -480.331021477510 -0.001542406217 -480.331360286041 -0.000338808531 -480.331384626747 -0.000024340706 -480.331400463536 -0.000015836788 -480.331399916864 0.000000546672 -480.331400712043 -0.000000795179 -480.331400752998 -0.000000040954 -480.331400772259 -0.000000019261 -480.331400773182 -0.000000000923 -480.331400773217 -0.000000000035 -480.331400773232 -0.000000000016 -480.331400773 17 4.779309442622e+02 -2.239558433018e+03 7.222265146619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452190. IVT= 71340 IEndB= 71340 NGot= 4160749568 MDV= 4124421359 LenX= 4124421359 LenY= 4124404018 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= 8515 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388156. 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= 8515 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= 4.62D-15 1.28D-09 XBig12= 9.44D+01 4.61D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 1.20D+01 1.27D+00. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.78D-02 2.80D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 5.22D-06 2.14D-04. 33 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 2.56D-10 1.76D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 1.53D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.212 3.075 87.876 -3.990 0.369 82.584 128.427 7.372 137.386 -16.265 4.802 156.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546.400S 2017-06-21T03:25:13.000+02:00 -18.81682 -18.77393 -13.97101 -10.04119 -9.95151 -9.89337 -9.89091 -9.87699 -9.87342 -9.87291 -1.02350 -0.94322 -0.80872 -0.72363 -0.68358 -0.62890 -0.60383 -0.56684 -0.52764 -0.49277 -0.46697 -0.43271 -0.42092 -0.41262 -0.39544 -0.38376 -0.37702 -0.36058 -0.35030 -0.34304 -0.32761 -0.32266 -0.30256 -0.29471 -0.28234 -0.27067 -0.26996 -0.26473 -0.23945 -0.17634 -0.05562 0.03126 0.07043 0.09104 0.10898 0.11534 0.12044 0.12330 0.13119 0.14475 0.15073 0.15748 0.16284 0.17632 0.17914 0.18654 0.18980 0.19595 0.20502 0.21376 0.22244 0.23007 0.24553 0.25699 0.26993 0.29295 0.29507 0.30752 0.32485 0.33074 0.34424 0.36082 0.37720 0.38532 0.39420 0.40771 0.40882 0.42527 0.44433 0.46274 0.46751 0.49573 0.49954 0.50574 0.51621 0.54823 0.59572 0.61824 0.63828 0.66038 0.72085 0.75178 0.76622 0.78900 0.81595 0.84016 0.86963 0.90348 0.95787 0.97443 0.98216 0.98862 1.01976 1.03970 1.05150 1.06057 1.07353 1.08947 1.09190 1.13762 1.16266 1.19165 1.23758 1.26470 1.29107 1.34405 1.42072 1.45388 1.62122 1.68642 22.38721 22.51225 22.58697 22.63729 22.64440 22.67693 22.69299 31.48504 41.45557 41.52434 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.413249 -0.242596 -0.651383 -0.365091 -0.015771 -0.375834 -0.167545 -0.710750 -0.716465 0.146932 0.196872 0.221039 0.186801 0.213073 0.212262 0.248820 0.209555 0.208824 0.212091 0.208546 0.209894 0.212253 0.314353 0.277097 0.380272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.032976 -0.242596 -0.059933 0.052820 0.171030 0.049501 0.081275 -0.080280 -0.085773 0.146932 0.00000 -1.05607884e-01 1.76095745e-01 -6.30952065e-01 9.52116931e+01 3.07518624e+00 8.78757982e+01 -3.99020052e+00 3.69439689e-01 8.25838801e+01 -10.5225 -7.6968 -0.0009 -0.0009 0.0008 11.2439 25.5583 40.0257 60.4223 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 25.2486 39.8453 60.3357 102.1816 146.6473 165.1630 194.7620 202.7993 231.1878 274.8036 319.8180 360.0784 385.6022 426.1364 452.1022 476.2946 518.0135 565.7576 623.4572 709.2699 764.1888 785.3955 839.3950 903.9099 909.8977 946.4485 954.5141 974.5044 1045.5642 1063.0231 1086.1187 1125.7004 1148.2973 1175.0733 1186.0679 1215.8104 1225.0068 1267.9555 1285.6047 1294.6597 1328.3506 1333.0834 1360.0758 1371.6237 1381.5147 1390.5370 1451.9150 1464.6427 1467.4813 1475.7960 1479.7948 1488.7678 1605.0885 1662.3453 2894.2562 2950.9892 2958.4124 2965.2379 2970.2279 2992.1501 3021.6558 3055.5742 3058.0788 3065.1842 3067.1113 3070.7896 3503.6566 3518.0853 3649.1688 2.7306 6.2714 3.8353 2.3921 2.4517 1.2045 1.2110 2.0914 1.1778 3.9647 2.9390 2.4011 2.4086 2.2493 3.6364 1.5018 2.0302 2.9635 1.5053 4.2654 1.3067 3.0854 2.6994 1.9943 1.1857 1.4126 1.9095 1.8170 2.8283 1.8979 1.7960 2.1494 1.4109 1.7559 1.9288 1.5925 1.5198 1.5833 1.2093 1.2893 1.4740 1.3979 1.5051 1.2776 1.6867 1.2172 1.0950 1.0669 1.0448 1.0785 1.0549 1.0507 1.3668 3.4484 1.0806 1.0831 1.0604 1.0356 1.0365 1.0593 1.0978 1.1033 1.0997 1.0999 1.0988 1.0984 1.0460 1.0641 1.0995 0.0010 0.0059 0.0082 0.0147 0.0311 0.0194 0.0271 0.0507 0.0371 0.1764 0.1771 0.1834 0.2110 0.2407 0.4379 0.2007 0.3210 0.5589 0.3447 1.2643 0.4496 1.1213 1.1206 0.9601 0.5784 0.7455 1.0250 1.0167 1.8217 1.2636 1.2482 1.6047 1.0961 1.4285 1.5987 1.3869 1.3437 1.4998 1.1776 1.2732 1.5324 1.4636 1.6404 1.4162 1.8967 1.3867 1.3600 1.3485 1.3257 1.3840 1.3611 1.3721 2.0747 5.6145 5.3334 5.5572 5.4681 5.3647 5.3879 5.5878 5.9058 6.0693 6.0592 6.0885 6.0901 6.1027 7.5656 7.7594 8.6267 0.0450 2.5356 0.3609 0.4451 1.0149 25.9832 0.5874 0.7824 0.2100 2.1916 6.8382 2.4448 0.3175 3.0679 27.7984 165.4171 70.2997 5.0773 184.0855 20.6274 15.3687 3.7478 0.4399 3.0802 2.7084 1.1479 3.8635 1.5207 195.9983 65.2219 17.1474 4.2705 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