Gaussian 09 GINC-KIMIK2025 CBGUSER 000145658 EM64L-G09RevD.01 21-Jul-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 173.06816099999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24076.inp" -scrdir="/scratch/" chk=000145658.chk nprocshared=4 mem=7GB #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 000145658 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 31 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 7 8 9 10 21 7 13 14 15 16 9 17 18 19 20 11 22 23 12 24 25 26 27 28 1.5116 1.6634 1.6636 1.6656 1.4557 1.4559 1.4556 1.4558 1.4549 1.0195 1.5007 1.0813 1.0812 1.0819 1.0802 1.5008 1.0809 1.0813 1.0819 1.08 1.5266 1.0955 1.0957 1.5209 1.0968 1.0968 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 13 3 3 6 6 15 4 4 9 9 17 4 4 8 8 19 5 5 5 11 11 22 10 10 10 12 12 24 11 11 11 26 26 27 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 6 7 8 9 10 21 21 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 113.4006 113.7285 114.1833 104.5577 104.5232 105.4603 116.2987 116.4519 116.29 116.449 119.3417 116.1796 109.2327 117.8243 115.6989 118.2793 118.0676 115.9466 115.512 119.093 117.8889 118.5479 115.2788 118.6268 115.6944 117.6424 118.0382 115.918 115.5065 119.3458 117.8799 118.3481 115.2684 110.3073 109.7427 109.6008 110.3866 109.1742 107.5801 111.3524 110.0714 110.1274 109.0047 108.9979 107.1834 110.9889 111.0117 110.2561 108.3215 108.0866 108.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 21 21 21 13 13 14 14 17 17 18 18 5 5 5 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 10 21 13 14 15 16 17 18 19 20 11 22 23 11 22 23 15 16 15 16 19 20 19 20 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 -55.5685 14.6753 -179.9981 -109.7543 69.4058 139.6497 -64.2204 6.0268 59.9997 130.247 169.9158 -119.8369 -55.5223 170.2561 -179.9988 45.7796 70.0605 -64.1611 -0.4477 -143.8683 144.2416 0.4355 0.708 -143.901 144.2571 0.0805 164.6545 -73.5124 44.4208 -58.2789 63.5543 -178.5125 -148.3499 -1.428 -0.1478 146.774 -147.0798 -0.5538 -0.1577 146.3683 -179.1239 -58.12 59.843 59.4245 -179.5716 -61.6086 -58.634 62.3699 -179.6671 -60.1939 60.3386 -179.9307 178.18 -61.2875 58.4432 61.4978 -177.9698 -58.2391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5522 LenP2D= 18110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.52D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00404 0.00484 0.01052 0.01236 0.02189 0.02452 0.02477 0.02540 0.03658 0.03666 0.03677 0.03814 0.04020 0.04186 0.04291 0.04427 0.04917 0.05057 0.05259 0.05520 0.05575 0.05595 0.08236 0.09047 0.09145 0.09622 0.10143 0.11724 0.12115 0.12262 0.12293 0.12375 0.12550 0.12994 0.15110 0.15770 0.16001 0.16016 0.16042 0.16158 0.16954 0.17381 0.17599 0.18045 0.18940 0.21847 0.21943 0.22146 0.27964 0.28225 0.29785 0.30599 0.31861 0.33879 0.33970 0.34058 0.34121 0.34186 0.34248 0.34296 0.34312 0.34841 0.35284 0.35770 0.35805 0.35844 0.35860 0.35885 0.35943 0.35984 0.36472 0.36919 0.38582 0.39761 0.40613 0.45129 0.67541 RFO step: Lambda=-5.35787503D-07. 1 2 3 0.00199692 0.00000328 0.00000000 0.00000632 0.00000603 0.00000603 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.04851 3.38797 3.38654 3.23971 2.86585 2.86707 2.86955 2.86619 2.78422 1.92932 2.86800 2.07430 2.06691 2.06712 2.07376 2.86739 2.07408 2.06710 2.06699 2.07404 2.92217 2.09720 2.09052 2.91773 2.09215 2.09564 2.09111 2.09019 2.08784 2.04342 2.04263 1.96599 1.73765 1.82283 1.81973 2.03483 2.06152 2.06196 2.03462 2.15481 2.05699 2.06996 2.05666 1.99025 2.03716 2.09758 2.02731 1.99195 2.06259 2.10000 2.03382 2.02422 2.06508 1.98990 2.03582 2.09833 2.02385 1.98935 2.05725 2.09748 2.03906 2.02589 1.97855 1.91110 1.87151 1.91078 1.91629 1.87239 1.95221 1.89859 1.90766 1.92523 1.91589 1.86194 1.94035 1.93825 1.94104 1.88001 1.88032 1.88119 -0.54758 0.64869 -2.76661 -1.57034 1.63967 2.83594 -0.63520 0.56017 1.58436 2.77973 -2.81942 -1.62405 0.01606 3.09933 -2.21934 0.86392 2.24820 -0.95172 0.03930 -2.42827 2.47043 -0.00222 0.00022 -2.47232 2.42739 -0.03719 1.95857 -2.18540 -0.15932 -1.12429 1.01492 3.04101 -2.61274 -0.00836 0.00064 2.60503 -2.60357 0.01016 0.00068 2.61441 3.09879 -1.05341 0.97336 0.95940 3.09038 -1.16603 -1.09184 1.03914 3.06591 -1.04703 1.04596 3.14091 3.12052 -1.06968 1.02527 1.07367 -3.11653 -1.02158 -0.00026 0.00013 0.00006 -0.00010 -0.00005 0.00000 -0.00017 -0.00004 0.00010 0.00004 0.00007 0.00000 0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00008 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00004 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00001 0.00004 -0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00005 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00049 0.00040 0.00006 -0.00015 0.00017 -0.00061 -0.00017 -0.00031 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00008 0.00001 -0.00011 -0.00002 0.00006 -0.00010 0.00012 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00028 -0.00016 -0.00007 0.00006 0.00052 0.00039 -0.00043 -0.00007 0.00066 -0.00002 -0.00004 0.00026 0.00035 -0.00034 0.00020 -0.00002 -0.00016 0.00023 0.00006 0.00002 -0.00008 -0.00009 0.00050 0.00005 -0.00024 -0.00004 -0.00012 0.00020 -0.00013 0.00032 -0.00043 0.00011 -0.00018 0.00001 0.00024 0.00000 -0.00004 -0.00002 0.00001 -0.00011 -0.00009 0.00002 0.00013 0.00004 0.00038 -0.00020 -0.00008 -0.00006 0.00001 -0.00006 -0.00027 -0.00026 0.00013 0.00015 -0.00041 -0.00039 -0.00055 -0.00013 -0.00076 -0.00034 -0.00057 -0.00015 -0.00105 0.00123 -0.00100 0.00128 -0.00112 0.00116 -0.00081 -0.00053 -0.00057 -0.00083 0.00140 0.00085 0.00009 -0.00022 0.00157 0.00145 0.00156 -0.00068 -0.00080 -0.00069 0.00060 0.00029 0.00060 0.00029 0.00072 0.00076 -0.00010 -0.00006 0.00154 0.00149 0.00143 0.00165 0.00160 0.00154 0.00170 0.00166 0.00160 -0.00055 -0.00051 -0.00076 -0.00043 -0.00038 -0.00064 -0.00057 -0.00052 -0.00078 -0.00028 0.00019 -0.00008 -0.00023 -0.00024 0.00001 -0.00065 -0.00034 0.00034 0.00000 0.00006 0.00000 0.00010 0.00001 0.00001 0.00028 0.00010 0.00004 0.00007 0.00003 0.00018 0.00010 -0.00004 0.00002 -0.00012 0.00009 -0.00002 0.00008 0.00002 -0.00024 -0.00001 0.00039 -0.00011 0.00006 -0.00012 -0.00028 -0.00045 0.00058 0.00033 0.00005 0.00032 -0.00021 0.00018 -0.00005 0.00057 -0.00030 -0.00027 -0.00019 -0.00052 0.00031 0.00029 0.00002 -0.00038 0.00029 0.00021 0.00026 -0.00025 0.00031 0.00006 -0.00012 -0.00002 -0.00002 0.00001 0.00026 0.00003 0.00001 -0.00010 -0.00023 0.00016 -0.00008 0.00014 -0.00007 -0.00005 -0.00011 -0.00014 0.00011 0.00010 0.00001 -0.00008 -0.00001 0.00029 0.00013 0.00054 0.00037 0.00069 0.00052 -0.00018 0.00051 -0.00057 0.00011 -0.00058 0.00011 -0.00062 0.00268 -0.00061 0.00269 -0.00048 0.00283 -0.00102 -0.00072 -0.00031 0.00066 -0.00013 0.00043 -0.00031 -0.00080 0.00113 0.00135 0.00122 -0.00221 -0.00200 -0.00212 -0.00045 0.00077 -0.00053 0.00070 -0.00025 -0.00057 0.00011 -0.00021 0.00070 0.00066 0.00056 0.00035 0.00031 0.00021 0.00068 0.00064 0.00055 -0.00058 -0.00058 -0.00044 -0.00053 -0.00054 -0.00040 -0.00033 -0.00033 -0.00020 -0.00020 0.00067 0.00032 -0.00017 -0.00039 0.00018 -0.00125 -0.00050 0.00002 0.00004 0.00009 0.00001 0.00010 0.00002 0.00002 0.00031 0.00006 0.00007 -0.00001 0.00004 0.00007 0.00007 0.00001 -0.00008 0.00000 0.00003 -0.00002 0.00007 0.00003 -0.00023 -0.00029 0.00023 -0.00018 0.00013 0.00040 0.00011 -0.00088 0.00051 0.00099 -0.00001 0.00025 0.00002 0.00053 -0.00039 0.00077 -0.00032 -0.00043 0.00004 -0.00046 0.00033 0.00021 -0.00007 0.00012 0.00034 -0.00004 0.00023 -0.00037 0.00051 -0.00007 0.00020 -0.00045 0.00010 -0.00016 0.00027 0.00027 0.00000 -0.00013 -0.00026 0.00018 -0.00020 0.00005 -0.00005 0.00007 -0.00006 0.00024 -0.00009 0.00002 -0.00005 -0.00008 -0.00006 0.00003 -0.00013 0.00067 0.00052 0.00027 0.00012 -0.00072 0.00038 -0.00133 -0.00023 -0.00115 -0.00005 -0.00166 0.00391 -0.00161 0.00396 -0.00159 0.00398 -0.00183 -0.00125 -0.00088 -0.00018 0.00127 0.00128 -0.00023 -0.00103 0.00271 0.00280 0.00279 -0.00290 -0.00281 -0.00282 0.00014 0.00106 0.00007 0.00099 0.00047 0.00020 0.00001 -0.00027 0.00224 0.00216 0.00200 0.00200 0.00192 0.00176 0.00238 0.00230 0.00214 -0.00113 -0.00108 -0.00121 -0.00096 -0.00092 -0.00104 -0.00090 -0.00086 -0.00098 3.04831 3.38864 3.38686 3.23955 2.86546 2.86725 2.86830 2.86569 2.78424 1.92936 2.86809 2.07430 2.06702 2.06714 2.07378 2.86769 2.07414 2.06718 2.06697 2.07408 2.92224 2.09728 2.09054 2.91765 2.09215 2.09567 2.09109 2.09026 2.08787 2.04319 2.04234 1.96622 1.73747 1.82295 1.82012 2.03494 2.06064 2.06247 2.03561 2.15480 2.05724 2.06997 2.05719 1.98986 2.03794 2.09726 2.02688 1.99199 2.06213 2.10033 2.03403 2.02415 2.06520 1.99024 2.03578 2.09856 2.02348 1.98986 2.05718 2.09767 2.03861 2.02599 1.97839 1.91137 1.87178 1.91078 1.91616 1.87213 1.95238 1.89839 1.90771 1.92518 1.91596 1.86187 1.94059 1.93816 1.94106 1.87996 1.88024 1.88112 -0.54756 0.64856 -2.76594 -1.56982 1.63994 2.83606 -0.63592 0.56055 1.58303 2.77950 -2.82057 -1.62410 0.01440 3.10323 -2.22095 0.86788 2.24661 -0.94774 0.03747 -2.42952 2.46956 -0.00239 0.00148 -2.47104 2.42716 -0.03822 1.96128 -2.18260 -0.15653 -1.12719 1.01211 3.03818 -2.61260 -0.00729 0.00071 2.60602 -2.60309 0.01036 0.00069 2.61414 3.10103 -1.05126 0.97535 0.96140 3.09230 -1.16427 -1.08946 1.04144 3.06805 -1.04815 1.04488 3.13970 3.11955 -1.07060 1.02422 1.07277 -3.11738 -1.02256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000040 0.008166 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145685e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 7 8 9 10 21 7 13 14 15 16 9 17 18 19 20 11 22 23 12 24 25 26 27 28 1.6132 1.7928 1.7921 1.7144 1.5165 1.5172 1.5185 1.5167 1.4733 1.0209 1.5177 1.0977 1.0938 1.0939 1.0974 1.5174 1.0976 1.0939 1.0938 1.0975 1.5463 1.1098 1.1063 1.544 1.1071 1.109 1.1066 1.1061 1.1048 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 13 3 3 6 6 15 4 4 9 9 17 4 4 8 8 19 5 5 5 11 11 22 10 10 10 12 12 24 11 11 11 26 26 27 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 6 7 8 9 10 21 21 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 117.0794 117.034 112.6429 99.5597 104.4402 104.2626 116.5873 118.1164 118.1415 116.5754 123.4613 117.8571 118.5998 117.838 114.0332 116.7209 120.1824 116.1564 114.1303 118.1774 120.321 116.5293 115.979 118.3202 114.0128 116.6439 120.2255 115.9579 113.9816 117.8717 120.1765 116.8298 116.0749 113.3628 109.4978 107.2298 109.4795 109.7956 107.2798 111.8533 108.7811 109.3009 110.3077 109.7725 106.6811 111.1736 111.0535 111.2134 107.7164 107.7341 107.784 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 21 21 21 13 13 14 14 17 17 18 18 5 5 5 22 22 22 23 23 23 10 10 10 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 10 21 13 14 15 16 17 18 19 20 11 22 23 11 22 23 15 16 15 16 19 20 19 20 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 -31.3742 37.1669 -158.5149 -89.9738 93.9461 162.4872 -36.3943 32.0953 90.7771 159.2666 -161.5408 -93.0512 0.9201 177.5783 -127.159 49.4992 128.8124 -54.5294 2.2517 -139.1298 141.5454 -0.1271 0.0125 -141.6536 139.0795 -2.1311 112.2178 -125.2144 -9.1283 -64.417 58.1508 174.2368 -149.6992 -0.4787 0.0366 149.2571 -149.1735 0.5821 0.0389 149.7946 177.5477 -60.3561 55.7692 54.9697 177.066 -66.8087 -62.5579 59.5383 175.6637 -59.9902 59.9293 179.9608 178.7925 -61.288 58.7435 61.5167 -178.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.06816099999998 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511616 0.000000 1.663397 2.655017 0.000000 1.663642 2.660189 2.631679 0.000000 1.665623 2.668733 2.632635 2.649404 0.000000 2.651721 3.168738 1.455714 3.991579 3.202181 0.000000 2.654041 2.933645 1.455875 3.628213 3.866907 1.500723 0.000000 2.651754 3.248715 3.102865 1.455646 3.997681 4.481724 3.630191 0.000000 2.654115 2.924834 3.802116 1.455757 3.735481 5.080366 4.459649 1.500766 0.000000 2.695537 3.242946 4.012670 3.279679 1.454889 4.571356 5.165967 4.693922 3.967551 0.000000 4.001495 4.533060 5.037533 4.709253 2.447182 5.301151 6.200821 6.147100 5.481734 1.526563 0.000000 5.194553 5.508919 6.420309 5.698465 3.796959 6.737221 7.547100 7.111239 6.193894 2.516799 1.520908 0.000000 2.749939 2.907444 2.181216 4.330686 3.039537 1.081290 2.226869 4.990064 5.304373 4.226706 4.829300 6.200795 0.000000 3.550139 4.232178 2.157108 4.743336 3.843591 1.081195 2.224419 5.215979 5.946887 5.250358 5.788655 7.281346 1.833357 0.000000 3.552749 3.938788 2.155694 4.224854 4.758821 2.223005 1.081940 3.951939 5.043309 6.105041 7.131234 8.509623 3.117272 2.515529 0.000000 2.776156 2.479923 2.194474 3.776731 4.160471 2.228991 1.080198 3.662705 4.285435 5.275727 6.401454 7.630483 2.529338 3.115126 1.826350 0.000000 2.764205 3.051829 2.885494 2.189696 4.340660 4.093584 2.967142 1.080863 2.219401 5.188167 6.626722 7.667250 4.631250 4.862632 3.210419 2.855755 0.000000 3.550395 4.310858 3.774780 2.157068 4.719091 5.195695 4.344810 1.081286 2.224200 5.407064 6.804211 7.752273 5.826973 5.786239 4.456076 4.521278 1.832786 0.000000 3.552794 3.903533 4.726112 2.155455 4.342818 6.048694 5.488766 2.222872 1.081851 4.321994 5.771635 6.294686 6.275075 6.866495 6.026005 5.361577 3.107925 2.514933 0.000000 2.780596 2.458724 4.061682 2.196994 3.940207 5.144224 4.487874 2.226669 1.080037 4.055931 5.571687 6.198790 5.196091 6.118721 5.181144 4.067414 2.515092 3.112034 1.826033 0.000000 2.304820 3.564279 2.790861 2.945737 1.019545 3.393556 4.176840 4.278953 4.222694 2.033079 2.629068 4.045841 3.440597 3.777023 4.918936 4.688569 4.712131 4.809442 4.723518 4.634590 0.000000 3.049104 3.738548 4.424005 3.038396 2.096075 5.245386 5.658034 4.442916 3.589882 1.095475 2.166927 2.764474 5.066433 5.909165 6.515819 5.788166 5.134446 5.009392 3.687042 3.864157 2.403064 0.000000 2.827596 2.822477 4.317448 3.536658 2.094504 4.789619 5.242402 4.809838 3.892648 1.095745 2.151705 2.739737 4.292735 5.611984 6.254208 5.127667 5.187023 5.653176 4.309881 3.689432 2.938922 1.768002 0.000000 4.181509 4.538812 5.037967 5.215705 2.690048 4.995634 6.048310 6.600166 6.034426 2.163963 1.096843 2.145392 4.359568 5.441999 7.007655 6.226903 6.923711 7.342473 6.474378 6.006703 2.964593 3.074239 2.502829 0.000000 4.351625 5.172555 5.150148 4.909628 2.704309 5.452597 6.432443 6.357600 5.859433 2.164637 1.096795 2.145269 5.138189 5.766564 7.264124 6.800357 6.905097 6.879653 6.091401 6.129609 2.449564 2.516594 3.064040 1.765457 0.000000 5.431889 5.858112 6.729844 5.611531 4.123558 7.251648 7.937808 6.998631 6.007521 2.777873 2.168913 1.094681 6.837288 7.807556 8.855972 8.039508 7.682129 7.530543 5.923078 6.122182 4.278664 2.574807 3.102473 3.064736 2.502323 0.000000 5.298012 5.306283 6.645564 5.885095 4.115714 6.913950 7.629891 7.223505 6.182223 2.779374 2.169216 1.094705 6.271136 7.570521 8.647397 7.559991 7.701565 7.960357 6.321372 6.001652 4.595640 3.127050 2.549298 2.501434 3.064806 1.774854 0.000000 6.099707 6.443643 7.193979 6.680871 4.599622 7.376255 8.321750 8.113191 7.255410 3.467839 2.159571 1.094503 6.800026 7.816103 9.272271 8.457894 8.655015 8.733748 7.359453 7.274882 4.722454 3.766806 3.743020 2.471723 2.470288 1.772059 1.771891 0.000000 1.2257982 0.5370766 0.4200642 -9.93461 -9.93382 -9.93369 -9.92963 -9.92008 -9.88943 -9.87902 -6.44484 -4.66065 -4.65981 -4.65959 -0.95991 -0.92075 -0.88438 -0.83525 -0.71311 -0.67583 -0.61237 -0.60242 -0.57482 -0.56683 -0.53472 -0.51586 -0.48792 -0.48332 -0.45094 -0.43791 -0.42387 -0.41079 -0.37151 -0.35586 -0.35067 -0.34354 -0.34236 -0.33889 -0.33617 -0.31429 -0.31074 -0.30097 -0.29724 -0.28874 -0.24848 -0.24004 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.46367 -18.70490 -14.00695 -14.00263 -13.98866 -9.93461 -9.93382 -9.93369 -9.92963 -9.92008 -9.88943 -9.87902 -6.44484 -4.66065 -4.65981 -4.65959 -0.95991 -0.92075 -0.88438 -0.83525 -0.71311 -0.67583 -0.61237 -0.60242 -0.57482 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2.237493 5.105554 5.557267 4.212498 4.260747 5.430299 0.000000 3.692202 4.318960 2.201660 4.933596 4.194183 1.093763 2.273500 5.706062 6.301890 5.019106 4.851592 6.201448 1.860026 0.000000 3.723082 4.407267 2.203485 4.111577 4.965321 2.275114 1.093873 4.264336 5.390086 6.167474 6.596096 8.025588 3.165898 2.619810 0.000000 2.944978 2.984526 2.253551 3.608140 4.512372 2.235041 1.097388 3.519240 4.557311 5.483460 6.104813 7.370406 2.501411 3.161587 1.858083 0.000000 2.949051 2.978952 3.626644 2.256498 4.510728 4.564859 3.532646 1.097556 2.236216 5.485582 6.705663 7.855273 4.721173 5.556570 4.055382 2.922799 0.000000 3.723164 4.401183 4.120674 2.203239 4.962467 5.390087 4.258627 1.093863 2.273760 6.173865 7.429738 8.699366 5.849740 6.192141 4.415901 4.033846 1.858003 0.000000 3.690859 4.322213 4.932676 2.201231 4.179159 6.299595 5.699008 2.273170 1.093802 5.028768 6.507039 7.525159 6.521881 7.119916 6.185026 5.544269 3.162270 2.617827 0.000000 2.901702 2.859987 4.485317 2.249768 3.664011 5.561021 5.113129 2.238355 1.097534 4.211874 5.705445 6.584844 5.491972 6.525758 5.859153 4.727055 2.504931 3.165971 1.859118 0.000000 2.370055 3.691478 2.958936 2.990705 1.020950 3.967466 4.464616 4.495507 4.004673 2.157123 2.889933 4.300815 4.232014 4.311927 5.082730 4.987825 5.011875 5.116030 4.356622 4.261017 0.000000 3.555875 3.953956 4.862539 4.361538 2.119877 5.535497 6.193039 5.640671 4.626879 1.109791 2.183429 2.762760 5.301659 6.035615 7.052731 6.394851 5.992013 6.500578 4.929847 4.318927 2.519663 0.000000 2.778484 2.531831 4.171169 4.077209 2.088090 4.543173 5.219876 5.108714 4.365336 1.106257 2.184872 2.826806 4.041954 5.224547 6.220735 5.222716 5.135643 6.114834 5.024411 3.832668 3.007908 1.784600 0.000000 3.696166 3.881134 4.052934 5.319346 2.776873 3.834242 5.099602 6.527663 6.169950 2.172385 1.107119 2.190013 3.378580 4.015881 5.970111 5.484187 6.533756 7.399480 6.850090 5.923266 3.229154 3.090263 2.502520 0.000000 4.260063 4.906055 4.675436 5.490753 2.750987 4.885021 6.010931 6.908188 6.333018 2.180505 1.108966 2.184531 4.748950 4.926992 6.742108 6.544182 7.186094 7.669450 6.759359 6.241142 2.706304 2.557266 3.095862 1.777740 0.000000 5.615688 5.695097 6.595462 6.784453 4.188637 6.780828 7.833247 8.050238 7.128700 2.826657 2.200600 1.106567 6.326748 7.045802 8.728752 8.090083 8.247420 8.955497 7.488366 6.695051 4.496950 2.572646 3.208030 3.115176 2.550232 0.000000 5.204632 4.841245 6.172527 6.652654 4.210732 6.067473 7.159153 7.731792 6.990860 2.824133 2.198715 1.106081 5.372680 6.441092 8.149130 7.260298 7.689859 8.731654 7.578205 6.405475 4.835860 3.109118 2.641248 2.553850 3.110389 1.786846 0.000000 5.963561 5.973492 6.552122 7.425125 4.712147 6.352364 7.636670 8.679726 8.019273 3.524831 2.199795 1.104838 5.819902 6.428949 8.505526 7.970573 8.742069 9.589225 8.540211 7.621494 5.025617 3.786616 3.834196 2.539443 2.530831 1.786044 1.786219 0.000000 1.1094386 0.5194660 0.3997789 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= 157 157 158 158 158 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5886 NPrTT= 28740 LenC2= 5500 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.726806318667 -855.634788681664 0.092017637003 -855.986027273907 -0.351238592243 -856.082771212495 -0.096743938587 -856.144298136377 -0.061526923882 -856.146991121712 -0.002692985335 -856.147499101744 -0.000507980033 -856.147510285463 -0.000011183719 -856.147511871123 -0.000001585660 -856.147448218245 0.000063652878 -856.147447843862 0.000000374384 -856.147448482990 -0.000000639129 -856.147448509422 -0.000000026432 -856.147448516102 -0.000000006681 -856.147448516378 -0.000000000275 -856.147448516402 -0.000000000024 -856.147448516419 -0.000000000017 -856.147448516 17 8.542465499399e+02 -3.806264826124e+03 1.198633349234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99278727e-02 6.65811764e-02 6.61144552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031777664 -0.012322236 0.033247071 0.003570245 0.004433118 -0.097999175 0.012428544 -0.004177195 0.044768048 -0.006761085 0.022173776 0.036547276 -0.022837355 -0.017086634 0.016961068 0.002739551 -0.025910549 -0.003246497 0.026886487 -0.011705177 -0.006869812 0.022634124 0.017395789 0.003204864 0.003193861 0.030949339 -0.009344932 -0.007946119 -0.002932314 -0.007283318 -0.000920367 0.000554763 -0.002540965 -0.005024101 0.000686257 0.000695590 -0.005856091 -0.003312328 -0.008284830 -0.001279561 -0.006489006 0.006842685 0.007916860 0.000927238 0.004603092 -0.002291279 0.003237454 -0.011062552 0.008214568 -0.004545642 -0.005768115 0.004995445 0.001523298 0.007835268 -0.005414327 0.006943935 0.002934787 -0.001121292 -0.004728533 -0.010609841 0.005793131 -0.006466060 0.005819930 -0.004972152 0.011323688 0.003542996 0.001734169 0.000450166 -0.006431933 0.004198290 -0.005202358 -0.001717233 0.001259957 -0.002238144 0.008112952 -0.001947227 0.007030955 0.002354139 -0.000625931 0.001671819 -0.006883807 -0.006790680 -0.002185420 0.000573244 0.097999175 0.016238162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.192168163280 -856.192236133528 -0.000067970248 -856.192230352561 0.000005780967 -856.192237079152 -0.000006726591 -856.192273318685 -0.000036239533 -856.192273481096 -0.000000162411 -856.192273551175 -0.000000070079 -856.192273658595 -0.000000107420 -856.192273691791 -0.000000033196 -856.192273692527 -0.000000000736 -856.192273692562 -0.000000000035 -856.192273692571 -0.000000000010 -856.192273693 12 8.526408937364e+02 -3.736970873717e+03 1.165230523875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.469543 -18.721580 -14.014320 -14.013904 -13.999429 -9.938575 -9.938104 -9.937121 -9.936524 -9.925353 -9.891141 -9.883021 -6.441008 -4.657506 -4.656896 -4.656427 -0.905487 -0.878751 -0.853820 -0.812254 -0.700307 -0.655507 -0.597558 -0.590666 -0.564901 -0.560245 -0.530163 -0.515361 -0.473131 -0.468004 -0.442233 -0.425306 -0.416304 -0.403200 -0.367409 -0.355052 -0.343321 -0.340297 -0.333909 -0.329755 -0.319895 -0.318477 -0.304196 -0.301442 -0.291447 -0.284461 -0.242693 -0.235070 -0.208840 -0.202022 -0.196003 -0.009311 0.032740 0.038582 0.045425 0.047629 0.065032 0.085641 0.086224 0.094447 0.104690 0.107943 0.120015 0.124363 0.129052 0.130865 0.138441 0.153870 0.167230 0.178442 0.179805 0.189865 0.194341 0.200239 0.206560 0.214700 0.221027 0.223155 0.233671 0.254244 0.255911 0.272658 0.274476 0.280520 0.285152 0.290141 0.298400 0.303272 0.316148 0.323230 0.339098 0.350548 0.356577 0.362633 0.370406 0.390286 0.400231 0.406978 0.419586 0.444067 0.464583 0.492471 0.506597 0.517401 0.531837 0.562101 0.611455 0.626045 0.636843 0.651477 0.742958 0.777190 0.779687 0.789061 0.802553 0.831047 0.849407 0.868991 0.892794 0.902283 0.912776 0.929582 0.943787 0.989223 1.004988 1.011804 1.016895 1.036972 1.052981 1.085386 1.087271 1.116344 1.122236 1.146104 1.178074 1.204347 1.217780 1.223402 1.252890 1.303697 1.333788 1.351834 1.429933 1.660640 4.729111 4.753029 4.806942 6.309813 22.435745 22.453811 22.499347 22.583833 22.589476 22.609554 22.657103 31.472434 31.482340 31.495889 41.537658 166.683710 106.132948 29.119592 22.046999 22.046993 22.047328 15.957769 15.957803 15.957552 15.957583 15.959871 15.958570 15.957906 15.605966 14.669416 14.671903 14.674310 1.924772 1.750864 2.361442 2.094604 1.479866 1.803256 1.571004 1.784173 1.372037 1.407214 1.329795 1.685791 1.298061 1.178311 1.073757 1.219407 1.347249 1.017182 1.131940 1.972342 1.059191 1.082688 1.271120 1.388591 1.611546 1.498417 1.457244 1.283522 1.558272 1.093131 1.882829 1.979540 1.964833 1.684433 1.979514 2.848998 2.011699 1.885479 2.278100 1.347741 1.607747 1.300302 1.463230 1.214699 1.708314 1.268765 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74223 1.22734 0.95391 1.02711 1.02084 0.30483 1.82943 1.83012 1.83092 0.16584 0.16581 0.16463 0.55755 0.56431 0.58173 0.29256 0.34441 0.18521 1.13270 0.85909 0.95930 1.01230 1.18717 1.18624 0.94022 0.49694 0.50827 0.35808 1.15991 0.83022 0.86860 0.91538 0.92012 0.87237 1.09161 0.19468 0.12392 0.42234 1.15991 0.83022 0.86899 0.91574 0.90974 0.88230 1.09139 0.17788 0.13799 0.42309 1.15911 0.83136 0.79608 0.80946 0.92305 1.23670 0.95896 0.19617 0.56910 0.25531 1.17432 0.81433 0.75209 0.59984 0.88713 0.81774 0.92835 0.12108 0.11664 0.18493 1.17432 0.81433 0.75291 0.59866 0.84767 0.86058 0.92467 0.07914 0.15512 0.18000 1.17432 0.81434 0.75286 0.59877 0.83946 0.86781 0.92558 0.08565 0.14837 0.18187 1.17432 0.81433 0.75228 0.59977 0.88631 0.81627 0.93050 0.13246 0.10158 0.18510 1.17435 0.81430 0.73278 0.61488 0.78695 0.90869 0.92310 0.01711 0.12928 0.19517 1.17433 0.81428 0.72894 0.59148 0.86488 0.87969 0.90443 0.06771 0.13857 0.16617 1.17425 0.81441 0.72478 0.68279 0.87656 0.91748 0.90869 0.14885 0.22236 0.20762 0.50850 0.23170 0.51408 0.23848 0.51381 0.23874 0.51018 0.24079 0.51003 0.24056 0.51385 0.23898 0.51408 0.23892 0.50863 0.23119 0.48850 0.17866 0.51455 0.28250 0.50907 0.24329 0.51278 0.27762 0.51378 0.29817 0.51041 0.28227 0.51011 0.27353 0.51080 0.27001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O N N N C C C C C C C H H H H H H H H H H H H H H H H 1.211218 -0.640317 -0.399145 -0.397259 -0.735297 -0.396447 -0.387406 -0.389011 -0.392932 -0.296598 -0.330462 -0.677786 0.259808 0.247434 0.247449 0.249027 0.249415 0.247170 0.247001 0.260182 0.332837 0.202944 0.247631 0.209609 0.188050 0.207328 0.216358 0.219198 0.00000 4.35194902e-02 -6.58174827e-02 4.19208207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1106 -0.1673 1.0655 1.0842 -70.6348 -72.8035 -89.0043 0.2721 -3.5932 0.7024 6.8461 4.6774 -11.5234 0.2721 -3.5932 0.7024 31.0840 -16.5127 2.9022 14.4216 -4.6262 -3.8674 -6.3594 -8.7605 -1.1143 -1.0552 -2427.9317 -1099.4809 -308.7454 -149.6955 -28.1008 -141.9628 -6.2904 -36.7560 -1.7736 -590.9186 -468.3891 -249.0692 1.4102 7.7798 -55.5072 0 -856.1922737 6.828E-9 8.648E-5 5.0898909,3.4775003,-8.5673912,0.2023122,-2.671491,0.5222415 C01 [X(C7H16N3O1P1)] 0.0435195 -0.0658175 0.4192082 @ -0.000215608 0.000113396 -0.000292741 0.000061467 -0.000003285 0.000256097 0.000002097 -0.000223306 0.000138958 0.000170419 0.000168279 -0.000171307 0.000215343 -0.000249166 -0.000015699 0.000013761 0.000144793 -0.000121344 0.000040151 -0.000059549 -0.000080321 -0.000151968 -0.000050124 0.000150376 -0.000039282 -0.000046198 0.000058758 -0.000015683 0.000036476 -0.000022904 -0.000019974 0.000000120 -0.000038598 0.000020602 0.000008280 0.000023100 -0.000051532 -0.000055672 0.000012165 -0.000025476 -0.000023663 0.000029670 0.000008148 0.000022776 0.000017465 0.000004433 0.000050422 0.000005558 0.000028013 -0.000018907 -0.000010757 0.000046785 -0.000043324 0.000005580 0.000009542 0.000012121 0.000027211 0.000001295 0.000009064 -0.000005544 -0.000025181 0.000122665 0.000049538 -0.000019419 0.000029071 -0.000001056 -0.000030975 0.000023128 -0.000010563 0.000008295 0.000005471 0.000009267 -0.000008877 -0.000006231 0.000020357 -0.000015469 0.000010727 0.000002728 -0.000000817 0.000021308 -0.000028287 -0.000010090 0.000001327 -0.000007705 173.06816099999998 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000145658 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.06816099999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17617.inp" -scrdir="/scratch/" chk=000145658-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145658 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 31 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 1 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 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| 0.000403 0.000126 0.093040 0.032456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.9072054926 160 364 160 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.06816099999998 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613202 0.000000 1.792835 2.906868 0.000000 1.792079 2.905509 2.737330 0.000000 1.714382 2.769656 2.772416 2.768481 0.000000 2.819203 3.294568 1.516540 4.134103 3.648312 0.000000 2.842506 3.361892 1.517186 3.575191 4.171392 1.517680 0.000000 2.843303 3.356718 3.585597 1.518502 4.166888 4.804679 3.841504 0.000000 2.818510 3.296506 4.137053 1.516722 3.634566 5.407791 4.802971 1.517356 0.000000 2.809850 3.158576 3.993354 4.001760 1.473345 4.503709 5.265486 5.270148 4.509563 0.000000 3.845528 4.155303 4.511971 5.256174 2.523659 4.618080 5.735425 6.560463 5.965051 1.546345 0.000000 5.150595 5.132352 5.975564 6.537386 3.882624 5.961384 7.111483 7.768010 7.021037 2.559794 1.543995 0.000000 2.901747 2.853683 2.249329 4.479852 3.683372 1.097671 2.237493 5.105553 5.557266 4.212498 4.260746 5.430299 0.000000 3.692202 4.318960 2.201659 4.933596 4.194183 1.093763 2.273499 5.706062 6.301889 5.019106 4.851592 6.201448 1.860026 0.000000 3.723082 4.407266 2.203485 4.111577 4.965321 2.275114 1.093873 4.264336 5.390086 6.167474 6.596095 8.025587 3.165898 2.619810 0.000000 2.944978 2.984525 2.253552 3.608139 4.512371 2.235041 1.097388 3.519239 4.557310 5.483460 6.104813 7.370405 2.501411 3.161587 1.858083 0.000000 2.949050 2.978951 3.626644 2.256498 4.510727 4.564859 3.532646 1.097556 2.236216 5.485582 6.705662 7.855272 4.721172 5.556569 4.055382 2.922798 0.000000 3.723163 4.401183 4.120673 2.203239 4.962466 5.390087 4.258626 1.093862 2.273760 6.173865 7.429737 8.699365 5.849739 6.192140 4.415900 4.033845 1.858003 0.000000 3.690859 4.322213 4.932677 2.201231 4.179159 6.299596 5.699008 2.273170 1.093802 5.028768 6.507039 7.525160 6.521881 7.119916 6.185026 5.544269 3.162270 2.617827 0.000000 2.901702 2.859987 4.485317 2.249768 3.664012 5.561021 5.113128 2.238354 1.097534 4.211875 5.705445 6.584844 5.491971 6.525757 5.859152 4.727055 2.504931 3.165971 1.859118 0.000000 2.370054 3.691478 2.958936 2.990705 1.020949 3.967466 4.464616 4.495507 4.004672 2.157123 2.889932 4.300815 4.232014 4.311927 5.082730 4.987825 5.011874 5.116029 4.356622 4.261017 0.000000 3.555875 3.953956 4.862538 4.361538 2.119877 5.535496 6.193038 5.640671 4.626878 1.109790 2.183429 2.762760 5.301658 6.035615 7.052730 6.394851 5.992012 6.500578 4.929847 4.318927 2.519662 0.000000 2.778485 2.531832 4.171170 4.077210 2.088089 4.543174 5.219875 5.108714 4.365336 1.106257 2.184872 2.826806 4.041954 5.224547 6.220735 5.222716 5.135643 6.114834 5.024412 3.832668 3.007908 1.784600 0.000000 3.696167 3.881134 4.052934 5.319346 2.776873 3.834242 5.099602 6.527664 6.169950 2.172386 1.107120 2.190013 3.378580 4.015881 5.970111 5.484187 6.533756 7.399480 6.850091 5.923267 3.229154 3.090263 2.502521 0.000000 4.260063 4.906055 4.675435 5.490753 2.750987 4.885021 6.010931 6.908188 6.333017 2.180504 1.108965 2.184531 4.748950 4.926992 6.742107 6.544182 7.186093 7.669450 6.759359 6.241142 2.706304 2.557266 3.095861 1.777740 0.000000 5.615688 5.695097 6.595462 6.784453 4.188637 6.780828 7.833247 8.050239 7.128700 2.826657 2.200600 1.106568 6.326749 7.045802 8.728752 8.090083 8.247420 8.955497 7.488366 6.695052 4.496950 2.572646 3.208030 3.115177 2.550233 0.000000 5.204632 4.841246 6.172527 6.652654 4.210732 6.067473 7.159152 7.731792 6.990859 2.824133 2.198715 1.106081 5.372680 6.441093 8.149130 7.260298 7.689858 8.731654 7.578205 6.405476 4.835860 3.109118 2.641247 2.553850 3.110390 1.786846 0.000000 5.963561 5.973493 6.552121 7.425125 4.712146 6.352364 7.636669 8.679726 8.019273 3.524831 2.199795 1.104838 5.819901 6.428949 8.505525 7.970572 8.742069 9.589224 8.540211 7.621494 5.025617 3.786617 3.834196 2.539442 2.530831 1.786045 1.786220 0.000000 C7H16N3OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.06816099999998 AuxInfo=1/0/N:12,11,10,6,7,8,9,5,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:28P4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1094387 0.5194660 0.3997789 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= 5886 NPrTT= 28740 LenC2= 5500 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.777010678843 -855.453492854466 0.323517824378 -855.915839088684 -0.462346234219 -856.135839014985 -0.219999926300 -856.182908855772 -0.047069840788 -856.190557837569 -0.007648981797 -856.191830135873 -0.001272298304 -856.191918822393 -0.000088686520 -856.191934737240 -0.000015914847 -856.191940072207 -0.000005334968 -856.192154095642 -0.000214023435 -856.192154292336 -0.000000196693 -856.192154259126 0.000000033210 -856.192154486833 -0.000000227707 -856.192154500882 -0.000000014049 -856.192154501020 -0.000000000138 -856.192154501056 -0.000000000036 -856.192154501081 -0.000000000025 -856.192154501 18 8.526414595107e+02 -3.736971943867e+03 1.165231124362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048460. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.39D-15 1.15D-09 XBig12= 1.36D+02 3.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.39D-15 1.15D-09 XBig12= 5.60D+01 1.68D+00. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 1.42D-01 6.27D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 6.41D-05 9.03D-04. 45 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 5.00D-09 6.03D-06. 4 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 1.02D-13 5.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.668 -0.507 125.622 -0.134 -0.102 94.627 205.371 2.907 194.964 -2.452 -0.274 196.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.599S 2017-07-21T14:52:09.000+02:00 -76.46952 -18.72152 -14.01432 -14.01389 -13.99942 -9.93858 -9.93810 -9.93712 -9.93652 -9.92535 -9.89114 -9.88302 -6.44099 -4.65749 -4.65688 -4.65641 -0.90548 -0.87875 -0.85381 -0.81225 -0.70031 -0.65550 -0.59756 -0.59066 -0.56490 -0.56024 -0.53016 -0.51536 -0.47313 -0.46800 -0.44223 -0.42530 -0.41630 -0.40320 -0.36741 -0.35504 -0.34332 -0.34030 -0.33391 -0.32975 -0.31989 -0.31847 -0.30419 -0.30145 -0.29144 -0.28446 -0.24267 -0.23505 -0.20882 -0.20202 -0.19599 -0.00930 0.03275 0.03863 0.04545 0.04766 0.06504 0.08565 0.08622 0.09443 0.10469 0.10792 0.12002 0.12436 0.12906 0.13087 0.13842 0.15388 0.16723 0.17847 0.17980 0.18986 0.19435 0.20027 0.20652 0.21471 0.22104 0.22316 0.23367 0.25425 0.25592 0.27268 0.27448 0.28052 0.28516 0.29015 0.29838 0.30328 0.31618 0.32323 0.33909 0.35053 0.35663 0.36261 0.37041 0.39034 0.40018 0.40701 0.41958 0.44410 0.46457 0.49250 0.50663 0.51741 0.53186 0.56216 0.61145 0.62609 0.63688 0.65150 0.74298 0.77725 0.77971 0.78905 0.80255 0.83105 0.84946 0.86902 0.89281 0.90229 0.91279 0.92958 0.94379 0.98922 1.00500 1.01181 1.01690 1.03699 1.05298 1.08539 1.08727 1.11634 1.12224 1.14613 1.17806 1.20434 1.21777 1.22339 1.25290 1.30370 1.33377 1.35187 1.42993 1.66070 4.72914 4.75305 4.80695 6.30983 22.43575 22.45381 22.49934 22.58383 22.58948 22.60955 22.65710 31.47244 31.48235 31.49590 41.53771 166.68373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O N N N C C C C C C C H H H H H H H H H H H H H H H H 1.212026 -0.640540 -0.399328 -0.397331 -0.735452 -0.396424 -0.387335 -0.388888 -0.393028 -0.296624 -0.330633 -0.677753 0.259743 0.247462 0.247370 0.249082 0.249345 0.247165 0.247040 0.260135 0.332844 0.202977 0.247564 0.209647 0.188059 0.207328 0.216348 0.219200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O N N N C C C C C C C 1.212026 -0.640540 -0.399328 -0.397331 -0.402608 0.110780 0.109117 0.107622 0.114148 0.153918 0.067072 -0.034877 0.00000 3.52700772e-02 7.39127914e-02 -4.18631787e-01 1.42667759e+02 -5.07015511e-01 1.25622362e+02 -1.34176649e-01 -1.01803345e-01 9.46268847e+01 -21.5611 -16.8051 -10.6198 0.0009 0.0011 0.0018 6.2079 32.6942 44.9502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5148 32.4113 44.6583 56.6579 69.9135 116.1391 122.9590 137.2407 178.6194 203.5811 220.5713 249.6277 281.0057 288.6272 336.1433 384.2997 422.1702 434.8092 484.0380 551.2264 611.0028 742.4464 792.2599 793.0491 804.6978 806.4315 811.9853 877.9307 882.9375 885.6348 895.8080 988.4995 992.5307 996.8372 1044.5582 1065.8744 1074.5882 1106.3499 1109.7198 1114.1142 1114.4823 1119.7603 1120.4297 1134.2574 1148.0982 1152.3468 1233.0428 1234.6273 1239.9422 1288.0632 1303.5083 1359.0887 1387.3783 1404.9218 1443.8105 1445.7324 1458.9988 1461.9617 1464.8945 1472.9051 1477.8112 1486.2367 2964.3323 2976.0821 2978.1608 3024.4840 3049.8194 3071.1057 3072.2585 3073.4318 3076.9504 3078.6580 3079.1276 3180.4626 3181.3505 3197.4551 3198.4337 3569.2275 3.1306 3.0609 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