Gaussian 09 GINC-KIMIK2081 CBGUSER 000156455 EM64L-G09RevD.01 31-Aug-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 153.03216099999997 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8280.inp" -scrdir="/scratch/" chk=000156455.chk nprocshared=4 mem=3GB #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 000156455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 9 10 6 12 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 1.6274 1.6274 1.508 1.6575 1.4177 1.4176 1.4544 1.0195 1.5231 1.5237 1.0967 1.0953 1.0958 1.0958 1.0946 1.0955 1.0959 1.0929 1.0928 1.0923 1.0931 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 1 1 1 1 1 1 2 3 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 10 10 10 3 4 5 4 5 5 9 10 6 12 12 7 8 11 8 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 102.4359 111.2862 107.8641 111.8109 106.0554 116.3419 120.452 118.8112 118.9172 117.166 109.7588 110.3411 110.543 109.234 111.2446 107.0759 108.2983 110.7683 111.5217 110.9545 107.8509 107.6453 107.9431 111.4848 110.5857 111.5472 107.3928 107.9734 107.674 108.5278 110.2803 110.5082 108.7937 108.7727 109.9115 109.6013 110.6942 108.6863 109.7498 109.0312 109.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 12 12 12 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 6 12 6 12 6 12 19 20 21 22 23 24 7 8 11 7 8 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 51.6259 171.2458 -60.0054 67.0251 -52.2277 -179.9989 174.1775 -49.9663 65.0182 -159.1256 -60.0059 75.8503 176.3339 57.2515 -64.4747 68.6603 -52.5353 -172.2718 -148.2984 88.2235 -30.845 72.8793 -50.5988 -169.6672 178.0634 -61.8066 58.5666 -58.8667 61.2634 -178.3635 59.2854 179.4154 -60.2115 -60.0486 -179.4541 60.7455 176.9973 57.5918 -62.2087 59.5852 -59.8203 -179.6208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4104 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.14D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00210 0.00346 0.00460 0.00484 0.01466 0.02105 0.02527 0.02940 0.04026 0.04900 0.05603 0.05613 0.05648 0.05697 0.06201 0.09751 0.10212 0.10311 0.10740 0.10798 0.11872 0.13232 0.13626 0.14290 0.15816 0.15894 0.15959 0.15995 0.16003 0.16007 0.16022 0.16041 0.16157 0.16246 0.16437 0.16911 0.17645 0.17922 0.18132 0.21713 0.22441 0.25290 0.30037 0.30673 0.34003 0.34136 0.34153 0.34168 0.34196 0.34229 0.34272 0.34346 0.34477 0.34486 0.34529 0.34535 0.34613 0.35957 0.37567 0.39644 0.43042 0.43967 0.44459 0.46374 0.67396 RFO step: Lambda=-2.14413006D-08. 1 2 3 0.00158365 0.00000248 0.00000000 0.00000235 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.27809 3.29183 3.00651 3.25828 2.79920 2.80039 2.81731 1.93767 2.91274 2.92591 2.08966 2.08758 2.09337 2.08522 2.08775 2.08965 2.09114 2.07995 2.08941 2.08653 2.08776 2.08669 2.08040 1.88589 1.94069 1.76969 1.97264 1.72512 2.14260 2.07525 2.05119 2.14306 2.00607 2.01883 1.88824 1.96050 1.84952 1.95661 1.89921 1.90590 1.92531 1.93439 1.93415 1.87700 1.89742 1.89411 1.93365 1.93145 1.93207 1.89448 1.88361 1.88705 1.82878 1.94165 1.92726 1.92882 1.92427 1.91195 1.93310 1.91788 1.84090 1.91695 1.93157 1.92232 0.68458 2.85895 -1.11893 1.75751 -0.39764 -2.69080 2.89108 -0.77049 0.96134 -2.70023 -1.21693 1.40468 2.93365 0.84909 -1.27777 0.54639 -1.57471 2.63693 -2.80717 1.30703 -0.77279 0.85787 -1.31112 2.89225 3.11013 -1.09618 1.00791 -1.00174 1.07514 -3.10396 1.10820 -3.09811 -0.99403 -0.96288 -3.06514 1.12615 -3.09349 1.08743 -1.00446 1.08362 -1.01864 -3.11053 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00011 0.00023 -0.00003 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00016 -0.00010 -0.00004 -0.00010 0.00001 0.00011 0.00014 0.00002 -0.00011 -0.00015 -0.00001 -0.00002 0.00007 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00013 -0.00006 -0.00011 0.00005 -0.00002 0.00062 0.00053 0.00058 0.00017 0.00026 0.00017 0.00029 -0.00027 0.00014 -0.00043 0.00019 -0.00037 0.00051 0.00054 0.00051 0.00339 0.00343 0.00342 -0.00019 -0.00019 -0.00022 0.00042 0.00042 0.00038 0.00001 0.00003 0.00001 0.00007 0.00008 0.00007 0.00001 0.00003 0.00001 0.00026 0.00030 0.00031 0.00026 0.00030 0.00030 0.00032 0.00036 0.00037 0.00000 -0.00001 -0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 -0.00007 -0.00007 -0.00011 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00005 0.00006 0.00004 0.00001 0.00000 0.00004 0.00006 -0.00007 0.00000 -0.00004 0.00001 -0.00004 -0.00003 -0.00002 0.00075 0.00071 0.00070 0.00029 -0.00025 0.00030 -0.00024 0.00032 -0.00023 0.00099 0.00100 0.00099 -0.00015 -0.00022 -0.00022 -0.00073 -0.00075 -0.00069 -0.00019 -0.00021 -0.00015 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 0.00014 0.00014 0.00015 0.00012 0.00011 0.00013 0.00008 0.00008 0.00009 -0.00005 -0.00004 0.00006 0.00018 -0.00001 -0.00007 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00016 -0.00006 -0.00009 -0.00012 0.00001 0.00013 0.00011 -0.00003 -0.00018 -0.00022 -0.00012 -0.00001 0.00007 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00000 -0.00001 0.00002 0.00006 0.00019 -0.00013 -0.00012 0.00001 -0.00001 0.00058 0.00050 0.00056 0.00092 0.00097 0.00087 0.00058 -0.00052 0.00044 -0.00067 0.00051 -0.00060 0.00150 0.00154 0.00150 0.00323 0.00321 0.00320 -0.00091 -0.00094 -0.00091 0.00023 0.00020 0.00023 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 -0.00005 -0.00004 -0.00004 0.00040 0.00044 0.00046 0.00038 0.00041 0.00043 0.00040 0.00044 0.00046 3.27803 3.29179 3.00657 3.25845 2.79919 2.80033 2.81729 1.93771 2.91276 2.92592 2.08966 2.08758 2.09336 2.08522 2.08776 2.08965 2.09113 2.07995 2.08940 2.08653 2.08773 2.08670 2.08040 1.88604 1.94063 1.76960 1.97252 1.72512 2.14273 2.07536 2.05116 2.14288 2.00585 2.01871 1.88823 1.96057 1.84951 1.95660 1.89922 1.90585 1.92531 1.93439 1.93417 1.87700 1.89740 1.89410 1.93369 1.93141 1.93211 1.89446 1.88362 1.88703 1.82875 1.94161 1.92731 1.92882 1.92426 1.91197 1.93316 1.91807 1.84077 1.91683 1.93159 1.92231 0.68516 2.85945 -1.11837 1.75843 -0.39667 -2.68993 2.89167 -0.77101 0.96178 -2.70090 -1.21642 1.40408 2.93515 0.85063 -1.27627 0.54963 -1.57149 2.64013 -2.80808 1.30609 -0.77370 0.85810 -1.31091 2.89248 3.11007 -1.09623 1.00785 -1.00173 1.07516 -3.10395 1.10815 -3.09815 -0.99407 -0.96248 -3.06470 1.12661 -3.09312 1.08784 -1.00403 1.08402 -1.01820 -3.11007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.007631 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.217933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 9 10 6 12 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 1.7347 1.742 1.591 1.7242 1.4813 1.4819 1.4909 1.0254 1.5414 1.5483 1.1058 1.1047 1.1078 1.1034 1.1048 1.1058 1.1066 1.1007 1.1057 1.1041 1.1048 1.1042 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 1 1 1 1 1 1 2 3 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 10 10 10 3 4 5 4 5 5 9 10 6 12 12 7 8 11 8 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 108.0533 111.1932 101.3956 113.024 98.8419 122.7618 118.9029 117.5247 122.7884 114.9393 115.6703 108.1883 112.3283 105.9695 112.1054 108.8166 109.1999 110.3124 110.8324 110.8187 107.5439 108.7139 108.5247 110.7902 110.6638 110.6994 108.5458 107.923 108.1197 104.7815 111.2482 110.4236 110.513 110.2527 109.5468 110.7586 109.8863 105.4757 109.8329 110.671 110.1406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 12 12 12 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 6 12 6 12 6 12 19 20 21 22 23 24 7 8 11 7 8 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 39.2233 163.8057 -64.1099 100.698 -22.783 -154.1717 165.647 -44.1458 55.0808 -154.7119 -69.725 80.4823 168.0855 48.6495 -73.2109 31.3061 -90.2241 151.085 -160.8389 74.8872 -44.2777 49.1525 -75.1215 165.7137 178.1972 -62.8063 57.7487 -57.3956 61.6009 -177.8441 63.495 -177.5085 -56.9535 -55.169 -175.6198 64.5236 -177.2442 62.3051 -57.5516 62.0869 -58.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 153.03216099999997 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627365 0.000000 1.627356 2.537167 0.000000 1.507956 2.589204 2.597257 0.000000 1.657504 2.655282 2.624425 2.690611 0.000000 2.682129 4.015278 3.207104 3.302570 1.454373 0.000000 3.927885 5.005608 4.212363 4.778260 2.444423 1.523140 0.000000 3.435036 4.785816 4.299514 3.436174 2.447883 1.523704 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2.145641 3.239597 4.456432 2.792706 3.964931 4.248215 5.287064 1.105668 4.524694 4.108097 2.853994 5.268258 4.494101 3.682916 5.482124 6.144722 5.548614 1.812968 0.000000 3.128272 2.134191 2.957389 4.392830 3.842492 5.004692 5.637995 6.217406 1.104143 3.748831 4.850279 4.167237 6.578475 6.052491 5.120184 6.129686 7.066944 6.652553 1.808854 1.805145 0.000000 2.810852 3.984870 2.139431 2.550962 4.170245 4.513861 5.950371 4.802932 4.781293 1.104796 3.956326 5.027768 6.469404 6.629952 6.111924 4.051712 5.360705 5.623786 5.705229 5.156868 4.477676 0.000000 3.250574 3.743922 2.128050 3.615678 4.637600 5.237108 6.448657 5.962777 4.052837 1.104231 4.611514 5.449880 7.075538 7.168574 6.297316 5.424488 6.577283 6.758307 4.921516 4.567188 3.381959 1.807679 0.000000 3.611274 4.696303 2.068488 4.013982 4.534390 4.593334 5.777025 5.234023 4.987905 1.100900 3.703527 5.515718 6.152945 6.668522 5.716664 4.775083 5.577907 6.212186 6.018750 5.137723 4.446444 1.814178 1.807889 0.000000 1.3562981 0.7758377 0.6697806 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4087 LenP2D= 13450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.29D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -819.412769867487 -819.309496086702 0.103273780785 -819.660796109579 -0.351300022877 -819.774669306617 -0.113873197038 -819.861061388777 -0.086392082160 -819.866046182697 -0.004984793920 -819.866739421931 -0.000693239234 -819.866802348004 -0.000062926074 -819.866803551684 -0.000001203680 -819.866830195885 -0.000026644201 -819.866830398481 -0.000000202596 -819.866830382787 0.000000015694 -819.866830456063 -0.000000073276 -819.866830458396 -0.000000002334 -819.866830458946 -0.000000000550 -819.866830458993 -0.000000000047 -819.866830458974 0.000000000019 -819.866830459 17 8.177878596346e+02 -3.408797716999e+03 1.032516257397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21375958e-01 -1.17916756e+00 9.64544064e-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 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011662237 -0.005052869 -0.005318782 0.025999968 -0.016031222 -0.036053242 -0.016650066 -0.014560451 0.054849331 -0.000333451 0.069756625 -0.048801991 -0.015102488 -0.026890147 0.004386767 -0.017283113 0.006425568 0.011748134 -0.000971064 -0.004666115 0.006223540 -0.005164524 0.009722938 -0.003197995 0.009057465 -0.023857947 0.008793732 0.017689773 0.017180225 0.006401317 0.005670897 0.003854765 0.003127416 0.006581555 -0.007650353 -0.003856363 -0.005554320 0.003166374 0.001803015 -0.002595963 -0.004747587 -0.005029447 0.003677264 -0.002670431 0.003077394 0.005249646 0.003345017 -0.002802695 -0.006018106 0.002237891 0.002242582 -0.002698010 -0.005871543 -0.004554032 0.003588614 -0.000810970 -0.005049071 -0.005685242 -0.006973181 0.004737252 0.002509008 -0.000517951 0.009484908 0.002528418 0.007970822 -0.003174485 0.008791959 -0.001432760 -0.004918148 -0.001625983 -0.001926698 0.005880864 0.069756625 0.015414700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.901891819640 -819.901959121809 -0.000067302169 -819.901957744815 0.000001376994 -819.902076894929 -0.000119150114 -819.902076894056 0.000000000873 -819.902077070600 -0.000000176544 -819.902077091756 -0.000000021156 -819.902077117576 -0.000000025820 -819.902077118612 -0.000000001036 -819.902077118681 -0.000000000068 -819.902077118689 -0.000000000008 -819.902077118684 0.000000000005 -819.902077119 12 8.165167541492e+02 -3.354706218706e+03 1.006537269151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -76.500939 -18.789865 -18.786260 -18.735333 -14.013272 -9.948252 -9.947337 -9.946821 -9.894894 -9.884913 -6.470374 -4.687469 -4.686200 -4.685755 -0.963118 -0.925554 -0.870857 -0.831284 -0.701777 -0.644358 -0.629703 -0.623696 -0.551214 -0.534022 -0.464746 -0.454056 -0.423562 -0.409639 -0.401437 -0.399489 -0.395328 -0.388442 -0.367159 -0.356743 -0.345608 -0.339392 -0.311652 -0.309507 -0.303252 -0.285311 -0.256406 -0.247278 -0.238876 -0.234622 -0.209997 -0.039207 0.007299 0.039418 0.064207 0.074541 0.085560 0.097252 0.104928 0.110306 0.118981 0.121172 0.137421 0.145708 0.161410 0.167530 0.169297 0.175454 0.177036 0.182082 0.187791 0.194761 0.202406 0.214822 0.228886 0.244170 0.254630 0.264888 0.276549 0.281459 0.285015 0.300901 0.328786 0.330732 0.336136 0.358788 0.379927 0.420449 0.430912 0.457939 0.493869 0.532274 0.549955 0.592060 0.615395 0.653746 0.683103 0.711285 0.711386 0.744844 0.796707 0.825451 0.837456 0.858923 0.875300 0.894768 0.900222 0.930775 0.957272 0.967135 0.993354 1.023947 1.040072 1.040787 1.068711 1.088547 1.096139 1.108542 1.115156 1.123187 1.131382 1.140947 1.238319 1.282620 1.353939 1.497600 1.561784 1.712734 4.648680 4.697200 4.733896 6.232701 22.487884 22.496709 22.510848 22.622613 22.633460 31.458541 41.438051 41.493469 41.537266 166.590639 106.133458 29.118267 29.118044 29.118890 22.047470 15.959196 15.961488 15.959396 15.956667 15.956779 15.608933 14.675809 14.674081 14.675305 2.469096 2.667843 2.766362 1.961804 1.574499 1.737244 1.653844 1.358266 1.701082 1.680207 1.712021 1.614704 1.305599 1.443699 1.151329 1.124378 1.154487 1.365954 1.224345 2.056020 1.013676 1.360863 1.378878 1.752732 1.255345 2.166860 2.121389 2.213394 2.076476 2.264281 1.967915 3.205962 2.484728 2.306154 2.096153 1.970546 1.648812 1.140018 1.442179 1.245579 1.455096 1.141458 1.353615 1.131408 1.282185 1.076988 1.150185 1.185077 1.106057 1.216478 1.212643 1.197297 1.581923 1.403651 1.123278 1.371036 1.351289 1.439151 1.435634 1.658189 1.475961 2.048862 1.011505 1.975545 2.012025 1.806512 2.287023 2.451795 2.441386 2.438540 2.453155 2.397389 2.520598 2.363872 2.403217 2.463000 2.477478 2.505111 2.631200 2.635335 2.814574 2.837637 2.637185 2.900810 3.081295 2.740169 2.976501 2.975732 3.082881 2.766426 2.893773 2.710437 2.591742 2.566607 2.679577 2.604750 2.683714 2.662240 2.754113 2.747485 2.681812 2.869027 2.580673 3.088746 3.267087 4.874906 5.040784 5.284587 11.480893 11.473813 11.520321 25.452117 57.390914 57.413718 57.392080 57.396863 57.373630 80.074705 105.852513 105.848429 105.844229 431.426491 8.165167541492D+02 PT1636.700S 2017-08-31T12:22:12.000+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 P O O O N C C C C C H H H H H H H H H H H H H H 1.399249 -0.497239 -0.516380 -0.600649 -0.723491 -0.044554 -0.672666 -0.680975 -0.509568 -0.500047 0.250310 0.333926 0.213992 0.198629 0.238910 0.275705 0.215553 0.194702 0.239853 0.232260 0.232707 0.255521 0.228471 0.235781 0.00000 -9.94825 -9.94734 -9.94682 -9.89489 -9.88491 -6.47037 -4.68747 -4.68620 -4.68576 -0.96312 -0.92555 -0.87086 -0.83128 -0.70178 -0.64436 -0.62970 -0.62370 -0.55121 -0.53402 -0.46475 -0.45406 -0.42356 -0.40964 -0.40144 -0.39949 -0.39533 -0.38844 -0.36716 -0.35674 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 0.74224 1.22733 0.95387 1.02738 1.03647 0.22301 1.82973 1.83084 1.82863 0.16578 0.16470 0.16580 0.55659 0.57523 0.54290 0.30595 0.20114 0.23929 1.13246 0.85935 0.94111 0.95085 1.22398 1.03123 1.13777 0.47838 0.30537 0.43922 1.13244 0.85938 0.93875 0.95323 1.19869 1.13317 1.06265 0.45141 0.37787 0.41264 1.13273 0.85904 0.96638 1.00587 1.20092 1.02394 1.08600 0.49796 0.39792 0.43242 1.15926 0.83119 0.80840 0.83042 0.94887 1.05177 1.08150 0.25916 0.38686 0.41112 1.17442 0.81421 0.73671 0.52864 0.80981 0.87309 0.88019 0.01973 0.05669 0.11095 1.17426 0.81431 0.72596 0.68982 0.90066 0.88935 0.91518 0.18805 0.17681 0.20966 1.17427 0.81435 0.72690 0.68187 0.91064 0.89494 0.89981 0.19772 0.17382 0.17767 1.17438 0.81436 0.75049 0.67017 0.96096 0.79490 0.86566 0.18818 0.11836 0.14398 1.17438 0.81441 0.74918 0.67611 0.86655 0.78743 0.97046 0.14313 0.11356 0.19140 0.51476 0.24225 0.48830 0.17450 0.50923 0.27218 0.50952 0.29021 0.50960 0.25371 0.50818 0.24225 0.50968 0.28181 0.50923 0.28924 0.51174 0.25180 0.51028 0.25712 0.51246 0.25418 0.50667 0.23497 0.51350 0.25869 0.51261 0.25430 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 P O O O N C C C C C H H H H H H H H H H H H H H 1.383123 -0.499716 -0.520232 -0.603173 -0.768533 -0.004436 -0.684065 -0.651964 -0.481436 -0.486596 0.242984 0.337206 0.218581 0.200271 0.236690 0.249565 0.208512 0.201527 0.236462 0.232606 0.233351 0.258363 0.227815 0.233096 0.00000 -5.72919958e-01 -8.43863147e-01 1.26644100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4562 -2.1449 3.2190 4.1331 -62.5317 -64.6738 -76.1296 -0.4776 7.1157 7.1663 5.2467 3.1046 -8.3512 -0.4776 7.1157 7.1663 -8.2790 -3.9282 30.9559 7.8161 1.8073 21.0561 -16.0529 -1.0386 15.9534 3.6492 -1438.1948 -674.8467 -440.8896 -2.6855 63.1897 -21.4628 10.4390 62.5053 6.9116 -333.4304 -321.6319 -193.2484 12.3716 29.2045 7.5362 0 -819.9020771 3.981E-9 1.39E-5 3.9007817,2.3081645,-6.2089462,-0.3551081,5.2903393,5.3279993 C01 [X(C5H14N1O3P1)] -0.57292 -0.8438631 1.266441 @ 0.000008356 0.000020000 -0.000021276 -0.000026726 0.000003650 -0.000012536 0.000024091 -0.000004030 -0.000010662 0.000004249 0.000002319 0.000004763 0.000009976 -0.000047606 0.000076242 -0.000005833 0.000012882 -0.000023184 0.000000421 -0.000001530 0.000004896 0.000000493 0.000001327 0.000005349 -0.000000526 -0.000004992 0.000001110 -0.000006289 0.000000274 -0.000016034 0.000002899 0.000002041 0.000002743 -0.000012825 0.000005135 -0.000019252 0.000005886 -0.000001365 0.000012237 0.000000338 -0.000000120 0.000010756 0.000002738 -0.000002524 0.000006718 -0.000004295 0.000002606 0.000004006 0.000000620 -0.000000561 0.000011969 -0.000007611 0.000000194 0.000011242 0.000002670 0.000003384 -0.000009896 0.000000636 -0.000002067 -0.000013252 -0.000002680 0.000000425 -0.000009199 -0.000000293 0.000004180 0.000001319 -0.000003409 -0.000001758 -0.000013108 0.000007115 0.000008132 -0.000004951 153.03216099999997 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000156455 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H14NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.03216099999997 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24790.inp" -scrdir="/scratch/" chk=000156455-Freq.chk nprocshared=8 mem=21GB #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 000156455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000063 0.061579 0.030758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.7501269819 136 308 136 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.03216099999997 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734687 0.000000 1.741964 2.813622 0.000000 1.590976 2.745140 2.780923 0.000000 1.724207 2.676556 2.632613 2.910844 0.000000 2.824827 4.105318 3.146423 3.702409 1.490857 0.000000 4.086369 5.000749 4.324734 5.138428 2.456217 1.541356 0.000000 3.485232 4.948266 4.074272 3.710310 2.524656 1.548323 2.563052 0.000000 2.772575 1.481272 3.168577 4.090465 3.227335 4.548472 5.103009 5.717973 0.000000 2.759780 3.746922 1.481904 3.101533 3.988258 4.364167 5.649791 4.992429 4.214297 0.000000 2.910518 4.312130 2.593394 3.824232 2.086286 1.105801 2.167504 2.178583 4.638117 3.679604 0.000000 2.348449 2.780938 3.549437 3.368745 1.025372 2.144404 2.658190 2.931301 3.324586 4.895164 2.983776 0.000000 4.953113 6.019731 4.994792 5.879893 3.424285 2.185936 1.104702 2.795900 6.127751 6.194123 2.531064 3.706056 0.000000 4.456699 5.174337 5.048954 5.414284 2.738786 2.194852 1.107762 2.838513 5.343883 6.413468 3.096132 2.515004 1.784732 0.000000 4.224187 4.875886 4.232215 5.518017 2.695454 2.191428 1.103450 3.522762 4.658140 5.621411 2.495391 2.916191 1.794484 1.794841 0.000000 3.137143 4.732750 3.786543 2.939246 2.761503 2.198224 3.522152 1.104788 5.707431 4.449490 2.540957 3.275375 3.822843 3.833658 4.366249 0.000000 4.441463 5.963897 4.735678 4.637734 3.477422 2.197373 2.842469 1.105793 6.645227 5.537844 2.515492 3.930192 2.625572 3.235220 3.838377 1.794567 0.000000 3.939541 5.171701 4.860675 4.085357 2.832775 2.198418 2.805785 1.106582 5.993657 5.856406 3.102805 2.843944 3.118539 2.630022 3.830209 1.788162 1.791206 0.000000 3.655699 2.058532 4.238923 4.802283 4.064244 5.452324 5.893624 6.564701 1.100660 5.198837 5.655104 3.930051 6.956644 5.979148 5.431273 6.565097 7.536807 6.706093 0.000000 2.949728 2.145640 3.239597 4.456432 2.792707 3.964931 4.248215 5.287064 1.105669 4.524694 4.108098 2.853994 5.268258 4.494100 3.682916 5.482123 6.144722 5.548615 1.812968 0.000000 3.128272 2.134191 2.957389 4.392829 3.842493 5.004692 5.637995 6.217406 1.104143 3.748831 4.850279 4.167237 6.578474 6.052491 5.120185 6.129686 7.066944 6.652553 1.808855 1.805146 0.000000 2.810853 3.984870 2.139431 2.550961 4.170244 4.513861 5.950370 4.802931 4.781294 1.104796 3.956326 5.027768 6.469403 6.629951 6.111924 4.051712 5.360704 5.623785 5.705229 5.156869 4.477676 0.000000 3.250574 3.743922 2.128050 3.615678 4.637601 5.237109 6.448657 5.962777 4.052837 1.104232 4.611514 5.449880 7.075538 7.168574 6.297316 5.424488 6.577283 6.758307 4.921516 4.567188 3.381959 1.807680 0.000000 3.611274 4.696303 2.068488 4.013981 4.534389 4.593334 5.777025 5.234022 4.987905 1.100899 3.703526 5.515718 6.152944 6.668522 5.716664 4.775083 5.577907 6.212186 6.018750 5.137723 4.446444 1.814178 1.807889 0.000000 C5H14NO3P 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 0 153.03216099999997 AuxInfo=1/0/N:7,8,9,10,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:7.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3562980 0.7758377 0.6697806 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= 4278 NPrTT= 20754 LenC2= 4087 LenP2D= 13450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.29D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -819.453629448918 -819.186188665171 0.267440783747 -819.528638746895 -0.342450081724 -818.980280996433 0.548357750462 -819.890426671670 -0.910145675236 -819.899450318892 -0.009023647223 -819.901898383458 -0.002448064566 -819.902044160518 -0.000145777060 -819.902067958805 -0.000023798287 -819.902071932397 -0.000003973592 -819.902111112164 -0.000039179767 -819.902109888745 0.000001223420 -819.902111498192 -0.000001609447 -819.902111495524 0.000000002668 -819.902111508550 -0.000000013026 -819.902111508907 -0.000000000357 -819.902111508941 -0.000000000034 -819.902111508936 0.000000000005 -819.902111509 18 8.165165992656e+02 -3.354705655677e+03 1.006536817921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 2818572288 MDV= 2775097485 LenX= 2775097485 LenY= 2775078548 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691298. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.46D-15 1.33D-09 XBig12= 1.06D+02 3.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.46D-15 1.33D-09 XBig12= 3.79D+01 1.79D+00. 72 vectors produced by pass 2 Test12= 5.46D-15 1.33D-09 XBig12= 8.77D-02 5.50D-02. 72 vectors produced by pass 3 Test12= 5.46D-15 1.33D-09 XBig12= 1.34D-05 3.26D-04. 34 vectors produced by pass 4 Test12= 5.46D-15 1.33D-09 XBig12= 4.75D-10 2.19D-06. 3 vectors produced by pass 5 Test12= 5.46D-15 1.33D-09 XBig12= 2.76D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.919 -0.257 96.768 -0.306 0.946 83.962 144.650 1.427 161.407 7.050 10.184 156.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.100S 2017-08-31T12:23:53.000+02:00 -76.50095 -18.78986 -18.78626 -18.73536 -14.01331 -9.94825 -9.94734 -9.94682 -9.89489 -9.88491 -6.47039 -4.68748 -4.68621 -4.68577 -0.96312 -0.92555 -0.87087 -0.83130 -0.70178 -0.64436 -0.62970 -0.62369 -0.55122 -0.53403 -0.46475 -0.45406 -0.42357 -0.40964 -0.40144 -0.39949 -0.39533 -0.38844 -0.36716 -0.35675 -0.34560 -0.33939 -0.31165 -0.30951 -0.30325 -0.28531 -0.25641 -0.24728 -0.23889 -0.23464 -0.21002 -0.03922 0.00730 0.03941 0.06419 0.07453 0.08555 0.09725 0.10493 0.11031 0.11898 0.12115 0.13742 0.14570 0.16141 0.16752 0.16929 0.17545 0.17703 0.18208 0.18779 0.19476 0.20240 0.21482 0.22888 0.24415 0.25462 0.26488 0.27655 0.28145 0.28501 0.30089 0.32878 0.33075 0.33611 0.35875 0.37992 0.42043 0.43083 0.45794 0.49384 0.53228 0.54990 0.59204 0.61536 0.65374 0.68307 0.71128 0.71139 0.74484 0.79671 0.82547 0.83744 0.85893 0.87531 0.89479 0.90023 0.93077 0.95727 0.96712 0.99334 1.02395 1.04008 1.04079 1.06871 1.08855 1.09615 1.10854 1.11516 1.12319 1.13138 1.14094 1.23831 1.28259 1.35393 1.49759 1.56175 1.71272 4.64868 4.69721 4.73387 6.23269 22.48789 22.49671 22.51085 22.62261 22.63346 31.45850 41.43805 41.49345 41.53726 166.59063 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 P O O O N C C C C C H H H H H H H H H H H H H H 1.383298 -0.499744 -0.520262 -0.603105 -0.768643 -0.004643 -0.683932 -0.652014 -0.481528 -0.486558 0.243020 0.337252 0.218568 0.200258 0.236686 0.249581 0.208525 0.201523 0.236482 0.232646 0.233362 0.258357 0.227795 0.233075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O N C C C C C 1.383298 -0.499744 -0.520262 -0.603105 -0.431391 0.238377 -0.028419 0.007616 0.220963 0.232669 0.00000 6.58951352e-01 7.01908855e-01 1.31011019e+00 1.02919051e+02 -2.56781279e-01 9.67676539e+01 -3.05887797e-01 9.45519255e-01 8.39618947e+01 -7.7075 -0.0007 0.0015 0.0018 11.5300 13.0277 42.5021 50.0070 54.9767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8026 49.7418 54.7466 71.0766 91.7664 96.9327 127.8507 167.5264 204.3026 218.9226 227.8080 257.2295 273.4946 333.7938 347.3257 376.8899 415.1531 426.2481 475.3340 494.6582 589.3428 673.6953 795.1822 860.4376 923.6841 940.9450 964.2337 969.5728 989.7562 1057.4230 1110.3250 1115.6000 1129.5809 1137.0906 1141.4728 1148.8357 1172.3764 1302.8027 1324.6680 1379.9771 1394.5119 1404.7645 1423.4679 1424.0788 1456.2037 1460.8736 1464.4017 1465.8221 1472.4310 1476.3582 1479.5882 1484.9697 2974.1203 2976.9343 2980.5206 2983.5782 3023.0260 3068.1191 3079.6531 3081.0142 3083.4470 3086.7679 3096.9547 3118.5470 3122.2510 3517.1438 2.8066 1.0979 3.0792 2.7112 2.9122 1.1435 4.1211 4.0645 3.0451 1.1381 4.0856 1.1422 4.2869 3.7949 3.1283 4.2184 2.8636 1.7303 3.6355 2.8835 7.9642 9.5690 2.6917 3.2098 1.2399 1.3907 10.4500 10.2948 2.4694 10.1086 1.2442 1.2416 1.3034 1.3359 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