Gaussian 09 GINC-KIMIK2107 CBGUSER 000150512 EM64L-G09RevD.01 2-Sep-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 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20188.inp" -scrdir="/scratch/" chk=000150512.chk nprocshared=8 mem=21GB #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 000150512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 4 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 1.2264 1.2368 1.321 1.4581 1.47 1.5266 1.1004 1.099 1.5241 1.0989 1.1 1.5208 1.0961 1.0969 1.5103 1.0957 1.0959 1.0948 1.0946 1.0945 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 2 3 3 3 7 7 11 3 3 3 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 19 19 20 1 1 8 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 6 6 3 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 22 22 114.5382 111.4866 109.8732 111.0573 110.3128 110.8681 112.0243 106.7131 111.2511 105.4452 111.0621 110.7577 111.6449 106.6712 111.0915 105.3545 111.3533 110.9058 109.9772 108.4663 109.0113 107.0039 112.4621 111.3501 110.5246 106.7318 107.4401 108.1162 111.0406 111.0013 110.2517 108.335 108.0342 108.0699 124.7549 120.3561 114.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 2 2 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 1 22 1 22 1 22 84.4536 -150.0039 -145.0312 -27.0428 90.4515 88.5868 -153.4248 -35.9305 80.1078 -161.5509 -44.4821 -151.8045 -33.4633 83.6056 -179.118 -58.2276 59.9329 60.3687 -178.741 -60.5805 -54.1584 66.732 -175.1075 -178.9551 -59.2133 60.9737 60.2624 -179.9959 -59.8088 -54.053 65.6887 -174.1242 -60.0734 60.5039 -179.7751 177.6174 -61.8053 57.9158 61.4397 -177.983 -58.262 2.0112 -178.3863 -120.3774 59.2251 123.8516 -56.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3376 LenP2D= 11837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00203 0.00413 0.00463 0.00502 0.00597 0.00797 0.03699 0.03758 0.03769 0.04322 0.04458 0.04933 0.04967 0.05086 0.05271 0.05564 0.05621 0.05775 0.08133 0.09558 0.09564 0.09714 0.12067 0.12680 0.12889 0.13720 0.16013 0.16025 0.16060 0.16111 0.21557 0.21880 0.22094 0.22136 0.22647 0.25571 0.29074 0.29856 0.30031 0.30821 0.31413 0.33221 0.33291 0.33703 0.33795 0.33927 0.34055 0.34077 0.34134 0.34251 0.34285 0.34294 0.35047 0.35925 0.38084 0.39176 0.64097 0.86100 0.93172 RFO step: Lambda=-5.73614068D-08. 1 2 3 0.00200557 0.00000267 0.00000000 0.00000216 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37229 2.43866 2.61296 2.79726 2.78981 2.92685 2.08989 2.08960 2.90354 2.09253 2.09341 2.91634 2.09343 2.08893 2.86537 2.09361 2.09471 2.08941 2.09073 2.08713 2.11654 2.13244 2.05157 2.09908 1.99741 1.97266 1.86862 1.88204 1.90769 1.92866 1.90215 1.97482 1.90222 1.90417 1.91207 1.91308 1.85350 1.93988 1.91414 1.89632 1.91787 1.92120 1.87311 1.95505 1.94752 1.94587 1.89647 1.89385 1.81926 1.93711 1.94445 1.93543 1.88344 1.88011 1.88073 2.17797 2.10687 1.99834 0.00391 -3.12345 -1.53564 0.56589 2.61044 1.59134 -2.59032 -0.54577 0.05044 2.18228 -2.08410 -3.07720 -0.94536 1.07144 -3.13421 -1.01000 1.03247 1.06989 -3.08908 -1.04662 -1.02335 1.10086 -3.13986 3.12453 -1.02796 0.99841 0.99820 3.12890 -1.12792 -1.02910 1.10161 3.12798 -1.04589 1.05344 -3.13500 3.11526 -1.06860 1.02615 1.05598 -3.12789 -1.03313 -0.00855 3.13404 -2.16816 0.97443 2.14710 -0.99349 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00009 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00007 -0.00010 0.00028 0.00012 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00021 -0.00027 0.00001 -0.00023 0.00000 -0.00008 0.00023 0.00004 0.00004 0.00012 0.00000 -0.00024 -0.00014 0.00012 0.00014 0.00010 -0.00012 -0.00003 -0.00002 0.00001 0.00007 -0.00006 0.00009 0.00006 -0.00016 0.00017 -0.00010 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00006 -0.00001 -0.00005 -0.00005 -0.00001 -0.00004 0.00011 0.00011 -0.00009 0.00006 0.00006 -0.00304 -0.00314 -0.00310 -0.00300 -0.00310 -0.00306 0.00030 0.00025 0.00024 0.00029 0.00024 0.00023 0.00006 0.00002 0.00001 -0.00040 -0.00058 -0.00061 -0.00038 -0.00057 -0.00060 -0.00054 -0.00073 -0.00075 0.00039 0.00034 0.00038 0.00049 0.00045 0.00048 0.00042 0.00037 0.00041 0.00144 0.00129 0.00148 0.00133 0.00159 0.00144 0.00003 0.00002 -0.00016 -0.00009 -0.00012 -0.00006 0.00003 0.00003 -0.00003 0.00004 0.00005 0.00000 0.00005 0.00005 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00017 -0.00001 -0.00016 0.00006 0.00016 -0.00015 0.00001 -0.00012 0.00001 0.00008 -0.00008 0.00001 0.00016 0.00008 -0.00004 -0.00014 -0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00005 -0.00006 -0.00001 0.00014 -0.00015 0.00010 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00011 -0.00008 -0.00050 -0.00065 -0.00062 -0.00053 -0.00068 -0.00066 -0.00015 -0.00009 -0.00016 -0.00012 -0.00006 -0.00013 0.00008 0.00012 0.00009 0.00025 0.00028 0.00026 0.00022 0.00025 0.00023 -0.00022 -0.00047 -0.00041 -0.00024 -0.00049 -0.00043 -0.00009 -0.00034 -0.00028 0.00029 0.00030 0.00029 0.00023 0.00024 0.00023 0.00029 0.00031 0.00029 0.00012 0.00010 0.00028 0.00027 0.00033 0.00031 -0.00001 0.00010 -0.00026 0.00019 -0.00001 -0.00004 -0.00002 0.00003 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00003 0.00007 -0.00007 0.00001 0.00000 0.00001 0.00002 0.00023 0.00020 -0.00043 0.00007 -0.00007 -0.00015 -0.00007 0.00011 0.00005 0.00012 0.00005 0.00001 -0.00008 -0.00006 0.00008 0.00000 0.00009 -0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00012 0.00008 0.00020 -0.00031 0.00027 -0.00011 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00006 0.00001 -0.00007 -0.00017 -0.00009 -0.00054 -0.00055 -0.00051 -0.00062 -0.00062 -0.00059 -0.00319 -0.00322 -0.00326 -0.00312 -0.00315 -0.00319 0.00038 0.00037 0.00033 0.00053 0.00052 0.00049 0.00028 0.00027 0.00023 -0.00062 -0.00105 -0.00102 -0.00062 -0.00106 -0.00102 -0.00063 -0.00107 -0.00104 0.00068 0.00065 0.00067 0.00072 0.00069 0.00071 0.00071 0.00068 0.00070 0.00156 0.00140 0.00176 0.00160 0.00192 0.00176 2.37228 2.43875 2.61270 2.79745 2.78980 2.92681 2.08987 2.08963 2.90350 2.09257 2.09343 2.91633 2.09344 2.08894 2.86540 2.09368 2.09465 2.08942 2.09073 2.08714 2.11656 2.13268 2.05177 2.09864 1.99749 1.97259 1.86847 1.88197 1.90780 1.92871 1.90227 1.97487 1.90223 1.90409 1.91202 1.91316 1.85350 1.93997 1.91407 1.89629 1.91785 1.92121 1.87313 1.95492 1.94760 1.94607 1.89616 1.89412 1.81914 1.93712 1.94444 1.93543 1.88342 1.88011 1.88075 2.17803 2.10688 1.99827 0.00374 -3.12354 -1.53618 0.56534 2.60992 1.59072 -2.59094 -0.54636 0.04725 2.17906 -2.08737 -3.08032 -0.94851 1.06825 -3.13383 -1.00963 1.03280 1.07043 -3.08856 -1.04613 -1.02307 1.10113 -3.13962 3.12391 -1.02901 0.99739 0.99758 3.12784 -1.12894 -1.02973 1.10054 3.12694 -1.04521 1.05408 -3.13433 3.11598 -1.06791 1.02686 1.05668 -3.12721 -1.03243 -0.00699 3.13544 -2.16640 0.97603 2.14902 -0.99173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.008365 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030536e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 4 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 1.2554 1.2905 1.3827 1.4802 1.4763 1.5488 1.1059 1.1058 1.5365 1.1073 1.1078 1.5433 1.1078 1.1054 1.5163 1.1079 1.1085 1.1057 1.1064 1.1045 1.12 -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 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 4 4 5 2 3 3 3 7 7 11 3 3 3 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 19 19 20 1 1 8 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 6 6 3 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 22 22 122.18 117.5466 120.2684 114.4434 113.025 107.0639 107.8329 109.3026 110.5043 108.9853 113.1489 108.9893 109.101 109.5538 109.6113 106.1978 111.1472 109.6719 108.651 109.8856 110.0767 107.3214 112.016 111.5848 111.49 108.6597 108.5095 104.2357 110.9884 111.409 110.892 107.9133 107.7225 107.7578 124.7886 120.715 114.4964 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 2 2 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 1 22 1 22 1 0.2239 -178.9603 -87.9855 32.423 149.567 91.177 -148.4145 -31.2706 2.8898 125.0354 -119.4103 -176.3107 -54.1651 61.3892 -179.5771 -57.8689 59.156 61.3003 -176.9915 -59.9667 -58.6336 63.0746 -179.9005 179.0221 -58.8975 57.2048 57.1925 179.2729 -64.6248 -58.9629 63.1175 179.2198 -59.925 60.3574 -179.6221 178.4915 -61.2261 58.7943 60.5029 -179.2146 -59.1942 -0.4898 179.5674 -124.2265 55.8307 123.0199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.934460 0.000000 4.276762 2.109257 0.000000 4.874176 1.236810 1.321043 0.000000 5.086153 2.901206 1.458056 2.339004 0.000000 2.820721 3.353421 1.469964 2.308356 2.396643 0.000000 5.569578 3.867040 2.449842 3.570421 1.526573 3.170441 0.000000 2.428337 3.829521 2.468633 3.031705 3.695677 1.524145 4.181244 0.000000 6.705358 5.043106 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85918 0.97972 0.85165 1.31625 0.99158 1.07021 0.42668 0.29380 0.25864 1.13268 0.85892 0.99052 0.90934 1.00743 1.23795 1.07249 0.29583 0.37597 0.32056 1.15936 0.83061 0.85545 0.70135 0.95911 0.91150 1.17895 0.10608 -0.04894 0.37455 1.16023 0.82975 0.94799 0.85667 0.92618 0.89578 0.94699 0.17645 0.04736 0.18150 1.17429 0.81418 0.73790 0.61505 0.84395 0.89888 0.91282 0.09653 0.16746 0.14086 1.17426 0.81418 0.73529 0.62219 0.80923 0.91966 0.93471 0.03994 0.17581 0.16755 1.17425 0.81426 0.72848 0.58137 0.89462 0.89363 0.89051 0.12391 0.11365 0.14019 1.17421 0.81414 0.73197 0.61195 0.87314 0.92503 0.91283 0.05765 0.19826 0.16003 1.17420 0.81437 0.72507 0.67330 0.89486 0.91265 0.92063 0.16325 0.19275 0.21245 1.17465 0.81400 0.80089 0.45735 0.93345 0.72381 0.82671 0.13551 0.11494 0.08572 0.51418 0.24801 0.51740 0.25923 0.51447 0.25501 0.51035 0.22356 0.51997 0.27765 0.51558 0.25019 0.50796 0.23578 0.50808 0.24320 0.51470 0.27079 0.51494 0.27427 0.51460 0.25704 0.51892 0.29591 -0.6997 2.2404 -1.2685 2.6680 -61.6437 -71.3577 -59.8169 -10.0965 -8.7480 -2.2022 2.6290 -7.0849 4.4559 -10.0965 -8.7480 -2.2022 -6.0262 8.1818 0.4961 7.7577 -25.1601 -21.5723 5.8457 -3.5852 -3.0418 -2.5313 -1831.4295 -796.3815 -168.8375 -24.4002 -70.7346 7.2380 -2.5596 9.3428 1.4370 -459.6350 -321.5547 -150.7223 -32.4191 -7.4622 12.0914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.273600 0.000000 4.305175 2.248107 0.000000 5.011329 1.290482 1.382720 0.000000 5.289995 2.706193 1.480245 2.506626 0.000000 2.835958 3.595238 1.476303 2.445296 2.563901 0.000000 5.928555 3.362961 2.526545 3.354165 1.548822 3.426681 0.000000 2.459094 4.016614 2.514702 2.727012 3.901800 1.536489 4.686855 0.000000 7.162973 4.485518 3.880199 4.714194 2.550514 4.762395 1.543259 6.133012 0.000000 1.255363 5.529020 3.852937 4.239432 5.091870 2.531131 5.794602 1.516289 7.174207 0.000000 6.181608 2.348917 2.091634 2.618418 1.105924 3.396620 2.180442 4.575558 2.797282 5.876063 0.000000 5.057892 3.694869 2.101515 3.336393 1.105768 2.647346 2.195763 4.138735 2.794111 5.096192 1.800408 0.000000 2.743507 4.237741 2.114115 3.194394 2.798908 1.107319 3.193411 2.173898 4.487112 2.757441 3.824758 2.800866 0.000000 2.774301 4.224753 2.115891 3.162438 2.851381 1.107786 3.955783 2.174986 5.070400 2.772439 3.596207 2.524574 1.771359 0.000000 5.330100 4.058063 2.772364 3.746471 2.186606 3.206094 1.107798 4.429156 2.184467 5.324968 3.095796 2.552290 2.631659 3.800542 0.000000 6.405505 2.902472 2.765264 3.137190 2.171600 3.846602 1.105412 4.847618 2.185133 6.080657 2.497099 3.095440 3.708243 4.567286 1.782790 0.000000 3.174060 3.867462 2.798553 2.642879 4.228036 2.200153 5.239605 1.107891 6.649971 2.145111 4.670429 4.495965 3.107663 2.557604 5.182125 5.336492 0.000000 3.166734 3.859109 2.784776 2.658962 4.182995 2.199405 4.687863 1.108475 6.213304 2.143598 4.832893 4.649599 2.565342 3.108301 4.402122 4.617832 1.749324 0.000000 7.875352 4.332053 4.193843 4.825634 2.810331 5.293846 2.196927 6.625579 1.105667 7.789233 2.603118 3.149187 5.218711 5.553560 3.108898 2.542588 6.986459 6.715077 0.000000 7.027633 5.181216 4.199222 5.244856 2.820491 4.848154 2.202765 6.327112 1.106364 7.215273 3.179836 2.610414 4.518392 4.938813 2.552207 3.112948 6.869788 6.572209 1.788587 0.000000 7.783044 5.202281 4.709372 5.465869 3.515927 5.523557 2.194798 6.822679 1.104461 7.814294 3.805439 3.812683 5.096295 5.935209 2.527913 2.532175 7.427631 6.775858 1.784880 1.785845 0.000000 2.065600 6.134809 4.730452 4.863233 6.062994 3.536652 6.752043 2.227537 8.181024 1.120023 6.781405 6.146853 3.806945 3.814952 6.296321 6.926053 2.528204 2.532836 8.769093 8.281945 8.795059 0.000000 1.9744647 0.6206821 0.4946079 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3352 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.760965916645 -494.724150366246 0.036815550399 -492.179373668809 2.544776697437 -494.855690635145 -2.676316966336 -494.996277881485 -0.140587246340 -495.007597752915 -0.011319871430 -495.015980329983 -0.008382577068 -495.017655222418 -0.001674892435 -495.017732114067 -0.000076891649 -495.017815110802 -0.000082996735 -495.017923841235 -0.000108730433 -495.017946067889 -0.000022226654 -495.017946971535 -0.000000903646 -495.017926981213 0.000019990321 -495.017927083486 -0.000000102273 -495.017927000658 0.000000082829 -495.017927098694 -0.000000098036 -495.017927102248 -0.000000003554 -495.017927102755 -0.000000000507 -495.017927102799 -0.000000000044 -495.017927102805 -0.000000000006 -495.017927102806 0.000000000000 -495.017927103 22 4.936563321995e+02 -2.228203754304e+03 7.037197272952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093841. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75299971e-01 8.81453413e-01 -4.99066793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006643468 0.025525552 0.033704692 -0.050122736 -0.048597756 -0.015670253 0.016221123 0.091310804 0.000029039 0.054156690 -0.060615200 0.026198631 -0.037048798 0.008544119 -0.018550974 0.013710292 0.006875008 0.001624202 -0.003236286 0.005223895 0.000638023 0.004666134 0.002460425 0.006375134 -0.003103073 0.003644200 -0.000117544 -0.007058954 -0.018709067 -0.023188452 -0.000035251 -0.006653017 -0.000732285 0.006521686 0.003881776 0.005337689 -0.006569651 0.001748370 0.000396739 0.002230999 -0.004458394 0.004757004 0.007244838 0.002614182 -0.002185477 0.001463018 -0.005444073 -0.003447164 -0.000299937 -0.008870100 -0.003500951 -0.003052695 -0.001890578 -0.008414445 -0.006307801 -0.003142673 0.002197219 0.000254481 0.004642210 0.006368617 -0.003444499 0.004915699 -0.003234023 0.007166951 -0.003005381 -0.008585421 0.091310804 0.020130196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.078537193196 -495.078572095861 -0.000034902665 -495.078569227938 0.000002867923 -495.078572566994 -0.000003339056 -495.078572612588 -0.000000045594 -495.078572621896 -0.000000009307 -495.078572623137 -0.000000001242 -495.078572623236 -0.000000000098 -495.078572623242 -0.000000000007 -495.078572623236 0.000000000006 -495.078572623 10 4.927934471915e+02 -2.207358762952e+03 6.939650584245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090543. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.783410 -18.770226 -14.105342 -14.070724 -10.006036 -9.959914 -9.945053 -9.930246 -9.909539 -9.894927 -1.034410 -0.974696 -0.881510 -0.740024 -0.721332 -0.666737 -0.640789 -0.561952 -0.533789 -0.502669 -0.474925 -0.457063 -0.448426 -0.423771 -0.406591 -0.404665 -0.388615 -0.371205 -0.361079 -0.353990 -0.347420 -0.338738 -0.327995 -0.315994 -0.313295 -0.300826 -0.226538 -0.222560 -0.182609 -0.091540 -0.086057 0.058746 0.067835 0.075287 0.098045 0.102793 0.103738 0.117495 0.120783 0.135226 0.142487 0.154340 0.163694 0.166849 0.177961 0.182737 0.190966 0.200109 0.204090 0.227870 0.232220 0.244781 0.251866 0.262666 0.267176 0.271972 0.281555 0.304466 0.325273 0.329006 0.343771 0.360222 0.381371 0.383924 0.404798 0.417882 0.428197 0.461064 0.475237 0.493853 0.522224 0.544599 0.596255 0.629226 0.649694 0.681846 0.687559 0.710046 0.736436 0.785236 0.788084 0.848350 0.860878 0.889181 0.899967 0.930063 0.959840 0.964547 1.007244 1.029580 1.041845 1.046665 1.088922 1.094535 1.111218 1.137226 1.171856 1.196805 1.205490 1.254226 1.383642 1.469051 1.616953 1.681831 22.417539 22.474042 22.527580 22.593995 22.615534 22.643607 31.315601 31.456168 41.478217 41.516730 29.117640 29.117238 22.049334 22.045375 15.956605 15.958332 15.958030 15.955202 15.958691 15.957797 2.423081 2.675647 2.174135 1.457375 1.664851 1.780023 1.544002 1.517872 1.485291 1.703841 1.253923 1.145448 1.628302 1.477371 1.360244 1.426818 1.873777 1.267820 1.506612 1.551078 1.327542 1.475155 1.558090 1.287624 1.856150 1.091602 2.046327 2.244250 2.518226 2.102628 2.395727 1.187929 1.287199 1.600668 1.323564 1.486697 1.343950 1.384350 1.719164 1.244220 1.229796 1.282673 1.362852 1.150571 1.212516 1.522354 1.511411 1.543110 1.560331 1.784198 1.534086 1.544418 1.970185 1.278812 1.229214 1.346074 1.429287 1.370957 1.512340 1.269871 2.218212 1.671219 2.244462 2.274614 2.240607 2.249582 2.315083 2.304611 2.282069 3.048421 2.022923 2.404566 2.329537 2.529256 2.265137 2.477102 2.212192 2.562079 2.410255 2.584430 2.489986 2.911120 2.983445 2.787190 2.853388 2.794390 2.959968 2.738278 2.862402 2.564873 2.532376 2.649761 2.602899 2.635490 2.601632 2.660416 2.749034 3.181045 2.979415 3.182548 2.965249 3.619099 4.824005 4.980786 57.406291 57.410582 57.404127 57.398251 57.381929 57.375059 80.090327 80.059496 105.847964 105.845166 4.927934471915D+02 PT1444.700S Sat Sep 2 22:57:44 2017 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 O O N N C C C C C C H H H H H H H H H H H H -0.180227 -0.201672 -0.028025 0.031108 -0.401925 -0.392825 -0.354867 -0.459225 -0.683527 -0.067023 0.237810 0.223366 0.230524 0.266092 0.202384 0.234231 0.256262 0.248719 0.214502 0.210786 0.228359 0.185172 0.00000 -9.95991 -9.94505 -9.93025 -9.90954 -9.89493 -1.03441 -0.97470 -0.88151 -0.74002 -0.72133 -0.66674 -0.64079 -0.56195 -0.53379 -0.50267 -0.47492 -0.45706 -0.44843 -0.42377 -0.40659 -0.40467 -0.38862 -0.37121 -0.36108 -0.35399 -0.34742 -0.33874 -0.32799 -0.31599 -0.31330 -0.30083 -0.22654 -0.22256 -0.18261 -0.09154 -0.08606 0.05875 0.06783 0.07529 0.09804 0.10279 0.10374 0.11749 0.12078 0.13523 0.14249 0.15434 0.16369 0.16685 0.17796 0.18274 0.19097 0.20011 0.20409 0.22787 0.23222 0.24478 0.25187 0.26267 0.26718 0.27197 0.28155 0.30447 0.32527 0.32901 0.34377 0.36022 0.38137 0.38392 0.40480 0.41788 0.42820 0.46106 0.47524 0.49385 0.52222 0.54460 0.59626 0.62923 0.64969 0.68185 0.68756 0.71005 0.73644 0.78524 0.78808 0.84835 0.86088 0.88918 0.89997 0.93006 0.95984 0.96455 1.00724 1.02958 1.04184 1.04667 1.08892 1.09454 1.11122 1.13723 1.17186 1.19681 1.20549 1.25423 1.38364 1.46905 1.61695 1.68183 22.41754 22.47404 22.52758 22.59400 22.61553 22.64361 31.31560 31.45617 41.47822 41.51673 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 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 -18.78341 -18.77023 -14.10534 -14.07072 -10.00604 -9.95991 -9.94505 -9.93025 -9.90954 -9.89493 -1.03441 -0.97470 -0.88151 -0.74002 -0.72133 -0.66674 -0.64079 -0.56195 -0.53379 -0.50267 -0.47492 -0.45706 -0.44843 -0.42377 -0.40659 -0.40467 -0.38862 -0.37121 -0.36108 -0.35399 -0.34742 -0.33874 -0.32799 -0.31599 -0.31330 -0.30083 -0.22654 -0.22256 -0.18261 -0.09154 -0.08606 0.05875 0.06783 0.07529 0.09804 0.10279 0.10374 0.11749 0.12078 0.13523 0.14249 0.15434 0.16369 0.16685 0.17796 0.18274 0.19097 0.20011 0.20409 0.22787 0.23222 0.24478 0.25187 0.26267 0.26718 0.27197 0.28155 0.30447 0.32527 0.32901 0.34377 0.36022 0.38137 0.38392 0.40480 0.41788 0.42820 0.46106 0.47524 0.49385 0.52222 0.54460 0.59626 0.62923 0.64969 0.68185 0.68756 0.71005 0.73644 0.78524 0.78808 0.84835 0.86088 0.88918 0.89997 0.93006 0.95984 0.96455 1.00724 1.02958 1.04184 1.04667 1.08892 1.09454 1.11122 1.13723 1.17186 1.19681 1.20549 1.25423 1.38364 1.46905 1.61695 1.68183 22.41754 22.47404 22.52758 22.59400 22.61553 22.64361 31.31560 31.45617 41.47822 41.51673 0.58055 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00062 -0.12080 0.00511 0.02119 0.01819 -0.01043 -0.02289 0.01630 0.02930 -0.02970 -0.00545 0.00296 -0.00936 -0.02064 -0.01368 -0.01428 -0.04247 0.00538 0.00354 0.02163 0.00905 0.00122 -0.00042 0.00046 -0.00009 -0.00013 -0.00006 -0.00135 -0.00012 0.00011 -0.00015 -0.00657 -0.01102 0.01425 0.00867 -0.01353 0.02163 0.00134 -0.00534 -0.00765 -0.00548 0.01933 0.00362 0.00418 0.00871 0.01699 -0.01435 -0.01798 0.01465 -0.02740 -0.00684 -0.00584 -0.00270 0.00626 0.00019 0.00107 -0.00099 -0.00162 -0.00025 -0.00688 -0.00080 -0.01130 0.01934 -0.01303 0.00540 0.00057 -0.02122 0.00641 -0.01172 0.02902 -0.00039 0.00471 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13258 0.85914 0.98125 0.86615 1.34383 1.03176 0.97940 0.44383 0.24350 0.31842 1.13271 0.85893 0.98555 0.93029 1.00489 1.20167 1.09552 0.24937 0.41839 0.41323 1.15941 0.83082 0.84688 0.68721 0.96857 0.96675 1.07331 0.13651 0.10604 0.30240 1.16045 0.82967 0.95491 0.86036 1.04077 0.83641 0.82170 0.07779 0.14512 0.22643 1.17431 0.81425 0.73553 0.62488 0.82637 0.91726 0.89432 0.07117 0.15358 0.14551 1.17429 0.81431 0.73516 0.61454 0.78024 0.91241 0.95169 0.03602 0.12237 0.18086 1.17430 0.81432 0.72779 0.59992 0.87542 0.89144 0.88762 0.09096 0.12988 0.14696 1.17423 0.81419 0.72876 0.63140 0.85673 0.91778 0.92242 0.06007 0.15119 0.19867 1.17425 0.81440 0.72465 0.68481 0.88031 0.91266 0.91117 0.15424 0.20848 0.20635 1.17470 0.81397 0.79721 0.49206 0.94828 0.80206 0.70444 0.13848 0.07070 0.13003 0.50503 0.24404 0.51257 0.27837 0.50981 0.24831 0.50984 0.24571 0.51386 0.28797 0.51144 0.25388 0.50092 0.23666 0.50079 0.24079 0.50980 0.27008 0.51033 0.28107 0.51017 0.26385 0.51071 0.30571 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 O O N N C C C C C C H H H H H H H H H H H H -0.199851 -0.290553 -0.077892 0.046388 -0.357182 -0.321893 -0.338610 -0.455442 -0.671326 -0.071923 0.250931 0.209059 0.241879 0.244452 0.198173 0.234682 0.262415 0.258419 0.220121 0.208599 0.225981 0.183573 0.00000 5.99770515e-02 6.14544262e-01 1.95586573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1524 1.5620 0.4971 1.6463 -63.4625 -70.3508 -59.6038 -14.8266 -6.8967 -4.5880 1.0098 -5.8784 4.8686 -14.8266 -6.8967 -4.5880 -3.7176 -18.1156 22.8878 2.3978 -35.3750 -7.6104 8.3976 -6.8840 13.7788 1.4846 -2153.5719 -647.2842 -167.4528 -78.4366 -61.4486 20.9483 -78.9456 5.3319 -54.0834 -512.6145 -372.3695 -134.9271 -46.2878 -11.9164 16.9825 0 -495.0785726 3.009E-9 2.649E-5 0.7507843,-4.3704679,3.6196836,-11.0232308,-5.1275114,-3.4110417 C01 [X(C6H12N2O2)] 0.0599771 0.6145443 0.1955866 @ 0.000007897 0.000010374 0.000014701 -0.000043491 -0.000035944 -0.000003118 0.000014144 -0.000102865 -0.000110908 0.000039806 0.000094505 0.000035004 -0.000010227 0.000044207 0.000030385 -0.000013208 -0.000004009 0.000016355 -0.000001505 -0.000009128 0.000022550 -0.000020250 0.000005665 -0.000008138 -0.000000181 0.000000008 -0.000002623 -0.000015203 0.000017156 -0.000001608 0.000008230 -0.000009140 -0.000014501 0.000010480 0.000003309 0.000005075 -0.000009254 0.000006027 -0.000002722 0.000009245 0.000014960 0.000021424 0.000006569 0.000000774 0.000000767 -0.000002474 -0.000002655 -0.000005171 0.000024846 -0.000001640 -0.000002311 -0.000002385 -0.000019869 0.000006243 -0.000000776 -0.000007189 0.000007092 0.000000458 -0.000002144 0.000002864 -0.000006133 -0.000002761 -0.000001525 0.000003411 0.000000359 -0.000009836 132.07639999999998 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000150512 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000150512-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 000150512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000193 0.000052 0.055509 0.020485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.033350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.5216966733 124 288 124 39 39 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 22 22 22 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 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.273599 0.000000 4.305175 2.248107 0.000000 5.011328 1.290482 1.382720 0.000000 5.289995 2.706193 1.480244 2.506626 0.000000 2.835958 3.595238 1.476303 2.445296 2.563901 0.000000 5.928555 3.362961 2.526545 3.354166 1.548823 3.426681 0.000000 2.459094 4.016613 2.514702 2.727012 3.901800 1.536489 4.686855 0.000000 7.162974 4.485518 3.880199 4.714194 2.550515 4.762396 1.543260 6.133012 0.000000 1.255363 5.529019 3.852936 4.239432 5.091870 2.531131 5.794602 1.516289 7.174208 0.000000 6.181608 2.348917 2.091634 2.618419 1.105924 3.396620 2.180443 4.575558 2.797282 5.876063 0.000000 5.057892 3.694869 2.101515 3.336393 1.105768 2.647346 2.195763 4.138735 2.794111 5.096192 1.800408 0.000000 2.743507 4.237741 2.114115 3.194394 2.798908 1.107319 3.193411 2.173898 4.487112 2.757441 3.824758 2.800865 0.000000 2.774301 4.224754 2.115892 3.162438 2.851381 1.107786 3.955784 2.174987 5.070400 2.772439 3.596208 2.524574 1.771359 0.000000 5.330100 4.058062 2.772364 3.746471 2.186606 3.206094 1.107797 4.429156 2.184467 5.324967 3.095795 2.552290 2.631659 3.800542 0.000000 6.405505 2.902473 2.765264 3.137191 2.171600 3.846603 1.105412 4.847618 2.185133 6.080658 2.497099 3.095439 3.708243 4.567286 1.782790 0.000000 3.174060 3.867462 2.798553 2.642880 4.228036 2.200153 5.239605 1.107891 6.649972 2.145111 4.670429 4.495964 3.107663 2.557604 5.182125 5.336492 0.000000 3.166734 3.859109 2.784776 2.658962 4.182994 2.199406 4.687862 1.108476 6.213304 2.143598 4.832893 4.649599 2.565342 3.108302 4.402121 4.617832 1.749324 0.000000 7.875352 4.332053 4.193843 4.825634 2.810331 5.293847 2.196928 6.625580 1.105667 7.789233 2.603118 3.149187 5.218711 5.553560 3.108899 2.542588 6.986459 6.715077 0.000000 7.027634 5.181216 4.199222 5.244856 2.820491 4.848154 2.202765 6.327112 1.106364 7.215273 3.179835 2.610414 4.518392 4.938813 2.552207 3.112948 6.869787 6.572208 1.788587 0.000000 7.783044 5.202281 4.709372 5.465868 3.515927 5.523557 2.194797 6.822679 1.104461 7.814294 3.805438 3.812683 5.096295 5.935209 2.527913 2.532174 7.427631 6.775858 1.784880 1.785845 0.000000 2.065600 6.134809 4.730452 4.863233 6.062994 3.536653 6.752043 2.227537 8.181024 1.120023 6.781405 6.146853 3.806945 3.814952 6.296321 6.926054 2.528203 2.532837 8.769094 8.281945 8.795059 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,5,6,10,4,3,1,2/CRV:6.3,7.2,9.1,10.1/rA:22O1O1NN2CCCCCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7;s1s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9744648 0.6206821 0.4946080 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= 3570 NPrTT= 18012 LenC2= 3352 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.804822332883 -494.846748867055 -0.041926534172 -494.885351573819 -0.038602706764 -494.333667247638 0.551684326181 -495.041594747833 -0.707927500195 -495.057447068228 -0.015852320395 -495.077297065211 -0.019849996983 -495.078432352430 -0.001135287220 -495.078516028086 -0.000083675656 -495.078523181584 -0.000007153498 -495.078577883188 -0.000054701604 -495.078577722875 0.000000160312 -495.078577887472 -0.000000164597 -495.078577993322 -0.000000105850 -495.078578006370 -0.000000013048 -495.078578009263 -0.000000002894 -495.078578009278 -0.000000000014 -495.078578009309 -0.000000000031 -495.078578009309 0.000000000000 -495.078578009 19 4.927934310082e+02 -2.207358802579e+03 6.939650968885e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31090751. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31085743. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.83D+02 7.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 1.04D+02 2.72D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 4.26D-01 7.69D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 1.73D-04 2.04D-03. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 1.13D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.54D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.45D-09 XBig12= 3.31D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.130 4.092 95.660 0.926 -5.901 61.322 146.566 35.426 214.663 -2.783 -24.206 101.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.200S Sat Sep 2 22:58:48 2017 -18.78341 -18.77023 -14.10534 -14.07072 -10.00603 -9.95991 -9.94506 -9.93024 -9.90955 -9.89494 -1.03441 -0.97469 -0.88151 -0.74002 -0.72133 -0.66674 -0.64079 -0.56195 -0.53379 -0.50267 -0.47493 -0.45706 -0.44843 -0.42377 -0.40659 -0.40466 -0.38861 -0.37121 -0.36108 -0.35399 -0.34742 -0.33874 -0.32799 -0.31600 -0.31330 -0.30083 -0.22653 -0.22256 -0.18261 -0.09154 -0.08606 0.05875 0.06783 0.07528 0.09804 0.10279 0.10373 0.11749 0.12078 0.13523 0.14248 0.15434 0.16369 0.16685 0.17796 0.18274 0.19096 0.20010 0.20409 0.22787 0.23220 0.24477 0.25187 0.26265 0.26717 0.27198 0.28155 0.30446 0.32526 0.32900 0.34377 0.36023 0.38137 0.38392 0.40478 0.41786 0.42821 0.46104 0.47524 0.49386 0.52220 0.54460 0.59625 0.62922 0.64968 0.68185 0.68757 0.71004 0.73642 0.78525 0.78808 0.84834 0.86088 0.88915 0.89997 0.93008 0.95985 0.96454 1.00724 1.02958 1.04184 1.04666 1.08892 1.09453 1.11122 1.13723 1.17186 1.19680 1.20550 1.25423 1.38365 1.46906 1.61697 1.68183 22.41755 22.47404 22.52758 22.59399 22.61554 22.64361 31.31560 31.45617 41.47822 41.51673 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 O O N N C C C C C C H H H H H H H H H H H H -0.199856 -0.290551 -0.077859 0.046368 -0.357225 -0.321884 -0.338654 -0.455416 -0.671358 -0.071924 0.250954 0.209073 0.241867 0.244449 0.198203 0.234688 0.262410 0.258412 0.220131 0.208610 0.225988 0.183575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.199856 -0.290551 -0.077859 0.046368 0.102801 0.164432 0.094238 0.065406 -0.016630 0.111650 0.00000 -2.26032184e-02 -6.46596125e-01 3.07472907e-02 1.01129510e+02 4.09167035e+00 9.56595267e+01 9.26349160e-01 -5.90107374e+00 6.13217326e+01 -8.1721 -5.1956 -0.0006 -0.0005 -0.0003 8.8258 35.0512 40.5471 56.9028 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 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