Gaussian 09 GINC-KIMIK2025 CBGUSER 000288949 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19116.inp" -scrdir="/scratch/" chk=000288949.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288949 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 27 4 5 6 4 5 7 11 12 13 14 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 1.4282 0.9739 1.5142 1.5138 1.4996 1.5536 1.5595 1.5109 1.0992 1.1017 1.0991 1.0992 1.5424 1.5421 1.5421 1.098 1.0993 1.0952 1.0948 1.0933 1.0958 1.0973 1.0937 1.0935 1.0939 1.0935 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 4 4 5 1 1 1 4 4 5 2 2 2 3 3 11 2 2 2 3 3 13 2 2 2 8 8 9 3 3 3 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 5 6 6 4 5 7 5 7 7 3 11 12 11 12 12 3 13 14 13 14 14 8 9 10 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.7788 91.3053 117.3977 117.485 107.139 111.9529 111.4891 88.1469 118.5216 117.3999 90.1121 110.7648 116.7235 115.9426 113.2964 109.1514 89.9017 116.5095 110.4226 113.8649 116.0839 109.1525 113.9564 106.8254 106.813 109.6478 109.62 109.8785 111.0967 111.1388 112.2629 107.2016 107.8607 107.0377 111.7981 111.2963 111.7088 107.5187 106.7285 107.5338 110.777 111.9667 111.1311 107.2221 107.8212 107.7285 111.9553 111.15 110.8146 107.68 107.2618 107.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 4 5 7 3 11 12 3 11 12 3 13 14 3 13 14 8 9 10 8 9 10 2 11 12 2 11 12 2 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 174.1745 -90.7875 42.9952 -5.6135 -123.5572 110.7311 -127.7385 114.3178 -11.3939 5.592 -111.2326 123.5315 127.6447 10.8201 -114.4158 54.2587 175.5071 -66.9461 -53.1125 68.136 -174.3173 117.8732 -128.8475 -1.4967 5.45 118.7293 -113.9199 -114.978 -1.6987 125.6521 -113.2009 5.9636 133.9895 -5.4514 113.713 -118.2611 115.9705 -124.865 3.1608 53.5416 172.8177 -67.3326 -71.516 47.7601 167.6098 -175.4167 -56.1406 63.7091 61.8203 -177.9242 -57.7106 -57.8465 62.409 -177.3774 -178.5486 -58.2931 61.9206 52.8022 -66.8341 172.6415 176.7468 57.1105 -63.4139 -62.7079 177.6558 57.1314 67.9124 -171.6198 -51.7922 -56.0076 64.4603 -175.7122 -176.5696 -56.1018 63.7257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4339 LenP2D= 15271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.70D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00231 0.00242 0.00278 0.00608 0.00707 0.00940 0.02041 0.02769 0.03788 0.04480 0.04639 0.04976 0.04987 0.05131 0.05309 0.05329 0.05438 0.05477 0.05518 0.05525 0.05573 0.05704 0.05803 0.06211 0.06322 0.06545 0.07363 0.08005 0.09501 0.10453 0.13381 0.14573 0.15107 0.15436 0.15855 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16037 0.16154 0.16200 0.16207 0.20367 0.24741 0.25783 0.27933 0.28446 0.28539 0.29394 0.29592 0.30888 0.32025 0.33496 0.33738 0.33770 0.33801 0.33917 0.33933 0.34001 0.34043 0.34208 0.34259 0.34318 0.34376 0.34387 0.34415 0.34459 0.35172 0.37512 0.52016 RFO step: Lambda=-5.78728014D-07. 1 2 3 0.00145972 0.00000489 0.00000000 0.00000485 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.76838 1.87306 2.85225 2.84964 2.82654 2.94514 2.97392 2.89181 2.08632 2.09882 2.10076 2.08927 2.94661 2.92547 2.92586 2.08836 2.08691 2.09448 2.08902 2.08841 2.08886 2.08684 2.09026 2.08848 2.09006 2.08865 2.08688 1.90444 1.59205 2.11688 2.11974 1.91907 2.01853 1.95180 1.51843 2.01546 2.00296 1.54850 2.00256 2.00986 2.04734 1.91379 1.91910 1.53952 2.00562 1.99811 1.92068 2.05621 1.92009 1.98301 1.86883 1.86687 1.91247 1.91314 1.91827 1.92961 1.92015 1.94201 1.89598 1.89288 1.88188 1.94633 1.92185 1.94618 1.87942 1.88808 1.87940 1.92180 1.93881 1.93127 1.88862 1.89946 1.88264 1.93976 1.93115 1.92113 1.88248 1.88818 1.89990 3.06177 -1.53778 0.79853 -0.29585 -2.38438 1.64446 -2.54004 1.65462 -0.59973 0.29298 -1.64996 2.38584 2.53497 0.59203 -1.65535 0.99657 3.11057 -1.11691 -0.98669 1.12731 -3.10017 2.31230 -1.92261 0.28197 0.28347 2.33175 -1.74686 -1.74249 0.30579 2.51037 -2.21638 -0.19308 2.02669 -0.28381 1.73949 -2.32392 1.75396 -2.50592 -0.28615 0.99074 3.08488 -1.11381 -1.22119 0.87295 2.95743 -2.94856 -0.85442 1.23007 1.07292 -3.12499 -1.03983 -1.01646 1.06881 -3.12921 -3.12292 -1.03765 1.04751 0.99410 -1.09783 3.09471 -3.13104 1.06021 -1.03044 -1.02770 -3.11963 1.07290 1.10800 -3.08419 -0.98355 -1.04921 1.04179 -3.14076 3.13104 -1.06115 1.03949 0.00009 0.00016 -0.00003 0.00002 -0.00005 0.00001 0.00005 0.00015 0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00008 0.00004 0.00002 -0.00003 0.00004 0.00003 0.00007 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00005 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00008 0.00004 0.00005 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00004 -0.00009 -0.00009 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00021 0.00023 -0.00004 0.00001 -0.00017 0.00005 0.00009 0.00001 0.00015 -0.00005 0.00001 0.00011 0.00006 0.00008 0.00011 0.00005 -0.00001 0.00012 0.00011 0.00014 0.00006 0.00000 0.00007 0.00010 0.00006 0.00006 0.00001 -0.00038 0.00028 -0.00010 -0.00013 0.00009 0.00002 -0.00018 0.00021 0.00013 -0.00016 -0.00023 -0.00008 0.00004 0.00007 0.00011 0.00005 -0.00026 -0.00007 0.00010 0.00025 -0.00015 0.00008 -0.00017 -0.00010 -0.00001 0.00006 0.00009 0.00013 -0.00020 -0.00018 -0.00023 0.00028 0.00017 0.00018 -0.00004 -0.00013 -0.00006 0.00002 0.00015 0.00008 -0.00014 -0.00011 -0.00006 0.00014 0.00019 -0.00001 -0.00003 -0.00009 -0.00014 -0.00002 0.00013 0.00017 -0.00108 -0.00078 -0.00118 0.00001 0.00007 0.00003 0.00000 0.00006 0.00002 -0.00001 -0.00016 -0.00030 0.00002 -0.00012 -0.00026 -0.00001 -0.00011 -0.00001 -0.00022 -0.00032 -0.00023 0.00009 -0.00012 0.00011 -0.00002 -0.00023 0.00000 0.00002 -0.00019 0.00004 -0.00017 -0.00032 -0.00010 0.00003 -0.00012 0.00010 0.00025 0.00011 0.00033 0.00009 0.00020 0.00016 0.00002 0.00013 0.00009 -0.00023 -0.00012 -0.00016 -0.00057 -0.00065 -0.00068 -0.00037 -0.00046 -0.00049 -0.00063 -0.00072 -0.00075 0.00137 0.00136 0.00148 0.00114 0.00113 0.00125 0.00137 0.00136 0.00148 -0.00103 -0.00114 -0.00108 -0.00087 -0.00098 -0.00092 -0.00108 -0.00119 -0.00113 -0.00054 0.00013 -0.00005 0.00007 0.00021 0.00010 0.00034 0.00066 0.00009 -0.00010 -0.00008 0.00004 0.00013 0.00019 0.00005 0.00007 -0.00010 0.00010 0.00004 0.00014 0.00001 -0.00003 0.00000 0.00008 0.00001 0.00007 -0.00001 0.00011 -0.00037 -0.00017 -0.00014 0.00010 0.00003 0.00046 -0.00048 0.00013 -0.00043 0.00048 -0.00049 0.00028 -0.00087 0.00076 -0.00005 0.00035 0.00042 -0.00042 0.00087 -0.00114 -0.00001 0.00007 0.00009 0.00004 0.00010 -0.00009 -0.00021 0.00003 -0.00006 -0.00041 0.00020 0.00015 0.00010 -0.00009 0.00001 0.00002 -0.00001 0.00001 0.00007 -0.00009 -0.00019 0.00003 0.00014 0.00022 -0.00010 -0.00015 -0.00002 -0.00012 -0.00009 0.00017 0.00021 -0.00688 -0.00738 -0.00751 -0.00004 0.00082 0.00110 0.00052 0.00137 0.00165 0.00001 -0.00120 -0.00118 -0.00057 -0.00177 -0.00176 -0.00154 -0.00131 -0.00150 -0.00070 -0.00048 -0.00066 -0.00012 -0.00062 -0.00072 0.00002 -0.00049 -0.00059 0.00072 0.00021 0.00012 0.00011 0.00083 0.00065 -0.00001 0.00071 0.00053 -0.00017 0.00054 0.00037 -0.00050 -0.00026 -0.00044 -0.00116 -0.00093 -0.00110 -0.00041 -0.00017 -0.00035 -0.00109 -0.00115 -0.00104 -0.00131 -0.00137 -0.00127 -0.00106 -0.00111 -0.00101 -0.00147 -0.00146 -0.00124 -0.00127 -0.00127 -0.00104 -0.00145 -0.00145 -0.00122 -0.00008 -0.00030 -0.00012 -0.00013 -0.00035 -0.00018 -0.00006 -0.00028 -0.00011 -0.00034 0.00036 -0.00008 0.00008 0.00005 0.00015 0.00044 0.00068 0.00024 -0.00015 -0.00007 0.00015 0.00018 0.00027 0.00016 0.00011 -0.00011 0.00022 0.00015 0.00028 0.00006 -0.00002 0.00007 0.00018 0.00007 0.00013 0.00000 -0.00027 -0.00008 -0.00027 -0.00027 0.00019 0.00005 0.00028 -0.00027 0.00026 -0.00058 0.00025 -0.00057 0.00032 -0.00081 0.00087 0.00001 0.00010 0.00035 -0.00032 0.00112 -0.00129 0.00007 -0.00010 -0.00001 0.00003 0.00015 0.00001 -0.00008 -0.00017 -0.00024 -0.00064 0.00048 0.00033 0.00028 -0.00014 -0.00012 -0.00005 0.00002 0.00016 0.00015 -0.00023 -0.00029 -0.00003 0.00027 0.00040 -0.00011 -0.00018 -0.00011 -0.00026 -0.00011 0.00031 0.00038 -0.00796 -0.00816 -0.00869 -0.00003 0.00089 0.00113 0.00052 0.00143 0.00167 0.00000 -0.00135 -0.00147 -0.00055 -0.00190 -0.00202 -0.00155 -0.00142 -0.00151 -0.00093 -0.00080 -0.00089 -0.00003 -0.00074 -0.00061 -0.00001 -0.00072 -0.00058 0.00074 0.00002 0.00016 -0.00006 0.00051 0.00055 0.00002 0.00059 0.00063 0.00008 0.00065 0.00069 -0.00041 -0.00007 -0.00028 -0.00114 -0.00080 -0.00101 -0.00063 -0.00029 -0.00050 -0.00166 -0.00180 -0.00173 -0.00169 -0.00183 -0.00176 -0.00168 -0.00183 -0.00176 -0.00010 -0.00011 0.00024 -0.00013 -0.00014 0.00021 -0.00008 -0.00009 0.00026 -0.00110 -0.00143 -0.00120 -0.00100 -0.00133 -0.00110 -0.00114 -0.00147 -0.00124 2.76804 1.87342 2.85217 2.84972 2.82659 2.94529 2.97436 2.89248 2.08656 2.09867 2.10069 2.08942 2.94679 2.92573 2.92602 2.08847 2.08679 2.09470 2.08917 2.08869 2.08892 2.08681 2.09033 2.08866 2.09013 2.08878 2.08687 1.90417 1.59196 2.11661 2.11947 1.91925 2.01858 1.95208 1.51817 2.01572 2.00237 1.54875 2.00198 2.01018 2.04653 1.91466 1.91910 1.53962 2.00596 1.99779 1.92181 2.05491 1.92016 1.98291 1.86882 1.86689 1.91262 1.91314 1.91819 1.92944 1.91992 1.94137 1.89646 1.89320 1.88216 1.94619 1.92173 1.94613 1.87943 1.88823 1.87955 1.92157 1.93852 1.93124 1.88890 1.89986 1.88253 1.93958 1.93104 1.92087 1.88237 1.88849 1.90027 3.05381 -1.54594 0.78984 -0.29588 -2.38349 1.64559 -2.53953 1.65605 -0.59806 0.29297 -1.65132 2.38436 2.53443 0.59014 -1.65737 0.99502 3.10914 -1.11842 -0.98762 1.12650 -3.10106 2.31226 -1.92336 0.28136 0.28347 2.33103 -1.74744 -1.74175 0.30581 2.51053 -2.21644 -0.19257 2.02725 -0.28379 1.74008 -2.32328 1.75404 -2.50527 -0.28546 0.99034 3.08482 -1.11409 -1.22234 0.87215 2.95642 -2.94919 -0.85471 1.22957 1.07126 -3.12680 -1.04156 -1.01815 1.06698 -3.13097 -3.12461 -1.03948 1.04576 0.99401 -1.09793 3.09495 -3.13118 1.06007 -1.03023 -1.02778 -3.11972 1.07316 1.10689 -3.08562 -0.98475 -1.05021 1.04046 3.14133 3.12990 -1.06262 1.03825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000035 0.006874 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507056e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 27 4 5 6 4 5 7 11 12 13 14 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 1.465 0.9912 1.5093 1.508 1.4957 1.5585 1.5737 1.5303 1.104 1.1106 1.1117 1.1056 1.5593 1.5481 1.5483 1.1051 1.1043 1.1084 1.1055 1.1051 1.1054 1.1043 1.1061 1.1052 1.106 1.1053 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 4 4 5 1 1 1 4 4 5 2 2 2 3 3 11 2 2 2 3 3 13 2 2 2 8 8 9 3 3 3 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 5 6 6 4 5 7 5 7 7 3 11 12 11 12 12 3 13 14 13 14 14 8 9 10 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.1162 91.2176 121.2883 121.4522 109.9544 115.6534 111.8301 86.9997 115.4776 114.761 88.7225 114.738 115.1563 117.3039 109.6519 109.9561 88.208 114.9135 114.483 110.047 117.8119 110.013 113.6181 107.0762 106.9635 109.5762 109.6148 109.9088 110.5584 110.0167 111.2692 108.6317 108.4539 107.824 111.5162 110.1141 111.5076 107.6826 108.1788 107.6818 110.111 111.0858 110.6535 108.2102 108.8308 107.8672 111.1399 110.6467 110.0728 107.8583 108.1848 108.856 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 4 5 7 3 11 12 3 11 12 3 13 14 3 13 14 8 9 10 8 9 10 2 11 12 2 11 12 2 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 175.4267 -88.1084 45.7525 -16.9511 -136.6149 94.2206 -145.5337 94.8025 -34.362 16.7863 -94.536 136.6984 145.2434 33.921 -94.8446 57.0991 178.2223 -63.9941 -56.5333 64.5899 -177.6265 132.4847 -110.1575 16.1555 16.2418 133.5995 -100.0875 -99.8374 17.5203 143.8333 -126.9894 -11.0627 116.121 -16.2611 99.6656 -133.1508 100.4944 -143.5789 -16.3952 56.7654 176.7509 -63.8169 -69.9693 50.0161 169.4484 -168.9399 -48.9544 70.4778 61.4735 -179.0489 -59.5779 -58.2391 61.2384 -179.2905 -178.9304 -59.4528 60.0182 56.958 -62.9008 177.3136 -179.3954 60.7458 -59.0398 -58.8827 -178.7415 61.4729 63.4835 -176.7111 -56.3534 -60.1152 59.6902 180.0479 179.3954 -60.7992 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161981 0.000000 1.428198 2.171589 0.000000 2.400236 1.514248 1.553590 0.000000 2.477351 1.513845 1.559541 2.165437 0.000000 3.987268 1.499632 3.404534 2.575217 2.576064 0.000000 2.429702 3.307891 1.510883 2.634014 2.623670 4.722380 0.000000 3.668842 2.550768 3.670341 3.090018 3.081593 1.542434 5.164239 0.000000 5.045840 2.442454 4.367740 3.863555 3.082216 1.542057 5.544625 2.521218 0.000000 4.986669 2.442278 4.355304 3.068369 3.862724 1.542082 5.542830 2.520807 2.524502 0.000000 3.249720 2.163665 2.261874 1.099214 2.970557 3.268815 2.776883 4.023811 4.487504 3.353250 0.000000 2.436072 2.237659 2.231874 1.101715 2.914073 2.731478 3.420562 2.773107 4.213216 3.031476 1.793498 0.000000 2.560981 2.232715 2.242122 2.914565 1.099085 2.727281 3.411509 2.757011 3.045705 4.206474 3.877441 3.363019 0.000000 3.344480 2.158988 2.268885 2.967814 1.099192 3.266414 2.761682 4.011999 3.361665 4.488363 3.513299 3.875767 1.791348 0.000000 2.664366 4.043575 2.163915 3.006242 3.560658 5.399177 1.097969 5.722542 6.398058 6.048157 2.963432 3.565159 4.289433 3.833975 0.000000 3.380585 3.291651 2.165438 2.837399 2.876999 4.788383 1.099283 5.533635 5.485302 5.458394 2.653373 3.807576 3.854083 2.720590 1.768574 0.000000 2.784375 3.998094 2.176252 3.565055 2.947770 5.360932 1.095211 5.709020 5.991071 6.361982 3.835449 4.316546 3.524391 2.863087 1.772753 1.764490 0.000000 3.366188 2.852783 3.544672 3.444515 2.812085 2.198105 5.016003 1.094756 2.767566 3.489993 4.490575 3.266326 2.127730 3.706930 5.653431 5.503492 5.362294 0.000000 4.700802 3.492887 4.762889 4.094131 4.108024 2.190725 6.255056 1.093280 2.796096 2.762348 4.949676 3.681761 3.703549 4.966872 6.799939 6.595477 6.794999 1.764741 0.000000 3.233744 2.821442 3.472350 2.780682 3.373650 2.197784 4.954773 1.095799 3.490269 2.798792 3.694244 2.110855 3.182434 4.423200 5.315483 5.432304 5.592170 1.757801 1.765754 0.000000 5.568380 2.631981 4.644164 4.107373 3.357749 2.186864 5.600362 3.484313 1.097266 2.796671 4.504206 4.656733 3.596259 3.341906 6.491285 5.326426 6.061856 3.769590 3.815261 4.346680 0.000000 4.856384 2.762831 4.282130 4.170179 2.822701 2.199085 5.423588 2.763825 1.093727 3.492804 4.924955 4.575293 2.502801 2.990229 6.356739 5.465861 5.677268 2.558999 3.130051 3.773094 1.763769 0.000000 5.887407 3.409293 5.343162 4.727285 4.112328 2.188467 6.586585 2.801912 1.093476 2.755444 5.343830 4.901633 3.940500 4.438494 7.401041 6.551852 7.046543 3.148648 2.633289 3.819346 1.770337 1.766433 0.000000 4.753657 2.771697 4.268911 2.816739 4.169479 2.199117 5.432273 2.754626 3.492494 1.093926 2.998803 2.485836 4.563100 4.929543 5.746815 5.433600 6.346526 3.782082 3.064365 2.584940 3.816843 4.358185 3.758833 0.000000 5.843754 3.408270 5.336333 4.104731 4.727601 2.188740 6.586694 2.810354 2.747684 1.093492 4.432988 3.937260 4.897950 5.342327 7.103069 6.528243 7.366746 3.808228 2.607613 3.209974 3.114248 3.757962 2.525466 1.766061 0.000000 5.502262 2.624529 4.620963 3.325195 4.105541 2.187355 5.586085 3.483789 2.805653 1.097256 3.308308 3.563796 4.652471 4.506971 6.118724 5.285248 6.431529 4.347930 3.793324 3.787089 2.631274 3.819663 3.139718 1.764371 1.769902 0.000000 0.973901 3.917398 2.005085 3.277813 2.928342 4.788330 2.534594 4.434023 5.688091 5.890480 4.053511 3.404756 2.877028 3.596356 2.747653 3.591822 2.503383 3.945380 5.442395 4.079650 6.194830 5.341771 6.552339 5.711952 6.736014 6.378257 0.000000 2.4396392 0.8158471 0.8012381 -9.90201 -9.88755 -9.86741 -9.86721 -9.86567 -0.94366 -0.84135 -0.72779 -0.67080 -0.62054 -0.61026 -0.59824 -0.59385 -0.51620 -0.46827 -0.45043 -0.41841 -0.40961 -0.38897 -0.38190 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0.000000 1.464962 2.145266 0.000000 2.476568 1.509346 1.558502 0.000000 2.572729 1.507964 1.573733 2.156110 0.000000 4.466223 1.495739 3.523397 2.619217 2.620114 0.000000 2.480951 3.108656 1.530279 2.611989 2.614517 4.602940 0.000000 4.464261 2.556830 4.000888 3.184008 3.181391 1.559278 5.374913 0.000000 5.462044 2.448205 4.420226 3.891672 3.114983 1.548091 5.295593 2.538807 0.000000 5.400973 2.446591 4.407239 3.105157 3.889903 1.548296 5.288871 2.539577 2.534997 0.000000 3.219975 2.211710 2.286124 1.104031 3.080461 3.225866 2.775226 3.990645 4.483873 3.217696 0.000000 2.477462 2.221904 2.196978 1.110646 2.749707 2.851498 3.470596 2.858772 4.290738 3.304590 1.813675 0.000000 2.613543 2.218585 2.216274 2.750938 1.111677 2.847641 3.477769 2.849639 3.311018 4.284441 3.815147 2.935662 0.000000 3.355031 2.208652 2.307065 3.080963 1.105593 3.225093 2.781304 3.986290 3.225251 4.483026 3.835697 3.814980 1.816430 0.000000 2.728460 3.841359 2.179620 2.958802 3.557908 5.301779 1.105111 6.006538 6.170687 5.781009 2.822050 3.675833 4.343748 3.863176 0.000000 3.429447 2.942812 2.172154 2.798151 2.786232 4.391234 1.104345 5.444696 4.917476 4.922412 2.749286 3.842683 3.833842 2.727744 1.794620 0.000000 2.795101 3.852942 2.191052 3.560579 2.972910 5.315053 1.108352 6.015304 5.806466 6.177515 3.861420 4.338555 3.692726 2.845154 1.795870 1.788111 0.000000 4.206107 2.857198 3.922779 3.531866 2.923935 2.217608 5.343924 1.105459 2.788081 3.515201 4.509160 3.229265 2.249776 3.653942 6.068798 5.536331 5.801547 0.000000 5.554727 3.499048 5.095753 4.198839 4.206613 2.199517 6.439354 1.105139 2.791004 2.777155 4.897834 3.841016 3.846860 4.908568 7.070749 6.435347 7.085452 1.784806 0.000000 4.120303 2.842787 3.887426 2.907760 3.500069 2.217438 5.316995 1.105378 3.514470 2.803096 3.648608 2.237756 3.186326 4.479438 5.767957 5.521622 6.043629 1.790631 1.784730 0.000000 5.838891 2.665618 4.605827 4.125278 3.402344 2.188998 5.179849 3.504881 1.104307 2.767930 4.516343 4.751432 3.889616 3.269337 6.058106 4.589699 5.687835 3.809906 3.799662 4.371114 0.000000 5.242255 2.730288 4.323492 4.165066 2.816571 2.202768 5.223334 2.799111 1.106119 3.507928 4.930695 4.547370 2.797987 2.747204 6.196039 4.967961 5.540477 2.592694 3.164555 3.815710 1.790652 0.000000 6.390261 3.423228 5.434693 4.772838 4.147063 2.196574 6.374612 2.778131 1.105178 2.797794 5.327672 5.019301 4.188168 4.292602 7.218478 5.995387 6.903789 3.115375 2.573359 3.803699 1.796880 1.787469 0.000000 5.137154 2.733969 4.307686 2.810513 4.163875 2.203554 5.220873 2.795633 3.508289 1.106012 2.747563 2.789792 4.539088 4.932034 5.519625 4.986646 6.202761 3.821072 3.135730 2.604333 3.786580 4.372190 3.816787 0.000000 6.340588 3.421829 5.425597 4.141068 4.772603 2.196735 6.368794 2.784335 2.792236 1.105267 4.287375 4.188541 5.015565 5.326207 6.879811 5.997622 7.226681 3.801067 2.563846 3.146631 3.130241 3.815185 2.599866 1.787353 0.000000 5.773011 2.658083 4.584690 3.381629 4.120057 2.188705 5.163615 3.505204 2.772929 1.104327 3.247491 3.872828 4.743824 4.513695 5.649038 4.586175 6.058689 4.371188 3.792255 3.818217 2.546681 3.787097 3.146781 1.790296 1.797251 0.000000 0.991179 4.020680 2.019801 3.338759 2.984461 5.219421 2.569330 5.251398 6.042259 6.247946 4.029452 3.458404 2.992066 3.504335 2.838587 3.612034 2.475575 4.852661 6.338783 5.004597 6.366768 5.683302 7.008961 6.060248 7.195107 6.554397 0.000000 2.3937631 0.7747485 0.7572820 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4327 LenP2D= 15185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.15D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.083944930176 -444.171977279979 -0.088032349803 -444.369292700466 -0.197315420487 -444.374145770565 -0.004853070099 -444.377359763514 -0.003213992948 -444.377385792570 -0.000026029056 -444.377389414514 -0.000003621945 -444.377389949285 -0.000000534771 -444.377390058568 -0.000000109282 -444.377390108983 -0.000000050416 -444.377390146317 -0.000000037334 -444.377390147416 -0.000000001099 -444.377390147453 -0.000000000037 -444.377390147468 -0.000000000015 -444.377390147 14 4.425278603845e+02 -2.231932604476e+03 7.465766128012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.02975371e-01 5.63470645e-02 4.02355750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000471712 -0.026304504 -0.009707540 -0.004764200 -0.008625236 0.001171936 -0.006280033 0.004524521 0.000321218 -0.001837434 0.010755426 -0.002160547 -0.003518449 0.014314182 -0.001063121 -0.003948802 0.007138719 -0.000912935 0.001845602 0.009751939 -0.005705415 0.003173156 -0.002360898 -0.000196247 -0.000299045 0.003487200 -0.002625664 -0.000436085 0.003782764 0.000949923 0.003216762 0.000988868 -0.003870641 0.001333128 -0.003551263 0.001963151 0.000428364 -0.005617455 0.000666450 0.002706448 0.002860848 0.004285938 0.002401897 -0.002609114 -0.004080976 -0.001823536 0.003397503 0.000060748 0.003227433 -0.001024532 0.007932015 0.002221112 -0.000988338 0.006482317 -0.007723774 -0.002309098 -0.000230768 0.002760468 -0.002388284 -0.004730751 0.000411186 0.004833260 -0.002461055 0.004228915 -0.002528742 0.006656328 -0.006726613 -0.004502875 0.000046063 0.004601754 -0.004337082 -0.005093453 -0.006677151 -0.004264647 0.000847118 0.000379632 0.005371303 0.000984799 0.010627555 0.000205533 0.010471106 0.026304504 0.005509983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.384341393731 -444.384379685623 -0.000038291892 -444.384379650563 0.000000035059 -444.384379819841 -0.000000169277 -444.384379824338 -0.000000004497 -444.384379826067 -0.000000001729 -444.384379826095 -0.000000000028 -444.384379826088 0.000000000007 -444.384379826 8 4.421055961624e+02 -2.215271092428e+03 7.384613872460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756530 -13.976636 -9.957722 -9.930723 -9.908679 -9.907884 -9.888361 -9.874739 -9.874590 -9.874256 -0.928291 -0.843832 -0.730321 -0.664602 -0.619074 -0.610546 -0.597350 -0.592512 -0.507423 -0.470091 -0.444343 -0.419792 -0.405936 -0.385615 -0.380241 -0.373681 -0.366617 -0.360297 -0.334738 -0.331357 -0.324322 -0.314482 -0.309800 -0.302865 -0.289619 -0.278667 -0.272892 -0.262144 -0.214965 -0.156242 0.039832 0.065734 0.087702 0.099036 0.104492 0.115596 0.121536 0.124768 0.127186 0.132984 0.142100 0.147658 0.157978 0.158558 0.169237 0.173307 0.178158 0.181769 0.190751 0.197217 0.202740 0.211400 0.220213 0.236229 0.240751 0.248810 0.272287 0.285053 0.288601 0.293509 0.298179 0.319693 0.325327 0.339311 0.344204 0.358010 0.368481 0.387115 0.398002 0.405575 0.415291 0.435685 0.465063 0.470611 0.484014 0.493786 0.508433 0.527644 0.547435 0.565603 0.642956 0.680004 0.722262 0.765272 0.789887 0.843063 0.856705 0.869405 0.912627 0.923415 0.950669 0.956884 0.976693 0.992566 1.021681 1.042119 1.045642 1.087935 1.100513 1.114217 1.118197 1.130051 1.156295 1.158725 1.185231 1.217756 1.245001 1.255426 1.268874 1.286604 1.331380 1.340835 1.594287 1.728149 22.472485 22.521087 22.598562 22.632642 22.642704 22.655036 22.658244 22.672727 31.560688 41.533513 29.117968 22.048549 15.960688 15.962174 15.956940 15.956727 15.955888 15.956328 15.956155 15.956189 2.473899 1.716254 1.440453 1.545700 1.328995 1.342102 1.447875 1.539676 1.681751 1.261657 1.380247 1.153413 1.140474 1.163092 1.132392 1.080339 1.091919 1.113984 1.063744 1.082206 1.184976 1.185903 1.098350 1.506166 1.400890 1.529321 1.465563 1.750584 2.196785 1.726484 1.417619 1.318885 1.348945 1.442107 1.409986 0.992632 1.215156 1.115356 1.338536 1.146493 1.390516 1.345558 1.152741 1.250663 0.903048 0.989186 1.039104 1.253212 1.015624 1.415844 1.249458 1.304344 1.315635 1.334567 1.504365 1.365221 1.573453 1.642625 1.381281 1.387782 1.130318 1.738627 2.108944 1.196862 1.691608 1.853989 2.098439 0.952633 2.540252 2.330844 2.673968 2.210094 2.341721 2.243471 1.981795 2.207170 2.337356 1.714337 1.924349 1.877168 2.063595 2.141215 2.417264 2.492889 2.455387 2.589336 2.657728 3.058221 2.923648 2.952022 3.162368 3.125712 2.821711 2.979592 2.737753 2.703133 2.661824 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H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85943 0.94736 0.90973 1.09910 1.12033 1.21781 0.31220 0.41033 0.43579 1.15953 0.83071 0.83763 0.78979 0.88786 1.20507 0.88144 0.06108 0.36819 0.09851 1.17452 0.81394 0.75048 0.46220 0.83544 0.77281 0.87763 0.01971 -0.00848 0.07819 1.17437 0.81412 0.73730 0.64063 0.79446 0.93700 0.88875 0.07315 0.23349 0.14105 1.17438 0.81413 0.73605 0.64336 0.80628 0.94464 0.86457 0.07710 0.24431 0.12398 1.17448 0.81407 0.74059 0.44652 0.78547 0.85549 0.87949 -0.00693 0.02267 -0.00948 1.17424 0.81431 0.72611 0.69770 0.90855 0.89069 0.91911 0.21419 0.18226 0.23327 1.17426 0.81429 0.72418 0.69335 0.91594 0.87222 0.91663 0.21555 0.14672 0.23032 1.17426 0.81425 0.72576 0.70100 0.90299 0.91191 0.88911 0.19810 0.21835 0.17624 1.17426 0.81425 0.72573 0.70139 0.90699 0.92257 0.87472 0.20354 0.23809 0.15036 0.51765 0.26381 0.51032 0.27933 0.51083 0.29175 0.51740 0.26885 0.50841 0.25666 0.50719 0.24931 0.50996 0.28402 0.51181 0.27831 0.51002 0.27535 0.51162 0.27486 0.50972 0.26393 0.51261 0.26896 0.51040 0.28477 0.51254 0.26725 0.51038 0.28483 0.50967 0.26385 0.48991 0.17972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.444438 -0.119814 0.223548 -0.434311 -0.428810 0.297621 -0.760432 -0.703459 -0.711970 -0.711898 0.218544 0.210344 0.197413 0.213753 0.234926 0.243499 0.206016 0.209881 0.214626 0.213518 0.226348 0.218428 0.204823 0.220204 0.204787 0.226479 0.330372 0.00000 1.58432475e-01 2.45657962e-01 3.90826722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4027 0.6244 0.9934 1.2405 -58.3937 -67.3936 -61.5371 4.0549 3.8129 -0.6100 4.0477 -4.9521 0.9044 4.0549 3.8129 -0.6100 28.1800 10.7728 -3.9421 -0.8646 5.7171 12.5899 11.0238 0.5481 -1.4010 -3.7768 -1455.1490 -417.2736 -374.3493 -46.4386 37.9081 -53.2958 -0.1667 -15.4295 -2.9781 -346.3909 -318.1240 -127.2527 -16.2933 -0.0967 -18.3131 0 -444.3843798 8.97E-9 7.488E-5 3.0094015,-3.6817636,0.6723621,3.0147156,2.8348328,-0.4535556 C01 [X(C8H17N1O1)] 0.1584325 0.245658 0.3908267 @ -0.000170222 -0.000207964 -0.000019776 -0.000053467 0.000076874 -0.000061023 0.000051873 0.000116855 -0.000077197 -0.000041852 -0.000221971 0.000139946 -0.000091398 -0.000216733 0.000005003 0.000064536 -0.000018508 0.000000393 0.000073755 0.000267603 -0.000038064 0.000084739 -0.000050730 -0.000042687 -0.000056635 0.000137180 0.000049247 -0.000017534 0.000074003 -0.000075449 0.000018614 0.000066763 -0.000006643 -0.000030642 0.000021646 -0.000019031 -0.000024754 0.000052945 0.000028102 0.000056168 0.000070757 -0.000035414 0.000004780 -0.000036082 -0.000015040 -0.000012351 -0.000038984 0.000011231 -0.000004053 -0.000030731 0.000057560 0.000007551 0.000009902 0.000037550 -0.000064966 -0.000005220 0.000014759 0.000027404 0.000006024 -0.000020328 0.000024298 -0.000024515 -0.000023928 0.000011994 -0.000028436 0.000007185 -0.000030578 -0.000044704 0.000016104 0.000002265 -0.000038780 0.000005557 -0.000012073 -0.000047989 0.000008608 0.000009903 -0.000006578 0.000029573 0.000172645 0.000117372 0.000023762 126.0917 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000288949 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20607.inp" -scrdir="/scratch/" chk=000288949-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288949 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000288 0.000096 0.055264 0.018967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.734337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.3197305265 134 308 134 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328626 0.000000 1.464963 2.145266 0.000000 2.476568 1.509347 1.558502 0.000000 2.572729 1.507964 1.573732 2.156110 0.000000 4.466224 1.495739 3.523397 2.619217 2.620114 0.000000 2.480951 3.108656 1.530279 2.611989 2.614517 4.602941 0.000000 4.464260 2.556829 4.000887 3.184008 3.181391 1.559278 5.374913 0.000000 5.462044 2.448204 4.420225 3.891671 3.114982 1.548090 5.295593 2.538807 0.000000 5.400972 2.446591 4.407238 3.105157 3.889902 1.548295 5.288871 2.539577 2.534996 0.000000 3.219975 2.211709 2.286124 1.104031 3.080461 3.225865 2.775226 3.990644 4.483872 3.217696 0.000000 2.477462 2.221904 2.196978 1.110647 2.749707 2.851499 3.470597 2.858773 4.290738 3.304591 1.813675 0.000000 2.613543 2.218585 2.216274 2.750938 1.111677 2.847642 3.477769 2.849639 3.311018 4.284441 3.815147 2.935662 0.000000 3.355032 2.208652 2.307065 3.080963 1.105594 3.225093 2.781304 3.986290 3.225250 4.483026 3.835696 3.814980 1.816430 0.000000 2.728461 3.841359 2.179621 2.958802 3.557908 5.301779 1.105112 6.006538 6.170687 5.781009 2.822050 3.675833 4.343748 3.863176 0.000000 3.429448 2.942812 2.172154 2.798152 2.786232 4.391234 1.104345 5.444696 4.917475 4.922412 2.749286 3.842683 3.833842 2.727744 1.794620 0.000000 2.795101 3.852942 2.191053 3.560579 2.972910 5.315054 1.108351 6.015304 5.806466 6.177515 3.861420 4.338555 3.692726 2.845154 1.795871 1.788111 0.000000 4.206106 2.857197 3.922779 3.531866 2.923935 2.217608 5.343924 1.105459 2.788081 3.515200 4.509159 3.229265 2.249776 3.653942 6.068798 5.536331 5.801547 0.000000 5.554728 3.499048 5.095753 4.198840 4.206614 2.199518 6.439354 1.105140 2.791005 2.777156 4.897834 3.841016 3.846861 4.908568 7.070749 6.435347 7.085453 1.784806 0.000000 4.120303 2.842786 3.887425 2.907760 3.500069 2.217437 5.316995 1.105377 3.514469 2.803095 3.648607 2.237756 3.186326 4.479438 5.767956 5.521622 6.043629 1.790630 1.784731 0.000000 5.838891 2.665618 4.605827 4.125278 3.402343 2.188998 5.179849 3.504881 1.104307 2.767930 4.516343 4.751433 3.889615 3.269336 6.058106 4.589698 5.687834 3.809906 3.799663 4.371114 0.000000 5.242256 2.730288 4.323492 4.165067 2.816571 2.202768 5.223334 2.799112 1.106119 3.507928 4.930695 4.547371 2.797987 2.747204 6.196040 4.967962 5.540477 2.592695 3.164555 3.815709 1.790652 0.000000 6.390261 3.423227 5.434693 4.772838 4.147062 2.196574 6.374612 2.778132 1.105178 2.797795 5.327671 5.019302 4.188168 4.292602 7.218478 5.995387 6.903788 3.115375 2.573359 3.803699 1.796880 1.787468 0.000000 5.137155 2.733969 4.307687 2.810513 4.163874 2.203554 5.220873 2.795633 3.508289 1.106012 2.747563 2.789793 4.539088 4.932033 5.519625 4.986646 6.202762 3.821072 3.135731 2.604334 3.786580 4.372190 3.816788 0.000000 6.340587 3.421829 5.425597 4.141068 4.772602 2.196734 6.368794 2.784335 2.792235 1.105267 4.287374 4.188542 5.015565 5.326206 6.879811 5.997622 7.226681 3.801067 2.563846 3.146630 3.130241 3.815185 2.599867 1.787353 0.000000 5.773012 2.658083 4.584691 3.381629 4.120057 2.188704 5.163616 3.505204 2.772928 1.104327 3.247491 3.872829 4.743824 4.513695 5.649039 4.586176 6.058689 4.371187 3.792255 3.818216 2.546682 3.787097 3.146781 1.790295 1.797251 0.000000 0.991179 4.020680 2.019800 3.338759 2.984461 5.219422 2.569330 5.251398 6.042258 6.247945 4.029452 3.458404 2.992065 3.504335 2.838587 3.612033 2.475575 4.852660 6.338783 5.004597 6.366768 5.683302 7.008961 6.060248 7.195106 6.554397 0.000000 C8H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,10,7,4,5,6,3,2,1/E:(1,2,3)(5,6)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2s3;s2;s3;s6;s6;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3937630 0.7747485 0.7572820 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= 4465 NPrTT= 21997 LenC2= 4327 LenP2D= 15185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.15D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.102585352065 -444.184779840533 -0.082194488467 -444.375572636070 -0.190792795537 -444.380530552914 -0.004957916844 -444.384130787297 -0.003600234384 -444.384149477068 -0.000018689771 -444.384153896042 -0.000004418974 -444.384331691355 -0.000177795314 -444.384331864550 -0.000000173195 -444.384331919837 -0.000000055287 -444.384331969347 -0.000000049510 -444.384331970581 -0.000000001234 -444.384331970636 -0.000000000055 -444.384331970635 0.000000000001 -444.384331971 14 4.421058886230e+02 -2.215271623708e+03 7.384616725878e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 402653184 MDV= 361668342 LenX= 361668342 LenY= 361649945 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148495. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 8.85D+01 1.85D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 7.89D+00 3.41D-01. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 1.05D-02 1.09D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 2.45D-06 1.71D-04. 34 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 8.76D-11 1.42D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 5.84D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.184 -0.343 86.922 -1.902 0.186 90.197 157.068 3.696 141.865 -3.522 1.554 148.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.300S 2018-04-13T23:52:05.000+02:00 -18.75652 -13.97660 -9.95772 -9.93072 -9.90867 -9.90788 -9.88836 -9.87474 -9.87459 -9.87425 -0.92829 -0.84382 -0.73032 -0.66460 -0.61907 -0.61054 -0.59735 -0.59251 -0.50742 -0.47009 -0.44434 -0.41979 -0.40593 -0.38561 -0.38024 -0.37368 -0.36662 -0.36029 -0.33473 -0.33136 -0.32432 -0.31448 -0.30980 -0.30286 -0.28961 -0.27866 -0.27289 -0.26214 -0.21496 -0.15622 0.03984 0.06574 0.08771 0.09904 0.10451 0.11560 0.12153 0.12477 0.12719 0.13298 0.14210 0.14766 0.15798 0.15857 0.16924 0.17331 0.17817 0.18177 0.19078 0.19722 0.20275 0.21141 0.22022 0.23624 0.24075 0.24881 0.27229 0.28506 0.28860 0.29351 0.29818 0.31970 0.32533 0.33932 0.34423 0.35801 0.36852 0.38712 0.39802 0.40560 0.41529 0.43572 0.46508 0.47063 0.48401 0.49378 0.50845 0.52764 0.54743 0.56561 0.64295 0.68001 0.72227 0.76529 0.78992 0.84309 0.85673 0.86942 0.91263 0.92344 0.95068 0.95688 0.97670 0.99256 1.02169 1.04213 1.04566 1.08794 1.10052 1.11422 1.11820 1.13005 1.15630 1.15873 1.18523 1.21776 1.24500 1.25543 1.26889 1.28659 1.33136 1.34083 1.59431 1.72815 22.47249 22.52109 22.59856 22.63264 22.64270 22.65504 22.65824 22.67273 31.56073 41.53352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.444460 -0.119672 0.223554 -0.434446 -0.428695 0.297247 -0.760359 -0.703261 -0.711877 -0.711802 0.218540 0.210348 0.197378 0.213759 0.234897 0.243488 0.206000 0.209815 0.214629 0.213506 0.226339 0.218417 0.204811 0.220215 0.204787 0.226480 0.330361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.114098 -0.119672 0.223554 -0.005558 -0.017558 0.297247 -0.075973 -0.065311 -0.062309 -0.060321 0.00000 1.87473316e-01 -2.04665739e-01 -4.01490729e-01 1.12183561e+02 -3.43171525e-01 8.69218803e+01 -1.90174591e+00 1.85689479e-01 9.01973410e+01 -22.4240 -10.0037 -0.0008 -0.0005 -0.0003 10.8427 54.3483 60.1675 156.8061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9193 59.9159 156.7800 164.2662 217.9233 229.6610 253.7826 255.2746 266.9872 286.3689 303.8272 328.7100 347.1366 383.5559 411.9902 428.6090 462.2834 500.6037 548.9654 682.3008 781.8279 861.2323 888.6871 896.5156 915.6172 922.7083 940.1705 947.0616 958.5169 1000.1282 1013.2137 1050.2127 1064.1812 1084.6892 1098.1161 1125.9505 1176.1138 1218.1306 1238.3444 1243.0132 1247.0660 1266.4938 1282.8256 1358.3702 1365.2145 1370.4499 1385.8581 1394.0014 1449.3798 1458.5829 1460.8544 1464.0442 1468.1969 1473.2472 1475.0900 1480.4155 1484.7072 1495.8803 2939.6197 2962.1142 2969.7196 2976.5294 2977.1952 2983.0311 3026.1351 3043.9250 3062.4392 3068.9355 3071.7404 3075.6590 3078.7801 3084.6858 3089.0868 3090.9232 3550.2576 2.5681 2.9656 1.1605 2.4200 1.6200 1.3120 1.0891 1.2082 1.1663 2.1135 2.2123 2.4850 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