Gaussian 09 GINC-KIMIK2032 CBGUSER 000192172 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10571.inp" -scrdir="/scratch/" chk=000192172.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 000192172 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 3 6 23 3 4 7 8 13 14 5 9 6 10 15 16 17 18 19 20 21 22 11 24 12 25 12 26 27 1.4907 1.4935 1.0267 1.5571 1.5253 1.5377 1.5413 1.1108 1.1107 1.4058 1.4044 1.5088 1.4054 1.1147 1.1177 1.0937 1.0932 1.1005 1.0951 1.0946 1.0956 1.3954 1.0896 1.3946 1.0881 1.3988 1.0876 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 13 2 2 5 4 4 6 1 1 1 5 5 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 11 5 5 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 23 23 4 7 8 7 8 8 2 13 14 13 14 14 5 9 9 6 10 10 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 24 24 12 25 25 12 26 26 11 27 27 111.8962 109.2095 108.8754 110.032 110.0253 107.3931 108.3898 110.9056 110.0966 109.8877 107.7137 113.1068 109.4607 109.5114 107.0605 121.0069 120.0618 118.9019 122.5104 119.9615 117.5261 113.0375 112.8377 105.9338 108.6134 109.3017 106.8678 111.8174 111.7415 110.155 108.0773 107.5761 107.2736 111.5804 111.4494 111.4873 107.9115 107.3358 106.8369 120.9777 119.6758 119.3462 120.4938 119.9124 119.5932 119.8868 120.0507 120.0623 119.7705 120.1031 120.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 23 23 23 3 3 3 23 23 23 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 9 9 2 2 5 5 4 4 4 10 10 10 4 4 6 6 4 4 24 24 5 5 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 13 14 2 13 14 5 15 16 5 15 16 1 13 14 1 13 14 1 13 14 5 9 5 9 5 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 10 6 10 11 24 11 24 1 15 16 1 15 16 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -65.3916 175.4341 57.3265 173.9939 54.8197 -63.288 43.9963 -79.7441 163.6625 164.8049 41.0646 -75.5289 51.7899 169.8881 -73.0263 -67.5698 50.5284 167.614 172.6015 -69.3002 47.7853 -21.0848 160.9083 99.2676 -78.7393 -139.7614 42.2316 175.5913 -63.1112 56.0256 55.2347 176.5322 -64.331 -66.2353 55.0622 174.199 -67.7438 52.9695 172.2516 52.5151 173.2283 -67.4896 172.4731 -66.8137 52.4684 1.5115 -179.0153 179.5411 -0.9857 179.0323 -0.781 0.9835 -178.8297 -12.1341 113.8993 -129.8456 168.3805 -65.5861 50.6691 0.3832 -179.9049 179.8823 -0.4059 -0.3651 179.8059 179.4487 -0.3802 0.2462 179.9954 -179.4666 0.2826 -0.2571 179.9938 179.5719 -0.1772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 26403 LenC2= 5095 LenP2D= 18016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.67D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00271 0.00333 0.00676 0.01152 0.01282 0.01572 0.01934 0.02069 0.02084 0.02100 0.02125 0.02132 0.02141 0.03579 0.04571 0.05129 0.05258 0.05360 0.05491 0.05536 0.05619 0.05791 0.06688 0.07248 0.08093 0.08890 0.09628 0.09880 0.11963 0.13283 0.14937 0.15955 0.15999 0.16000 0.16000 0.16000 0.16000 0.16012 0.16066 0.16125 0.16207 0.18252 0.21964 0.22241 0.22717 0.24814 0.26362 0.28258 0.28510 0.29314 0.31276 0.31642 0.31942 0.32066 0.32492 0.32562 0.32901 0.33600 0.34235 0.34255 0.34325 0.34400 0.34745 0.35017 0.35076 0.35151 0.35553 0.40288 0.41598 0.43011 0.44609 0.45674 0.45955 0.50047 RFO step: Lambda=-1.73050551D-06. 1 2 3 0.00204127 0.00000257 0.00000000 0.00001302 0.00001288 0.00001288 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78527 2.78180 1.93933 2.94036 2.91891 2.94160 2.93452 2.08957 2.11791 2.69152 2.68477 2.88347 2.67925 2.12110 2.09076 2.08856 2.09305 2.08492 2.08920 2.09207 2.08672 2.66406 2.07152 2.66324 2.07513 2.67316 2.07104 2.07071 1.95909 1.98233 1.97371 1.90661 1.90666 1.88373 1.90405 1.94719 1.91519 1.92562 1.90135 1.96012 1.90329 1.89470 1.87750 2.12255 2.09695 2.06341 2.12217 2.09002 2.07089 1.93439 1.96596 1.90404 1.88419 1.90873 1.86469 1.93738 1.92644 1.91553 1.88770 1.89756 1.89843 1.94421 1.91708 1.95265 1.89026 1.88601 1.87105 2.12552 2.08196 2.07570 2.11826 2.07644 2.08845 2.08862 2.09508 2.09949 2.08038 2.10021 2.10257 -1.21161 2.98278 0.90471 2.80529 0.71649 -1.36158 0.89179 -1.22129 2.99440 -3.12067 1.04943 -1.01806 0.84159 2.92922 -1.31320 -1.23993 0.84769 2.88846 2.96173 -1.23384 0.80694 -0.28370 2.88319 1.79945 -1.31685 -2.36493 0.80196 3.03464 -1.15565 0.93657 0.95153 3.04442 -1.14655 -1.18662 0.90628 2.99850 -1.14921 0.94514 3.02084 0.94555 3.03989 -1.16759 3.05787 -1.13096 0.94474 0.02094 -3.13639 3.13771 -0.01962 3.13238 -0.01382 0.01523 -3.13096 -0.30186 1.85884 -2.40167 2.85530 -1.26719 0.75548 0.01182 -3.13866 3.13814 -0.01234 -0.00248 3.14028 -3.13949 0.00327 0.00119 3.13591 -3.13146 0.00327 -0.00588 -3.14060 3.13454 -0.00017 -0.00033 -0.00010 -0.00018 -0.00011 0.00005 -0.00025 -0.00007 0.00003 0.00002 -0.00007 0.00008 -0.00017 -0.00011 0.00006 0.00003 -0.00001 -0.00009 0.00011 -0.00001 -0.00005 -0.00002 0.00003 -0.00007 0.00005 -0.00007 -0.00010 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00003 -0.00012 -0.00007 0.00004 0.00012 -0.00007 0.00000 0.00007 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00015 0.00009 0.00006 0.00014 -0.00004 -0.00007 0.00001 -0.00003 -0.00001 0.00011 0.00013 0.00005 -0.00007 -0.00012 -0.00010 -0.00006 0.00011 0.00008 -0.00003 -0.00004 -0.00007 -0.00007 0.00009 -0.00002 -0.00009 0.00010 -0.00001 0.00001 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00007 0.00006 0.00010 0.00001 0.00010 0.00004 -0.00005 0.00004 0.00002 -0.00002 -0.00003 0.00009 0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00006 -0.00002 0.00008 0.00011 -0.00001 0.00006 0.00004 -0.00001 0.00006 0.00004 -0.00010 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00028 0.00010 -0.00013 0.00009 0.00036 -0.00034 0.00014 0.00008 -0.00018 -0.00023 0.00000 -0.00012 -0.00007 -0.00001 0.00021 -0.00032 -0.00032 0.00003 -0.00022 -0.00029 -0.00027 -0.00008 -0.00027 -0.00007 -0.00025 -0.00036 -0.00014 -0.00012 0.00005 -0.00007 -0.00013 0.00041 -0.00050 -0.00069 -0.00002 0.00050 0.00028 0.00050 0.00018 0.00002 -0.00023 0.00004 -0.00056 0.00014 0.00006 -0.00023 -0.00031 0.00023 0.00009 0.00058 -0.00031 -0.00042 0.00011 0.00023 -0.00023 0.00018 0.00075 -0.00008 -0.00003 -0.00057 -0.00029 0.00006 0.00070 0.00015 -0.00030 -0.00035 -0.00030 0.00006 0.00014 -0.00020 -0.00014 0.00028 -0.00014 0.00004 0.00009 -0.00013 0.00003 0.00007 -0.00011 0.00172 0.00159 0.00215 0.00171 0.00159 0.00215 -0.00027 -0.00063 0.00008 -0.00022 -0.00059 0.00013 -0.00148 -0.00110 -0.00188 -0.00140 -0.00102 -0.00180 -0.00106 -0.00068 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0.00033 0.00030 0.00003 -0.00031 0.00023 -0.00053 0.00042 0.00011 -0.00049 0.00045 0.00003 0.00007 -0.00001 -0.00005 0.00034 -0.00025 -0.00009 -0.00151 -0.00042 -0.00083 0.00034 0.00144 0.00102 0.00217 0.00192 0.00253 0.00047 0.00022 0.00083 0.00083 -0.00005 0.00030 0.00164 0.00076 0.00111 0.00038 -0.00050 -0.00015 -0.00032 0.00044 -0.00080 -0.00004 0.00019 0.00094 -0.00147 -0.00046 -0.00095 -0.00110 -0.00009 -0.00058 -0.00119 -0.00018 -0.00067 -0.00224 -0.00234 -0.00165 -0.00251 -0.00261 -0.00192 -0.00263 -0.00274 -0.00204 0.00069 0.00081 -0.00006 0.00006 -0.00041 -0.00037 0.00032 0.00036 -0.00147 -0.00134 -0.00172 -0.00159 -0.00145 -0.00184 -0.00053 -0.00064 -0.00042 -0.00054 -0.00027 -0.00065 -0.00030 -0.00069 0.00058 0.00014 0.00070 0.00025 -0.00019 0.00026 0.00020 0.00065 -0.00108 -0.00012 -0.00050 -0.00005 -0.00015 -0.00105 -0.00037 0.00012 0.00007 -0.00025 0.00012 -0.00063 -0.00033 0.00023 0.00013 -0.00005 -0.00041 0.00041 -0.00008 -0.00024 -0.00001 0.00008 -0.00015 0.00022 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-0.00036 -0.00061 -0.00078 -0.00112 -0.00130 0.00091 0.00005 0.00122 0.00037 -0.00034 0.00051 -0.00017 0.00069 2.78419 2.78168 1.93884 2.94031 2.91876 2.94055 2.93415 2.08968 2.11798 2.69127 2.68489 2.88284 2.67891 2.12134 2.09088 2.08851 2.09263 2.08533 2.08912 2.09183 2.08670 2.66414 2.07137 2.66346 2.07485 2.67293 2.07098 2.07068 1.95849 1.98197 1.97301 1.90709 1.90605 1.88271 1.90338 1.94744 1.91673 1.92539 1.90141 1.96058 1.90259 1.89545 1.87713 2.12276 2.09653 2.06358 2.12105 2.09044 2.07159 1.93518 1.96562 1.90361 1.88442 1.90913 1.86401 1.93846 1.92765 1.91561 1.88777 1.89603 1.89743 1.94372 1.91811 1.95309 1.89000 1.88534 1.87098 2.12506 2.08251 2.07560 2.11764 2.07716 2.08834 2.08873 2.09515 2.09930 2.08075 2.10003 2.10238 -1.21141 2.98395 0.90602 2.80735 0.71952 -1.35841 0.89370 -1.22002 2.99702 -3.12043 1.04903 -1.01711 0.84095 2.92807 -1.31476 -1.23969 0.84743 2.88778 2.96106 -1.23501 0.80534 -0.28351 2.88566 1.79879 -1.31523 -2.36394 0.80522 3.03472 -1.15398 0.93781 0.95178 3.04626 -1.14512 -1.18723 0.90725 2.99905 -1.15320 0.94118 3.01775 0.94164 3.03602 -1.17060 3.05434 -1.13447 0.94210 0.02225 -3.13457 3.13678 -0.02004 3.13116 -0.01452 0.01622 -3.12947 -0.30416 1.85679 -2.40420 2.85250 -1.26974 0.75246 0.01131 -3.13949 3.13810 -0.01270 -0.00309 3.13950 -3.14061 0.00198 0.00209 3.13597 -3.13023 0.00364 -0.00622 -3.14008 3.13437 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000067 0.008616 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.813079e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 3 6 23 3 4 7 8 13 14 5 9 6 10 15 16 17 18 19 20 21 22 11 24 12 25 12 26 27 1.4739 1.4721 1.0263 1.556 1.5446 1.5566 1.5529 1.1058 1.1207 1.4243 1.4207 1.5259 1.4178 1.1224 1.1064 1.1052 1.1076 1.1033 1.1056 1.1071 1.1042 1.4098 1.0962 1.4093 1.0981 1.4146 1.0959 1.0958 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 13 2 2 5 4 4 6 1 1 1 5 5 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 11 5 5 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 23 23 4 7 8 7 8 8 2 13 14 13 14 14 5 9 9 6 10 10 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 24 24 12 25 25 12 26 26 11 27 27 112.2475 113.579 113.0851 109.2405 109.2435 107.9298 109.0938 111.5659 109.7322 110.3297 108.9394 112.3065 109.0505 108.5581 107.573 121.6133 120.1465 118.2249 121.5914 119.7491 118.6535 110.8321 112.641 109.0934 107.9559 109.3623 106.8389 111.004 110.3769 109.7516 108.1571 108.7223 108.772 111.395 109.8404 111.8785 108.3042 108.0606 107.2034 121.7836 119.2873 118.9286 121.3675 118.9713 119.6592 119.669 120.039 120.2919 119.197 120.3331 120.4687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 6 6 6 23 23 23 3 3 3 23 23 23 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 9 9 2 2 5 5 4 4 4 10 10 10 4 4 6 6 4 4 24 24 5 5 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 13 14 2 13 14 5 15 16 5 15 16 1 13 14 1 13 14 1 13 14 5 9 5 9 5 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 10 6 10 11 24 11 24 1 15 16 1 15 16 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -69.4203 170.9006 51.8358 160.7311 41.052 -78.0128 51.096 -69.975 171.5665 -178.8013 60.1277 -58.3307 48.2198 167.8317 -75.2408 -71.0429 48.569 165.4966 169.6946 -70.6935 46.234 -16.2546 165.1947 103.1008 -75.4499 -135.5005 45.9488 173.8721 -66.2141 53.6613 54.5186 174.4324 -65.6922 -67.9881 51.9257 171.8011 -65.8449 54.1525 173.0813 54.1758 174.1731 -66.898 175.2032 -64.7995 54.1294 1.1998 -179.7017 179.7774 -1.124 179.4719 -0.7917 0.8726 -179.391 -17.2952 106.5038 -137.6058 163.5967 -72.6044 43.2861 0.6774 -179.8317 179.8024 -0.7068 -0.142 179.9248 -179.8793 0.1875 0.068 179.6745 -179.4194 0.1871 -0.337 -179.9429 179.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 146.12439999999998 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.495124 0.000000 1.490663 1.557059 0.000000 2.867764 1.525275 2.525460 0.000000 2.504123 2.551842 2.836664 1.405799 0.000000 1.493518 3.002821 2.472486 2.555889 1.508771 0.000000 3.036190 1.537676 2.535474 2.484100 3.409558 3.769479 0.000000 3.820003 1.541294 2.496957 2.525825 3.743057 4.322215 2.523634 0.000000 4.266629 2.538663 3.821945 1.404379 2.420110 3.826552 3.206087 2.946241 0.000000 3.784234 3.840096 4.227483 2.434076 1.405376 2.492260 4.598956 4.875767 2.786526 0.000000 5.120763 3.829447 4.939278 2.436500 2.802301 4.309814 4.447666 4.292555 1.395354 2.416343 0.000000 4.927576 4.340252 5.102867 2.815208 2.430883 3.787894 5.025230 5.099313 2.418400 1.394619 1.398768 0.000000 2.112748 2.193380 1.110847 3.479415 3.900602 3.413914 2.698338 2.805931 4.691544 5.302249 5.903532 6.158029 0.000000 2.180663 2.193934 1.110708 2.877250 3.092647 2.757429 3.487523 2.626076 4.065421 4.357609 5.091071 5.210809 1.786510 0.000000 2.182998 3.692799 2.936513 3.225079 2.143030 1.114706 4.699686 4.781583 4.410417 2.810937 4.770613 4.118422 3.870342 2.801672 0.000000 2.096743 3.850801 3.387185 3.325257 2.154160 1.117681 4.289111 5.280105 4.479671 2.718239 4.776635 4.057359 4.192733 3.811485 1.792987 0.000000 3.990701 2.193294 3.502863 2.707781 3.792197 4.475472 1.093660 2.839167 2.930765 4.760045 4.106035 4.892567 3.742828 4.349745 5.425270 4.934222 0.000000 3.495976 2.192013 2.820860 3.454712 4.374769 4.522448 1.093213 2.748570 4.171242 5.632026 5.471440 6.094281 2.532266 3.763927 5.389041 5.056036 1.770084 0.000000 2.660770 2.177548 2.742460 2.759980 3.257270 3.373919 1.100508 3.481823 3.644000 4.392475 4.683985 4.997686 2.952258 3.803535 4.418826 3.631806 1.770341 1.766553 0.000000 4.130338 2.194617 2.811467 2.737338 3.786089 4.398339 3.485791 1.095069 3.070223 4.787441 4.242960 4.977053 3.291852 2.493517 4.616022 5.451394 3.801645 3.795017 4.338363 0.000000 4.119074 2.192631 2.686284 3.482898 4.601494 4.918547 2.839941 1.094605 4.016820 5.831041 5.378013 6.155686 2.548999 2.828042 5.352492 5.863717 3.298947 2.626938 3.807719 1.770489 0.000000 4.666865 2.193878 3.471001 2.853397 4.226563 5.055835 2.727016 1.095626 2.768860 5.190085 4.090834 5.139105 3.762883 3.689544 5.601423 5.935701 2.604068 2.986850 3.772996 1.764816 1.758776 0.000000 1.026730 3.386520 2.069637 3.844647 3.363434 2.068076 3.908667 4.559054 5.248642 4.542073 6.067854 5.775275 2.360328 2.494121 2.365210 2.474807 4.920767 4.183149 3.504153 4.789694 4.695189 5.491762 0.000000 4.900343 2.733567 4.199846 2.162116 3.409132 4.712932 3.205390 2.659404 1.089613 3.876064 2.150469 3.402080 4.893569 4.460526 5.316349 5.410915 2.703518 4.007814 3.893754 2.908629 3.669297 2.098304 5.879304 0.000000 4.128384 4.714089 4.836952 3.419563 2.164334 2.674598 5.441772 5.823520 3.874652 1.088145 3.400827 2.151248 5.895039 4.920737 2.763828 2.580902 5.688362 6.444745 5.084522 5.696176 6.725517 6.220811 4.709390 4.964159 0.000000 6.179231 4.694410 5.912475 3.419628 3.889910 5.397345 5.209316 4.934478 2.156358 3.402847 1.087623 2.159554 6.832167 6.041043 5.835596 5.839481 4.691094 6.189337 5.525016 4.863059 6.011062 4.527677 7.137119 2.474024 4.299481 0.000000 5.893013 5.428088 6.154396 3.903050 3.416439 4.648462 6.073072 6.150497 3.405193 2.156440 2.160415 1.087846 7.220639 6.219219 4.871270 4.774325 5.883361 7.150958 5.995205 5.973614 7.217310 6.141428 6.690948 4.300148 2.477615 2.489598 0.000000 1.4447124 0.8935226 0.6336591 -9.89939 -9.89334 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1.19055 0.09742 0.11797 0.45368 1.17433 0.81388 0.72551 0.51346 0.85977 0.86387 0.86713 0.04433 -0.02861 -0.04030 1.17436 0.81415 0.72859 0.66697 0.91308 0.81501 0.89047 0.20863 0.07943 0.20221 1.17436 0.81377 0.75256 0.41359 0.91143 0.91932 0.76882 -0.11104 -0.17398 0.21059 1.17434 0.81381 0.75437 0.40411 0.92253 0.91066 0.77410 -0.10179 -0.10173 0.21423 1.17429 0.81416 0.72789 0.67353 0.80455 0.90863 0.93375 0.10592 0.18426 0.22451 1.17423 0.81422 0.72626 0.69662 0.91761 0.93355 0.86922 0.21695 0.24954 0.14645 1.17423 0.81423 0.72513 0.70953 0.92300 0.89276 0.90534 0.23043 0.17996 0.20425 1.17433 0.81398 0.75198 0.52560 0.92926 0.94062 0.76695 0.03631 0.19376 0.24958 1.17434 0.81400 0.75071 0.53860 0.92512 0.93941 0.77134 0.02608 0.17795 0.25323 1.17437 0.81410 0.75272 0.52408 0.93285 0.93138 0.76314 0.06818 0.06705 0.24861 1.17437 0.81412 0.75400 0.52090 0.94202 0.92137 0.76265 0.14545 -0.02489 0.24520 0.51491 0.27323 0.51605 0.28824 0.51297 0.28125 0.51060 0.25443 0.51663 0.26406 0.51704 0.27409 0.50895 0.23349 0.51460 0.25895 0.51553 0.26797 0.51697 0.27066 0.51180 0.22578 0.52072 0.24860 0.52087 0.24473 0.52060 0.25109 0.52037 0.25087 -0.4932 0.6128 1.1327 1.3791 -67.6236 -65.3640 -77.3844 -0.7479 -2.8153 2.1228 2.5004 4.7600 -7.2604 -0.7479 -2.8153 2.1228 27.0178 17.5161 -1.3089 8.5126 5.9060 3.8441 3.2360 2.5930 0.7091 -4.2950 -1366.4500 -841.5529 -272.3501 -28.3988 -12.9283 -42.9529 11.1978 -6.9562 5.0187 -366.7892 -322.4852 -204.6669 10.2931 -9.0529 -0.7676 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 0 146.12439999999998 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487358 0.000000 1.473902 1.555972 0.000000 2.827056 1.544619 2.528021 0.000000 2.468374 2.592460 2.840812 1.424292 0.000000 1.472066 3.033458 2.445871 2.575628 1.525867 0.000000 3.067947 1.556626 2.537850 2.526254 3.505156 3.879820 0.000000 3.820179 1.552881 2.513995 2.561368 3.774481 4.323573 2.542985 0.000000 4.237095 2.570695 3.851626 1.420719 2.441522 3.859331 3.228496 3.021669 0.000000 3.764802 3.887488 4.248578 2.458206 1.417796 2.532417 4.698065 4.916713 2.799896 0.000000 5.105053 3.880588 4.985312 2.473005 2.837480 4.362596 4.499721 4.373971 1.409762 2.435618 0.000000 4.918279 4.402710 5.148763 2.858354 2.465057 3.843896 5.115939 5.172309 2.441861 1.409325 1.414577 0.000000 2.110215 2.183320 1.105750 3.476225 3.901585 3.387786 2.669077 2.826656 4.714079 5.317597 5.940947 6.196152 0.000000 2.163894 2.187954 1.120748 2.886285 3.083744 2.687119 3.492303 2.618331 4.116387 4.373090 5.158525 5.266409 1.796407 0.000000 2.167713 3.630583 2.833491 3.194074 2.155027 1.122440 4.732702 4.652030 4.404947 2.899165 4.819328 4.206036 3.766521 2.618266 0.000000 2.111057 3.941986 3.390793 3.375678 2.161425 1.106381 4.510387 5.333645 4.534399 2.713792 4.826840 4.082198 4.208508 3.740227 1.789812 0.000000 4.011609 2.208594 3.509403 2.736561 3.878152 4.583433 1.105216 2.864691 2.925249 4.847375 4.131222 4.965184 3.730356 4.357520 5.459818 5.160618 0.000000 3.572544 2.202385 2.834308 3.495116 4.474264 4.642536 1.107593 2.725208 4.192222 5.737611 5.522528 6.188394 2.517805 3.758299 5.411874 5.301595 1.791982 0.000000 2.685324 2.191147 2.719069 2.808730 3.377397 3.520313 1.103295 3.498622 3.670789 4.523189 4.748942 5.111500 2.879149 3.795863 4.514817 3.912840 1.794870 1.797361 0.000000 4.105637 2.210488 2.816769 2.786115 3.800825 4.355445 3.517308 1.105557 3.193602 4.820114 4.367620 5.066893 3.301888 2.465036 4.425996 5.432872 3.846241 3.778792 4.365835 0.000000 4.118875 2.191808 2.695750 3.515139 4.631752 4.911121 2.820452 1.107075 4.091246 5.874690 5.463788 6.233656 2.561141 2.822243 5.212184 5.911113 3.298150 2.550678 3.777243 1.793503 0.000000 4.678911 2.215573 3.496225 2.893104 4.271313 5.083621 2.763524 1.104243 2.837501 5.238391 4.163487 5.210516 3.792862 3.689740 5.500133 6.030348 2.644631 2.978267 3.814653 1.788453 1.779916 0.000000 1.026251 3.388953 2.106109 3.848315 3.385202 2.098777 3.843839 4.605500 5.261521 4.584442 6.103274 5.824442 2.351018 2.624861 2.512046 2.439115 4.856228 4.150753 3.372656 4.859613 4.725046 5.531029 0.000000 4.877637 2.758982 4.235333 2.178032 3.436329 4.748332 3.193603 2.752237 1.096202 3.896050 2.164290 3.429354 4.923103 4.522631 5.295843 5.482277 2.650071 3.990595 3.883226 3.070101 3.760038 2.185459 5.888437 0.000000 4.113004 4.763745 4.852465 3.447408 2.173529 2.707952 5.555430 5.859515 3.897977 1.098111 3.431649 2.173401 5.905102 4.922325 2.889669 2.535144 5.795326 6.568777 5.235372 5.711635 6.762374 6.269843 4.755571 4.994139 0.000000 6.168543 4.746573 5.966250 3.460682 3.933370 5.458530 5.247980 5.025782 2.176092 3.433041 1.095947 2.183137 6.876349 6.123210 5.893608 5.900289 4.697098 6.224227 5.575137 5.012693 6.108742 4.605753 7.175481 2.488661 4.342858 0.000000 5.890449 5.498476 6.207696 3.954108 3.455960 4.710943 6.172413 6.232230 3.438693 2.178700 2.184880 1.095771 7.265688 6.283662 4.985076 4.792837 5.965359 7.254996 6.119405 6.073201 7.305086 6.221786 6.748174 4.337476 2.506125 2.523009 0.000000 1.4281536 0.8751336 0.6230546 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= 149 149 149 149 149 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 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= 5253 NPrTT= 26403 LenC2= 5093 LenP2D= 17972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.03D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.000049636577 -482.081114468039 -0.081064831462 -482.236970282588 -0.155855814549 -482.237511972474 -0.000541689886 -482.243008233891 -0.005496261417 -482.243302547511 -0.000294313620 -482.243316766482 -0.000014218971 -482.243318160572 -0.000001394089 -482.243258607308 0.000059553264 -482.243258650454 -0.000000043146 -482.243258753049 -0.000000102595 -482.243258841570 -0.000000088521 -482.243258842503 -0.000000000933 -482.243258842553 -0.000000000050 -482.243258842551 0.000000000001 -482.243258842562 -0.000000000011 -482.243258843 16 4.800358045357e+02 -2.540498779731e+03 8.678720910867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94047852e-01 2.41088772e-01 4.45646036e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004683503 -0.004291243 0.010346297 -0.007809871 0.001652012 0.006683309 -0.001032596 0.000959709 -0.010055786 -0.007938867 0.000183668 0.000905209 -0.002106929 0.008246415 -0.000594555 -0.009054585 0.009149530 -0.010972728 -0.000577751 0.006322378 -0.007317073 0.001572419 -0.002473611 -0.000086882 0.000018631 -0.006547484 -0.000651484 0.001449276 0.002002570 0.000262480 0.005091709 -0.008458890 -0.000405528 0.010572086 0.003315866 0.000229553 0.002813613 -0.000644873 -0.000209736 0.002718067 -0.000016735 0.004636209 -0.000185726 0.000465192 0.002485826 0.001277184 -0.002717477 0.005793262 0.004567788 -0.006306289 -0.001246358 -0.008740761 -0.003093575 0.001266198 0.000415992 0.002464686 -0.000661245 0.002440818 0.001810486 0.006411398 -0.007850293 0.000337646 -0.000768740 0.001518959 -0.005298977 -0.002055832 -0.003552705 0.003471955 -0.004062018 -0.000693913 -0.003451011 0.000291126 0.001143660 0.006224102 -0.000035910 0.003746701 -0.004318673 -0.000103417 0.005513591 0.001012619 -0.000083576 0.010972728 0.004583757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.247937522658 -482.248009973413 -0.000072450755 -482.248009415811 0.000000557602 -482.247976608421 0.000032807391 -482.247976769043 -0.000000160622 -482.247976761549 0.000000007494 -482.247976854062 -0.000000092513 -482.247976857418 -0.000000003356 -482.247976857523 -0.000000000105 -482.247976857535 -0.000000000012 -482.247976857526 0.000000000009 -482.247976858 11 4.796314091131e+02 -2.530097381918e+03 8.629380855910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.978551 -9.921814 -9.914319 -9.910749 -9.905524 -9.903016 -9.896773 -9.895900 -9.895634 -9.893495 -9.879545 -9.869864 -0.829729 -0.766986 -0.726865 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-0.00062 0.00992 0.00073 0.00094 -0.00083 0.00075 0.00237 0.00583 0.01380 0.00310 -0.00004 0.00046 0.00040 0.00038 -0.00013 -0.00136 0.00238 0.00138 0.00229 -0.00074 0.00014 -0.00057 -0.00018 -0.00574 0.00094 -0.00175 0.00806 0.00226 0.00177 -0.00285 -0.00045 -0.01299 -0.00077 -0.02990 -0.06442 -0.04470 0.05523 0.03376 0.00239 0.03632 0.04366 0.00122 -0.04124 0.09476 0.13258 0.08675 0.02076 -0.00985 -0.01627 0.03284 0.08561 0.00319 -0.00229 -0.01098 0.00235 0.00061 -0.06298 -0.20695 0.11164 -0.69602 -0.11080 -0.08579 -0.00004 -0.39358 0.12676 -0.10570 -0.58367 0.45529 -0.02774 -0.12264 -0.29602 -0.29005 0.15542 -0.23947 0.02401 -0.13133 0.24656 0.07200 -0.32783 -0.52997 0.96456 0.25897 0.26565 0.03035 0.16423 0.02976 -0.34169 -0.20519 0.08601 0.62193 0.05723 0.94132 -1.54229 -1.91048 -1.42808 0.50254 0.93150 -0.11725 -0.45982 -0.37446 0.14182 -0.26217 0.16430 -0.57049 -0.16255 0.09804 0.32061 -0.06995 -0.22058 -0.28962 -0.39620 0.56771 -1.76869 -2.56375 -1.55932 0.54924 -0.39063 0.66253 -1.20455 0.06086 0.02421 0.74084 -0.46397 0.10458 -0.59452 -0.43500 0.47482 -0.46784 -0.20628 -0.81295 -0.95752 -0.43077 -0.10748 0.05226 -1.02953 -0.81631 -0.87838 0.69337 -2.73001 0.52406 1.25114 0.97956 0.33034 1.36142 1.50759 -0.00282 2.24416 0.77591 -0.07483 -0.09301 0.01171 -0.08945 -0.04705 -0.02469 0.01795 -0.03241 -0.03903 -0.08962 -0.02012 0.00186 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15931 0.83107 0.82894 0.75619 0.91089 0.94530 1.19866 0.09256 0.14128 0.45352 1.17437 0.81389 0.72535 0.52115 0.85076 0.86009 0.85989 0.05918 -0.03716 -0.03521 1.17436 0.81415 0.72865 0.66360 0.91325 0.81919 0.88975 0.20535 0.06936 0.20326 1.17441 0.81381 0.75155 0.44120 0.90217 0.90976 0.76282 -0.10622 -0.18788 0.21090 1.17439 0.81383 0.75381 0.43132 0.91522 0.90103 0.76691 -0.11063 -0.10444 0.21307 1.17429 0.81417 0.72832 0.67669 0.81101 0.90769 0.92801 0.10274 0.18231 0.22036 1.17427 0.81424 0.72522 0.70569 0.90656 0.92696 0.86533 0.21238 0.25072 0.14959 1.17426 0.81426 0.72407 0.71495 0.91438 0.88951 0.89799 0.22073 0.18627 0.20244 1.17437 0.81401 0.75149 0.54032 0.92067 0.93349 0.76369 0.04205 0.19117 0.25497 1.17437 0.81403 0.75005 0.55137 0.91727 0.93169 0.76872 0.03600 0.17344 0.25859 1.17440 0.81413 0.75261 0.53410 0.92441 0.92373 0.75994 0.06504 0.06738 0.25228 1.17441 0.81415 0.75377 0.53316 0.93521 0.91236 0.75959 0.14149 -0.01992 0.24869 0.51668 0.27232 0.51242 0.29765 0.50983 0.29135 0.51513 0.25274 0.51230 0.27073 0.51173 0.28774 0.50743 0.23783 0.51037 0.26681 0.51080 0.28078 0.51303 0.27504 0.50696 0.22441 0.51794 0.25612 0.51675 0.25709 0.51672 0.25992 0.51651 0.25875 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.317732 0.207704 -0.480915 0.327476 0.245484 -0.545601 -0.730974 -0.738851 -0.386246 -0.375530 -0.268026 -0.252933 0.210990 0.189935 0.198828 0.232133 0.216964 0.200536 0.254734 0.222821 0.208425 0.211936 0.268623 0.225946 0.226157 0.223369 0.224748 0.00000 -3.25112478e-01 3.01424423e-01 3.38774092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8264 0.7661 0.8611 1.4182 -66.6503 -65.0447 -77.9920 -1.5185 -1.8287 1.3743 3.2454 4.8510 -8.0964 -1.5185 -1.8287 1.3743 22.7330 18.5514 0.0142 6.6515 8.1529 0.4814 2.2382 2.5805 -2.1822 -0.9222 -1387.4625 -845.6483 -277.9409 -40.5649 -4.2126 -51.0247 -3.1223 -4.4908 -2.6502 -368.9966 -330.3543 -208.7628 1.5529 -1.5908 -4.3503 0 -482.2479769 5.347E-9 1.262E-4 2.4128633,3.6065882,-6.0194515,-1.1289738,-1.3595974,1.0217945 C01 [X(C11H15N1)] -0.3251125 0.3014244 0.3387741 @ -0.000181883 -0.000152173 -0.000087381 0.000014605 -0.000219767 -0.000236920 0.000170208 0.000253636 -0.000028950 -0.000033295 0.000247052 0.000126390 0.000194497 0.000063552 -0.000027869 -0.000054904 -0.000447522 -0.000007764 0.000005672 -0.000015181 0.000561140 -0.000174702 0.000206543 -0.000073400 -0.000079668 -0.000164712 -0.000034091 -0.000142761 0.000228650 -0.000000942 0.000064109 0.000096364 -0.000048954 -0.000057875 -0.000169171 0.000037062 -0.000026601 -0.000038561 -0.000021007 -0.000062048 -0.000007969 0.000029146 -0.000008193 0.000059308 0.000038478 -0.000039434 0.000062087 0.000005915 -0.000000422 0.000059730 -0.000114497 0.000074337 0.000067255 -0.000110087 0.000012535 0.000030345 -0.000131572 0.000031508 -0.000010635 -0.000023214 0.000059610 -0.000040765 0.000063486 -0.000027876 -0.000011044 0.000059418 0.000153683 -0.000109825 0.000078987 0.000076529 0.000056199 -0.000039340 0.000024477 -0.000076718 -0.000030533 0.000011300 0.000025498 0.000028871 -0.000003408 0.000007823 -0.000012375 146.12439999999998 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000192172 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11023.inp" -scrdir="/scratch/" chk=000192172-Freq.chk nprocshared=4 mem=7GB #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 000192172 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000544 0.000141 0.022562 0.007433 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.045234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.2799029308 150 348 150 44 44 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 0 146.12439999999998 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487358 0.000000 1.473902 1.555971 0.000000 2.827055 1.544619 2.528021 0.000000 2.468374 2.592460 2.840812 1.424292 0.000000 1.472066 3.033457 2.445871 2.575628 1.525866 0.000000 3.067947 1.556626 2.537850 2.526255 3.505157 3.879820 0.000000 3.820179 1.552881 2.513995 2.561367 3.774481 4.323572 2.542985 0.000000 4.237095 2.570696 3.851626 1.420720 2.441523 3.859331 3.228497 3.021669 0.000000 3.764802 3.887489 4.248579 2.458206 1.417796 2.532416 4.698066 4.916713 2.799897 0.000000 5.105053 3.880588 4.985313 2.473005 2.837480 4.362596 4.499722 4.373971 1.409762 2.435619 0.000000 4.918278 4.402710 5.148763 2.858353 2.465057 3.843896 5.115939 5.172308 2.441860 1.409325 1.414576 0.000000 2.110216 2.183320 1.105750 3.476226 3.901585 3.387786 2.669077 2.826656 4.714080 5.317597 5.940948 6.196152 0.000000 2.163893 2.187955 1.120749 2.886285 3.083744 2.687119 3.492304 2.618331 4.116387 4.373090 5.158526 5.266408 1.796408 0.000000 2.167712 3.630583 2.833492 3.194075 2.155027 1.122440 4.732702 4.652031 4.404948 2.899164 4.819328 4.206035 3.766522 2.618266 0.000000 2.111057 3.941986 3.390793 3.375678 2.161425 1.106381 4.510386 5.333644 4.534400 2.713793 4.826840 4.082198 4.208508 3.740227 1.789812 0.000000 4.011608 2.208593 3.509402 2.736561 3.878152 4.583432 1.105216 2.864691 2.925249 4.847375 4.131222 4.965184 3.730356 4.357520 5.459818 5.160617 0.000000 3.572544 2.202384 2.834307 3.495116 4.474264 4.642536 1.107593 2.725207 4.192222 5.737611 5.522528 6.188394 2.517805 3.758299 5.411874 5.301594 1.791981 0.000000 2.685325 2.191146 2.719069 2.808730 3.377398 3.520313 1.103294 3.498621 3.670790 4.523190 4.748943 5.111500 2.879149 3.795864 4.514818 3.912840 1.794870 1.797361 0.000000 4.105637 2.210489 2.816769 2.786115 3.800826 4.355445 3.517308 1.105557 3.193602 4.820115 4.367621 5.066893 3.301889 2.465036 4.425997 5.432872 3.846240 3.778791 4.365835 0.000000 4.118874 2.191808 2.695749 3.515138 4.631752 4.911120 2.820452 1.107075 4.091246 5.874690 5.463788 6.233655 2.561141 2.822243 5.212184 5.911113 3.298150 2.550677 3.777243 1.793503 0.000000 4.678911 2.215574 3.496225 2.893104 4.271313 5.083621 2.763525 1.104243 2.837501 5.238392 4.163487 5.210515 3.792863 3.689740 5.500133 6.030348 2.644631 2.978267 3.814653 1.788453 1.779916 0.000000 1.026252 3.388953 2.106109 3.848316 3.385202 2.098777 3.843840 4.605500 5.261521 4.584442 6.103275 5.824442 2.351018 2.624861 2.512046 2.439114 4.856228 4.150753 3.372656 4.859614 4.725046 5.531029 0.000000 4.877637 2.758983 4.235333 2.178032 3.436330 4.748332 3.193604 2.752237 1.096202 3.896051 2.164290 3.429353 4.923105 4.522632 5.295843 5.482278 2.650072 3.990594 3.883226 3.070101 3.760038 2.185459 5.888438 0.000000 4.113004 4.763745 4.852466 3.447408 2.173529 2.707952 5.555431 5.859514 3.897977 1.098111 3.431649 2.173401 5.905103 4.922325 2.889669 2.535145 5.795326 6.568777 5.235372 5.711635 6.762374 6.269843 4.755571 4.994140 0.000000 6.168543 4.746574 5.966250 3.460682 3.933371 5.458529 5.247980 5.025782 2.176092 3.433041 1.095947 2.183137 6.876350 6.123211 5.893608 5.900289 4.697098 6.224227 5.575137 5.012693 6.108742 4.605753 7.175481 2.488661 4.342858 0.000000 5.890449 5.498477 6.207696 3.954108 3.455960 4.710943 6.172414 6.232230 3.438693 2.178700 2.184880 1.095771 7.265688 6.283662 4.985075 4.792837 5.965359 7.254995 6.119405 6.073201 7.305086 6.221786 6.748174 4.337477 2.506124 2.523009 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:7,8,12,11,10,9,6,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27NCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s2;s4;s5;s9;s10s11;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4281536 0.8751336 0.6230546 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= 5253 NPrTT= 26403 LenC2= 5093 LenP2D= 17972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.03D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.014411552163 -482.090802856304 -0.076391304141 -482.242064467978 -0.151261611674 -482.242513036453 -0.000448568475 -482.247607014562 -0.005093978109 -482.247956411164 -0.000349396602 -482.247970514372 -0.000014103209 -482.247972066737 -0.000001552364 -482.247978175929 -0.000006109193 -482.247978293158 -0.000000117229 -482.247978351874 -0.000000058715 -482.247978490628 -0.000000138754 -482.247978493316 -0.000000002688 -482.247978493387 -0.000000000071 -482.247978493411 -0.000000000024 -482.247978493435 -0.000000000025 -482.247978493 16 4.796314294829e+02 -2.530097444429e+03 8.629381335214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 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= 5.55D-15 1.19D-09 XBig12= 2.22D+02 7.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 4.37D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.52D-01 4.42D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.43D-05 4.15D-04. 40 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 4.10D-09 4.85D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 2.66D-13 5.03D-08. 2 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 2.99D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.477 -0.504 130.290 -0.797 -1.205 78.873 252.876 -0.404 245.498 -1.096 -3.426 125.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1202.500S 2017-10-19T09:21:33.000+02:00 -13.97855 -9.92182 -9.91432 -9.91075 -9.90552 -9.90302 -9.89677 -9.89590 -9.89563 -9.89350 -9.87954 -9.86986 -0.82973 -0.76699 -0.72686 -0.68197 -0.65737 -0.61616 -0.60675 -0.57440 -0.54623 -0.51793 -0.47256 -0.45301 -0.43628 -0.40929 -0.40231 -0.38754 -0.38163 -0.37330 -0.36521 -0.35275 -0.34029 -0.32611 -0.32271 -0.31955 -0.30604 -0.29829 -0.28381 -0.27063 -0.26718 -0.21298 -0.20545 -0.16552 -0.03016 -0.02436 0.06429 0.08803 0.09687 0.10745 0.11507 0.12185 0.12906 0.13054 0.14019 0.14535 0.14660 0.15366 0.16221 0.16647 0.18049 0.18474 0.18867 0.19223 0.20844 0.21642 0.22407 0.23192 0.24119 0.24621 0.25796 0.26862 0.28241 0.28906 0.29981 0.31064 0.31613 0.32150 0.33782 0.34070 0.36240 0.36488 0.37879 0.38408 0.39517 0.39853 0.41154 0.41371 0.42013 0.42553 0.43505 0.44214 0.45222 0.46610 0.47988 0.49675 0.50863 0.53460 0.54309 0.56712 0.57593 0.61163 0.62182 0.63580 0.65213 0.67327 0.70277 0.74668 0.77601 0.80082 0.81571 0.87046 0.89902 0.91692 0.93819 0.95020 0.96322 0.98290 1.00376 1.03504 1.06330 1.07955 1.09314 1.10473 1.12311 1.14712 1.16278 1.17447 1.17988 1.21040 1.23423 1.27469 1.29661 1.32757 1.34302 1.44967 1.48923 1.51073 22.33415 22.53927 22.58702 22.59681 22.61200 22.64594 22.65948 22.69129 22.72556 22.74074 22.80740 31.51170 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.317701 0.207940 -0.481039 0.327444 0.245521 -0.545666 -0.731021 -0.738899 -0.386294 -0.375537 -0.268014 -0.252950 0.210993 0.189968 0.198836 0.232126 0.216968 0.200533 0.254733 0.222830 0.208418 0.211951 0.268626 0.225964 0.226153 0.223365 0.224753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.049075 0.207940 -0.080078 0.327444 0.245521 -0.114705 -0.058787 -0.095700 -0.160330 -0.149385 -0.044649 -0.028197 0.00000 3.11318398e-01 3.17478104e-01 -3.36949981e-01 1.46476987e+02 -5.03848665e-01 1.30290308e+02 -7.96826523e-01 -1.20513077e+00 7.88734361e+01 -10.5248 -6.2770 0.0003 0.0005 0.0007 8.7067 73.8982 110.1080 194.6368 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 73.7582 110.0800 194.6296 225.2784 244.8799 251.6751 275.5093 302.0636 333.8263 368.3807 404.9467 419.6627 458.2171 508.2584 531.2685 546.4790 565.9844 667.7092 727.9253 744.3109 766.8197 798.6597 861.3003 868.6814 901.6883 933.1554 943.7142 971.2584 983.8574 988.1189 1005.5353 1019.5394 1040.4765 1080.2797 1130.3913 1146.2858 1162.4488 1174.5516 1194.4516 1210.7358 1229.4559 1249.0471 1261.4419 1296.4353 1306.1912 1365.2274 1372.2518 1381.8360 1393.4841 1434.6502 1444.3839 1458.0497 1462.2911 1464.4628 1474.0858 1481.2690 1483.8081 1492.1240 1586.1826 1614.7369 2820.2950 2848.2331 2968.7842 2973.4607 3013.1913 3032.8580 3060.7039 3066.2913 3079.5955 3092.6506 3106.2274 3121.3003 3137.2981 3157.5203 3472.9997 3.0339 2.9004 1.8833 1.3460 2.7632 1.0443 2.4962 2.7462 2.4366 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