Gaussian 09 GINC-KIMIK2067 CBGUSER 000266162 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23175.inp" -scrdir="/scratch/" chk=000266162.chk nprocshared=4 mem=3GB #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 000266162 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 14 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 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 11 8 4 5 14 6 8 15 7 16 17 9 10 18 12 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3874 1.5279 1.485 1.3062 1.5676 1.5345 1.1191 1.5455 1.5237 1.1141 1.5463 1.1068 1.1081 1.5302 1.5337 1.1277 1.534 1.5316 1.1219 1.079 1.0971 1.0939 1.0974 1.0957 1.0959 1.0946 1.1006 1.1014 1.1065 1.097 1.0948 1.0951 1.1023 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 7 7 16 4 4 4 9 9 10 5 5 5 12 12 13 2 2 4 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 11 11 8 4 5 14 5 14 14 6 8 15 8 15 15 7 16 17 16 17 17 9 10 18 10 18 18 12 13 19 13 19 19 4 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.011 112.9343 119.1393 110.781 102.4268 115.9775 104.6225 112.5937 111.3585 109.4713 112.8463 101.8106 110.5589 113.5721 108.6218 109.2807 114.1183 110.1728 110.2785 109.3781 107.4342 105.0328 112.4015 110.4053 106.6128 110.6889 108.5809 107.953 111.3153 112.5892 106.5497 110.7334 107.7692 107.6073 113.5045 124.3691 122.1193 111.6436 111.5464 111.6519 107.5674 106.256 107.9106 111.695 111.0134 111.8462 107.0221 107.5702 107.4496 114.5821 108.5497 108.5339 109.5287 107.6509 107.7899 111.6382 111.5394 111.3067 107.3013 107.292 107.5289 111.7762 111.2041 111.5758 107.121 107.4061 107.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 11 2 2 2 11 11 11 2 2 2 3 3 3 1 1 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 3 3 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 10 10 10 18 18 18 4 4 4 9 9 9 18 18 18 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 3 3 3 3 3 3 11 11 11 11 11 11 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 4 5 14 4 5 14 27 28 29 27 28 29 4 20 6 8 15 6 8 15 6 8 15 7 16 17 7 16 17 7 16 17 9 10 18 9 10 18 9 10 18 2 20 2 20 2 20 12 13 19 12 13 19 12 13 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12.0096 147.8003 -12.0583 110.9659 -128.3482 -144.7331 -21.709 98.9769 -68.3798 168.8518 51.9542 63.0194 -59.749 -176.6466 -6.5117 172.5363 -114.3879 7.7142 123.7357 120.3367 -117.5612 -1.5397 -3.0577 119.0443 -124.9342 152.417 -84.0939 31.3943 -90.0645 33.4245 148.9127 34.3746 157.8637 -86.6481 66.3747 -169.4965 -52.4839 -48.8483 75.2805 -167.7069 -170.6633 -46.5345 70.4782 -1.4099 179.5179 120.1912 -58.881 -118.3611 62.5667 -62.9932 62.0312 179.7681 173.0893 -61.8863 55.8507 59.5961 -175.3795 -57.6425 66.9264 -172.6894 -51.8602 -57.0451 63.3391 -175.8317 -175.3755 -54.9913 65.8379 -62.6549 177.9829 57.9773 62.4534 -56.9087 -176.9144 -178.8347 61.8031 -58.2025 62.1745 -57.8614 -177.9605 -63.8817 176.0824 55.9832 178.6698 58.634 -61.4652 -65.7734 174.5556 54.5166 59.5683 -60.1028 179.8582 177.1159 57.4449 -62.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7210 LenP2D= 24361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.47D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00303 0.00314 0.00360 0.00383 0.00415 0.00492 0.00516 0.00693 0.00731 0.01071 0.02134 0.03358 0.03469 0.03525 0.04078 0.04211 0.04655 0.04743 0.04818 0.04974 0.05001 0.05138 0.05384 0.05412 0.05438 0.05457 0.05504 0.05521 0.05562 0.05575 0.05662 0.06142 0.06465 0.06899 0.07501 0.09053 0.12455 0.12730 0.14106 0.14685 0.15774 0.15888 0.15918 0.15976 0.16000 0.16000 0.16002 0.16003 0.16012 0.16014 0.16032 0.16050 0.16134 0.16141 0.16342 0.16948 0.17230 0.17639 0.18442 0.18730 0.22109 0.22759 0.24962 0.25884 0.26679 0.28008 0.28668 0.29094 0.29146 0.29478 0.29727 0.29867 0.30777 0.31306 0.31728 0.31888 0.32818 0.32953 0.33008 0.33155 0.33464 0.33547 0.33789 0.33957 0.34029 0.34042 0.34148 0.34173 0.34207 0.34237 0.34250 0.34284 0.34326 0.34411 0.35709 0.36293 0.40236 0.60802 RFO step: Lambda=-3.67912757D-08. 1 2 0.00042206 0.00000014 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64845 2.85233 2.75952 2.49776 2.97067 2.94262 2.09209 2.96333 2.88912 2.09135 2.94571 2.09518 2.09456 2.92279 2.92347 2.10218 2.92831 2.92537 2.09998 2.06099 2.08954 2.09003 2.08683 2.09029 2.08940 2.09143 2.10245 2.08714 2.08282 2.09038 2.09061 2.08978 2.08981 2.09034 2.09016 1.94196 2.03704 2.16181 1.89456 1.76742 1.96571 1.88861 1.99218 1.93306 1.91108 1.99780 1.76356 1.92376 1.97509 1.86890 1.93481 2.02807 1.89839 1.89717 1.91267 1.86323 1.85670 1.97025 1.93236 1.85525 1.93697 1.88499 1.87928 1.95485 1.98945 1.84343 1.93205 1.86687 1.86861 1.98393 2.09056 2.20645 1.93257 1.92825 1.95193 1.88627 1.87350 1.88901 1.93662 1.93434 1.94567 1.87722 1.88375 1.88367 1.99025 1.90906 1.89167 1.89354 1.88314 1.89405 1.95058 1.94167 1.93161 1.88237 1.87150 1.88310 1.94594 1.92630 1.94699 1.87511 1.88498 1.88171 0.22844 2.84486 -0.35187 1.78327 -2.38488 -2.92381 -0.78867 1.32636 -1.27847 2.88120 0.81911 1.26551 -0.85800 -2.92009 0.01094 3.08515 -1.80884 0.31955 2.36662 2.35766 -1.79714 0.24994 0.19127 2.31965 -1.91646 2.73358 -1.38220 0.63253 -1.54672 0.62069 2.63541 0.63140 2.79881 -1.46965 1.07688 -3.02271 -0.98653 -0.93133 1.25225 -2.99475 -3.06851 -0.88492 1.15127 -0.22452 2.98976 1.91966 -1.14924 -2.26349 0.95079 -1.15912 1.05152 3.09794 2.96402 -1.10852 0.93790 0.96005 -3.11249 -1.06607 1.12753 -3.06649 -0.96112 -1.05356 1.03561 3.14097 -3.10970 -1.02054 1.08483 -1.11880 3.07995 0.98140 1.08348 -1.00096 -3.09951 -3.14009 1.05866 -1.03989 1.17101 -0.93425 -3.02759 -1.07034 3.10758 1.01424 -3.10031 1.07762 -1.01572 -1.16459 3.03603 0.94448 1.05788 -1.02468 -3.11623 3.08677 1.00420 -1.08734 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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0.00041 0.00039 0.00039 0.00051 0.00049 0.00050 0.00052 0.00050 0.00050 0.00074 0.00078 0.00075 0.00060 0.00064 0.00061 0.00062 0.00065 0.00062 2.64864 2.85230 2.75953 2.49775 2.97064 2.94280 2.09208 2.96346 2.88904 2.09133 2.94573 2.09516 2.09454 2.92275 2.92351 2.10217 2.92832 2.92536 2.09999 2.06099 2.08955 2.09003 2.08681 2.09029 2.08940 2.09142 2.10246 2.08714 2.08282 2.09040 2.09060 2.08978 2.08978 2.09034 2.09015 1.94192 2.03682 2.16170 1.89446 1.76740 1.96592 1.88865 1.99200 1.93307 1.91103 1.99785 1.76351 1.92379 1.97494 1.86886 1.93498 2.02809 1.89836 1.89726 1.91261 1.86316 1.85675 1.97029 1.93236 1.85523 1.93693 1.88497 1.87932 1.95481 1.98947 1.84351 1.93193 1.86693 1.86864 1.98398 2.09048 2.20645 1.93260 1.92820 1.95194 1.88625 1.87347 1.88906 1.93658 1.93433 1.94571 1.87724 1.88375 1.88365 1.99030 1.90905 1.89168 1.89355 1.88308 1.89404 1.95060 1.94167 1.93158 1.88238 1.87149 1.88310 1.94592 1.92627 1.94701 1.87510 1.88498 1.88174 0.22842 2.84417 -0.35214 1.78288 -2.38517 -2.92333 -0.78830 1.32683 -1.27794 2.88169 0.81962 1.26531 -0.85825 -2.92033 0.01129 3.08504 -1.80822 0.31997 2.36723 2.35812 -1.79687 0.25039 0.19192 2.32012 -1.91581 2.73370 -1.38216 0.63266 -1.54660 0.62072 2.63554 0.63138 2.79870 -1.46967 1.07643 -3.02319 -0.98697 -0.93165 1.25191 -2.99505 -3.06891 -0.88535 1.15087 -0.22502 2.98976 1.91912 -1.14929 -2.26407 0.95071 -1.15889 1.05157 3.09808 2.96432 -1.10840 0.93811 0.96036 -3.11237 -1.06585 1.12724 -3.06681 -0.96141 -1.05385 1.03529 3.14069 -3.11001 -1.02088 1.08453 -1.11892 3.07983 0.98128 1.08338 -1.00106 -3.09961 -3.14021 1.05853 -1.04001 1.17142 -0.93387 -3.02719 -1.06983 3.10807 1.01475 -3.09979 1.07811 -1.01521 -1.16385 3.03681 0.94523 1.05848 -1.02404 -3.11562 3.08738 1.00486 -1.08672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.001795 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.682746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 11 8 4 5 14 6 8 15 7 16 17 9 10 18 12 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4015 1.5094 1.4603 1.3218 1.572 1.5572 1.1071 1.5681 1.5289 1.1067 1.5588 1.1087 1.1084 1.5467 1.547 1.1124 1.5496 1.548 1.1113 1.0906 1.1057 1.106 1.1043 1.1061 1.1057 1.1067 1.1126 1.1045 1.1022 1.1062 1.1063 1.1059 1.1059 1.1062 1.1061 -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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 7 7 16 4 4 4 9 9 10 5 5 5 12 12 13 2 2 4 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 11 11 8 4 5 14 5 14 14 6 8 15 8 15 15 7 16 17 16 17 17 9 10 18 10 18 18 12 13 19 13 19 19 4 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.2661 116.714 123.8628 108.55 101.2658 112.627 108.2096 114.1432 110.756 109.4966 114.4657 101.0444 110.2232 113.1646 107.08 110.8562 116.1998 108.7698 108.6997 109.5878 106.7555 106.3809 112.8871 110.7161 106.2981 110.9799 108.0019 107.6748 112.0049 113.9872 105.6207 110.6984 106.9638 107.0635 113.6711 119.7802 126.4202 110.7283 110.4808 111.8373 108.075 107.3435 108.2322 110.9603 110.8294 111.4787 107.5566 107.9308 107.9264 114.0328 109.3811 108.385 108.4918 107.8959 108.521 111.7602 111.2494 110.6732 107.852 107.2289 107.8935 111.4941 110.3689 111.5543 107.4359 108.0012 107.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 11 2 2 2 11 11 11 2 2 2 3 3 3 1 1 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 3 3 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 10 10 10 18 18 18 4 4 4 9 9 9 18 18 18 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 3 3 3 3 3 3 11 11 11 11 11 11 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 4 5 14 4 5 14 27 28 29 27 28 29 4 20 6 8 15 6 8 15 6 8 15 7 16 17 7 16 17 7 16 17 9 10 18 9 10 18 9 10 18 2 20 2 20 2 20 12 13 19 12 13 19 12 13 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 13.0888 162.9983 -20.1605 102.1741 -136.6435 -167.522 -45.1875 75.9949 -73.2511 165.0807 46.9316 72.5083 -49.1599 -167.309 0.627 176.7663 -103.6389 18.3088 135.5975 135.0838 -102.9686 14.3202 10.9587 132.9064 -109.8048 156.6224 -79.1942 36.241 -88.6208 35.5627 150.9978 36.1768 160.3603 -84.2046 61.7009 -173.1887 -56.524 -53.3615 71.7489 -171.5864 -175.8124 -50.702 65.9627 -12.8642 171.3005 109.9884 -65.8469 -129.6887 54.4761 -66.4129 60.2478 177.4991 169.8258 -63.5134 53.7378 55.0069 -178.3323 -61.0811 64.6027 -175.6969 -55.0683 -60.3645 59.336 179.9645 -178.1729 -58.4724 62.1561 -64.1026 176.468 56.2299 62.0788 -57.3506 -177.5887 -179.914 60.6566 -59.5815 67.094 -53.5286 -173.468 -61.3261 178.0513 58.1119 -177.6344 61.7429 -58.1964 -66.7263 173.9515 54.1147 60.6122 -58.71 -178.5468 176.8588 57.5366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387386 0.000000 1.527867 2.389555 0.000000 2.413031 2.369646 1.567643 0.000000 2.596711 3.470392 1.534491 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5.617315 2.193743 6.096998 4.092577 1.105998 2.796675 5.636369 6.184154 5.771117 3.753316 4.346295 6.089484 6.287744 2.496635 7.182392 4.489014 1.790180 0.000000 2.883777 3.359562 2.821265 2.834263 4.340692 2.209604 5.032337 3.318028 1.104303 3.522142 3.920519 5.025865 5.148612 2.363840 3.851937 4.957875 4.804292 2.540218 6.092822 4.065744 1.780487 1.790800 0.000000 4.719542 4.076323 4.350014 2.851666 5.452710 2.200258 6.127322 2.907492 2.826303 1.106135 6.160795 6.948257 5.498983 4.699154 3.069394 5.316296 6.351364 3.095251 6.981206 2.567848 2.634214 3.181811 3.841033 0.000000 5.504465 5.259077 4.819815 3.531210 5.936994 2.198239 6.225982 4.191947 2.786226 1.105661 6.931393 6.784194 5.358948 4.787035 3.706728 6.040265 6.896117 2.511341 7.178220 4.176009 3.136865 2.577161 3.810290 1.784337 0.000000 5.132169 4.820440 4.243374 2.795992 4.993414 2.207263 5.248938 3.567549 3.521134 1.106736 6.574818 6.151825 4.261967 4.514868 2.458163 4.846557 6.046062 2.514534 6.041566 3.519062 3.836814 3.806438 4.385635 1.789464 1.789031 0.000000 2.166453 2.887126 3.069959 4.239342 3.015197 5.476951 4.384707 3.932334 5.528885 6.713804 1.112567 4.739701 5.606690 3.652300 4.784631 3.290777 2.282716 5.838849 4.693395 4.810748 5.522268 6.571675 4.903121 6.728738 7.608654 7.017300 0.000000 2.103017 3.348053 2.840040 4.239903 3.256660 5.057866 4.305454 4.313332 4.801797 6.504974 1.104468 4.117456 5.493824 2.841607 5.000612 4.007806 2.652316 5.234815 4.893309 5.331023 5.006002 5.697105 3.913805 6.693813 7.211380 6.969294 1.799201 0.000000 2.088651 2.610827 3.498505 4.442749 4.156204 5.324187 5.527002 3.884442 4.886960 6.564276 1.102179 5.680031 6.557983 3.853459 5.295224 4.540225 3.688053 5.842179 6.085900 4.684435 4.683237 5.857004 4.187447 6.452527 7.326682 7.129908 1.790595 1.791094 0.000000 4.118058 5.323289 2.984016 4.058907 2.908440 4.317163 2.212651 5.305841 4.788320 5.672512 4.515835 1.106181 2.830025 2.218196 4.277296 3.938367 3.188663 3.621722 3.095741 6.321683 5.677451 5.287975 4.186705 6.456572 6.130842 5.768392 4.884944 3.935865 5.482754 0.000000 4.351268 5.623988 3.527140 4.901835 2.793664 5.605515 2.206308 5.875804 6.074901 6.973650 4.248020 1.106303 3.518986 3.160406 5.045432 3.768079 2.492059 5.112922 2.515916 6.923961 6.791984 6.749219 5.377277 7.619755 7.597012 6.999476 4.259085 3.609077 5.279107 1.788257 0.000000 5.462239 6.605573 4.254450 5.246013 3.535738 5.680587 2.198669 6.518391 6.409847 6.852507 5.722086 1.105866 2.787568 3.786728 5.132102 4.359077 3.724837 4.916629 2.483527 7.483894 7.288018 6.904634 5.909579 7.682529 7.347535 6.693834 5.793353 5.174236 6.774089 1.780794 1.788473 0.000000 4.464543 5.096362 2.961999 2.936249 2.936202 3.084458 2.207696 4.435493 4.308927 3.889964 5.481928 2.819730 1.105878 2.791552 2.555398 3.357717 3.913001 2.320616 3.092828 5.166486 5.153893 4.778177 4.340916 4.789781 4.424563 3.577110 5.766116 5.412036 6.426780 2.651538 3.845609 3.152278 0.000000 5.717385 6.426144 4.239178 4.462976 3.553756 4.846075 2.193639 5.852014 6.076918 5.523096 6.484383 2.787354 1.106162 4.141406 3.865115 3.852613 4.336964 4.093924 2.474866 6.566044 6.904221 6.542617 6.021661 6.395347 6.052633 5.002124 6.524694 6.333335 7.531200 3.168299 3.799577 2.569149 1.783156 0.000000 4.873897 5.253039 3.489443 3.313911 2.840284 4.033186 2.208594 4.516582 5.438914 4.513543 5.823648 3.521567 1.106063 3.833778 2.443601 2.680647 3.834696 3.650046 2.524154 5.086459 6.050472 6.078872 5.566148 5.192041 5.277891 3.884277 5.794180 5.979802 6.805771 3.854154 4.382963 3.804975 1.789512 1.787618 0.000000 0.8719488 0.6343414 0.4492581 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7178 LenP2D= 24142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.48D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -540.731583925359 -540.826973606631 -0.095389681272 -541.022645491188 -0.195671884557 -541.001930360597 0.020715130591 -541.059558502394 -0.057628141797 -541.060644562466 -0.001086060072 -541.060676834586 -0.000032272120 -541.060680178374 -0.000003343788 -541.061023696399 -0.000343518024 -541.061024259255 -0.000000562856 -541.061024277604 -0.000000018349 -541.061024455593 -0.000000177989 -541.061024469788 -0.000000014195 -541.061024471704 -0.000000001916 -541.061024471931 -0.000000000226 -541.061024471948 -0.000000000018 -541.061024471963 -0.000000000014 -541.061024472 17 5.385832658354e+02 -3.026906548204e+03 1.061759201933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.56617037e-01 -5.61612211e-01 -9.90011544e-02 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 7 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 1 1 1 1 1 1 1 0.019329726 0.011182832 -0.006531333 -0.023229890 0.011955705 -0.002332942 -0.003873411 -0.003659179 0.008053601 0.002549750 0.001609879 0.004203805 0.006519231 0.009520029 -0.003287444 0.005300705 -0.009092191 0.001026214 0.007314914 0.002924144 -0.005130855 0.012448035 -0.011606498 -0.001319634 0.000181774 0.004237070 0.003860087 0.000173270 -0.003660646 0.001219843 -0.009367318 -0.000980210 0.012820154 0.002093210 0.000288315 0.001564341 -0.000530723 -0.004325373 0.000807276 -0.001006713 -0.000013872 -0.009219226 -0.000556525 -0.000884965 0.003531261 -0.001484872 -0.000861999 -0.001259704 0.000673199 -0.001173111 0.001885659 -0.013398010 0.003563337 -0.001393829 -0.005193171 -0.001186505 0.003395036 -0.008546822 0.005214078 -0.005266703 -0.005040172 0.001641458 -0.002992343 -0.000510900 -0.006660977 0.003670418 0.002553001 0.002882282 0.003672797 -0.005769019 0.003632203 -0.002057898 -0.001647853 -0.005481667 0.003427730 0.004816992 -0.001757046 -0.006115885 0.002394886 -0.000460458 -0.005711000 0.001956318 0.000746942 0.000268513 0.000201772 -0.003553738 -0.000548451 -0.003338202 -0.002195556 0.003521839 0.002479992 0.007111121 0.001436011 0.004836577 -0.004837630 0.001065095 0.003586374 0.000221873 -0.000047803 0.005972392 -0.003935071 0.001417564 -0.001888516 -0.000404574 -0.007632194 0.023229890 0.005678174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.072740657162 -541.072774125525 -0.000033468363 -541.072871116629 -0.000096991104 -541.072865574815 0.000005541814 -541.072872248354 -0.000006673539 -541.072872261871 -0.000000013517 -541.072872315692 -0.000000053821 -541.072872318650 -0.000000002958 -541.072872318760 -0.000000000109 -541.072872318769 -0.000000000009 -541.072872319 10 5.381653138951e+02 -3.004416971025e+03 1.050827640448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016423 -14.013117 -9.930727 -9.914450 -9.906874 -9.903513 -9.902805 -9.902751 -9.891889 -9.884393 -9.883682 -9.879915 -9.872056 -0.917931 -0.750961 -0.741956 -0.718756 -0.676628 -0.617826 -0.613147 -0.609698 -0.603693 -0.546141 -0.510324 -0.494949 -0.483638 -0.445036 -0.418601 -0.402974 -0.394587 -0.392016 -0.385776 -0.377839 -0.371570 -0.364690 -0.345452 -0.343435 -0.335266 -0.331394 -0.327195 -0.319618 -0.305322 -0.299699 -0.289437 -0.285597 -0.281988 -0.277571 -0.274313 -0.269805 -0.213583 -0.152127 -0.022612 0.070112 0.078572 0.081114 0.086124 0.103023 0.108455 0.114734 0.117324 0.124568 0.129586 0.133728 0.139218 0.144447 0.145238 0.151625 0.153838 0.159744 0.168560 0.173057 0.175878 0.180834 0.185938 0.191690 0.194121 0.198724 0.204038 0.208048 0.213485 0.221194 0.231464 0.236263 0.240913 0.248853 0.263560 0.270566 0.282881 0.287623 0.293059 0.304586 0.312577 0.329296 0.330089 0.337688 0.341278 0.355605 0.359219 0.367174 0.377400 0.383205 0.393838 0.401907 0.406673 0.410787 0.438110 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-0.59654 0.29684 0.47126 0.12895 0.74768 -0.47615 0.34558 -0.63550 -0.01893 -0.55561 0.09094 0.34650 -0.30672 0.53815 0.08405 0.15868 0.16168 -0.08983 0.00088 1.28880 -0.07047 -0.07659 0.19207 -0.08894 0.04556 -0.80408 0.08312 -0.16647 -0.00797 0.11388 0.09167 0.03843 0.48897 0.17420 0.08925 -0.04452 -0.26686 0.15779 -0.37924 -0.32041 -0.15966 -0.25970 -0.03172 -0.55110 -0.11964 -0.16021 -0.29276 -0.48557 0.00399 -0.53111 0.37522 0.45052 -0.07879 0.79689 0.64092 -0.88643 0.19832 -0.30946 -0.54585 -0.07486 -0.68704 0.22359 0.04480 -0.62573 0.54263 -0.13174 -0.24313 -0.09672 -1.45533 -0.83687 -0.60286 0.62959 0.19835 0.49712 -0.43060 -0.15411 0.18552 -1.17071 -0.39865 -0.43764 -0.01273 0.05429 0.13414 0.11367 0.15318 -0.02401 -0.06546 0.03598 0.00017 0.06885 -0.07331 0.06974 0.05753 -0.01067 -0.02590 0.03818 0.01063 0.00132 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15932 0.83098 0.83054 0.72373 0.97271 0.94403 1.10315 0.17914 0.10604 0.28551 1.16004 0.83008 0.91121 0.78118 0.90325 1.10318 0.82354 0.16090 0.18990 0.12201 1.17441 0.81401 0.73158 0.60726 0.85898 0.79098 0.92140 0.00741 0.02864 0.17691 1.17435 0.81400 0.72795 0.59837 0.86404 0.88449 0.87172 0.04578 0.05476 0.09696 1.17431 0.81414 0.72230 0.65943 0.85759 0.89483 0.90281 0.06213 0.16133 0.20129 1.17438 0.81411 0.72650 0.56124 0.88150 0.85649 0.85584 0.07501 0.05613 0.04391 1.17436 0.81418 0.72463 0.55519 0.87771 0.85340 0.86583 0.09359 0.02214 0.03444 1.17436 0.81417 0.76087 0.50146 0.88440 0.83651 0.86800 0.23345 0.12086 0.18912 1.17424 0.81432 0.72335 0.70349 0.90186 0.91442 0.89132 0.20952 0.18898 0.19093 1.17426 0.81429 0.72405 0.70304 0.90451 0.89688 0.90113 0.21064 0.20509 0.20122 1.17425 0.81442 0.73657 0.68458 0.94423 0.81740 0.92873 0.22443 0.11433 0.19909 1.17427 0.81433 0.72517 0.69144 0.91170 0.91626 0.87221 0.22807 0.23774 0.14238 1.17426 0.81431 0.72471 0.69724 0.91690 0.87214 0.91308 0.21801 0.14668 0.23365 0.51801 0.26221 0.51634 0.27199 0.51394 0.26461 0.51576 0.27566 0.51729 0.29093 0.51694 0.29000 0.51277 0.23307 0.50929 0.26141 0.51121 0.28685 0.51243 0.25128 0.51097 0.26666 0.51086 0.27448 0.51162 0.27917 0.51175 0.27713 0.51217 0.26957 0.50968 0.24126 0.51200 0.27905 0.51151 0.27408 0.51084 0.27401 0.51303 0.27120 0.51100 0.27748 0.51187 0.27810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N 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 H H H H H H H -0.135142 0.014705 -0.111595 -0.132433 -0.450146 -0.045103 -0.015490 -0.383200 -0.712438 -0.735106 -0.638025 -0.713566 -0.710986 0.219780 0.211667 0.221444 0.208587 0.191783 0.193065 0.254156 0.229306 0.201944 0.236292 0.222374 0.214659 0.209210 0.211119 0.218264 0.249055 0.208948 0.214407 0.215150 0.215763 0.211521 0.210030 0.00000 9.15845685e-01 -5.08260926e-01 2.00401606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3278 -1.2919 0.5094 2.7106 -84.4226 -83.1883 -82.8229 5.5804 -0.2121 3.0900 -0.9446 0.2896 0.6550 5.5804 -0.2121 3.0900 6.7482 17.9028 -10.5513 9.6043 -7.9750 -5.8980 -1.9730 1.0798 9.0775 -2.8752 -1982.2814 -1368.8807 -489.0315 -45.0119 -29.7121 -33.8262 -21.5190 -36.5610 -34.7541 -582.0170 -414.6656 -314.2019 -11.6337 -31.1713 -11.3921 0 -541.0728723 8.485E-9 1.877E-5 -0.7023212,0.2153226,0.4869986,4.1489202,-0.1576898,2.2973105 C01 [X(C11H22N2)] 0.9158457 -0.5082609 0.2004016 @ 0.000045981 -0.000051135 0.000048313 -0.000071852 0.000026779 -0.000021720 -0.000064001 0.000049127 0.000038212 0.000019604 0.000031190 -0.000038805 0.000049841 -0.000004996 -0.000018458 -0.000030894 -0.000017362 0.000028918 0.000004435 0.000008885 -0.000027664 0.000042695 0.000003935 0.000015874 0.000016881 0.000000281 -0.000005475 -0.000011314 0.000003347 -0.000005595 0.000006715 -0.000005237 -0.000007822 0.000003462 -0.000017726 -0.000003207 -0.000011422 -0.000008398 -0.000000436 0.000008210 -0.000007526 -0.000007605 -0.000000187 -0.000003796 0.000010704 -0.000002324 -0.000006746 0.000005962 0.000012288 -0.000012301 -0.000001250 -0.000005190 0.000005283 0.000000264 0.000003713 -0.000011090 -0.000012072 -0.000004926 0.000015885 0.000006241 -0.000001223 0.000012713 0.000008189 -0.000003200 -0.000000194 0.000000779 0.000003473 0.000002710 0.000001499 -0.000007632 0.000014900 0.000001312 -0.000008135 0.000004128 -0.000000347 -0.000013247 0.000005675 -0.000000297 0.000007380 0.000007128 0.000004460 0.000010304 -0.000006676 0.000004515 0.000013473 0.000003989 0.000010164 0.000001249 -0.000013075 0.000000247 0.000003041 -0.000011721 -0.000004027 0.000001053 -0.000011559 -0.000012155 -0.000005263 0.000001186 -0.000010697 -0.000007547 -0.000006028 -0.000003818 -0.000005441 -0.000001576 -0.000004203 160.1311 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266162 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28561.inp" -scrdir="/scratch/" chk=000266162-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 000266162 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 14 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 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000095 0.093783 0.029285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.731581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.3511330076 174 400 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401499 0.000000 1.509390 2.403534 0.000000 2.382555 2.388948 1.572010 0.000000 2.551773 3.378028 1.557167 2.626488 0.000000 3.399541 3.449655 2.640470 1.568127 3.885746 0.000000 3.932094 4.830085 2.645368 3.501440 1.558804 4.389243 0.000000 2.211309 1.321759 2.393623 1.528854 3.389209 2.585071 4.638612 0.000000 3.381998 3.473674 3.178198 2.595722 4.684482 1.546676 5.354195 3.048676 0.000000 4.671377 4.344066 3.988227 2.562934 5.044604 1.547034 5.476491 3.190059 2.549301 0.000000 1.460273 2.436518 2.620487 3.796790 3.101370 4.808203 4.441994 3.541267 4.631386 6.125959 0.000000 4.369110 5.543656 3.225092 4.364928 2.577060 4.927630 1.549597 5.548119 5.579112 6.206615 4.626592 0.000000 4.680762 5.329779 3.203191 3.389362 2.605436 3.937876 1.548039 4.752983 5.188416 4.704616 5.535555 2.548217 0.000000 2.132668 3.224292 1.107086 2.220445 2.191147 2.653207 2.743439 3.245542 2.948487 4.160158 3.013759 2.794713 3.250886 0.000000 3.244425 3.186502 2.213316 1.106696 2.636999 2.168690 3.239976 2.183332 3.518487 2.688780 4.553628 4.386936 2.815633 2.895965 0.000000 2.952590 3.341010 2.182904 2.692119 1.108723 4.149722 2.194983 3.183360 5.113070 5.043231 3.582491 3.523522 2.885557 3.077120 2.402884 0.000000 2.626797 3.617864 2.181746 3.510708 1.108394 4.767083 2.157452 3.995761 5.328263 6.013740 2.602359 2.736439 3.523653 2.679124 3.673885 1.775095 0.000000 3.896885 4.261534 2.812432 2.162315 3.846322 1.112426 3.952606 3.499136 2.166373 2.162364 5.191787 4.305263 3.334135 2.496812 2.490494 4.279249 4.761105 0.000000 4.671926 5.499011 3.544699 4.371578 2.144210 5.395070 1.111260 5.356336 6.408381 6.381488 4.990733 2.154296 2.154272 3.781595 3.965710 2.426051 2.432088 5.002651 0.000000 3.241267 2.090090 3.459157 2.346650 4.347112 3.100868 5.545096 1.090630 3.565808 3.187196 4.486748 6.552753 5.489299 4.289311 2.718794 3.959990 4.980121 4.115315 6.202437 0.000000 3.413917 3.111962 3.609279 2.892550 5.126557 2.196695 6.028676 2.759250 1.105735 2.808633 4.636720 6.386778 5.942052 3.640935 3.850012 5.402351 5.701906 3.095583 7.022338 3.048270 0.000000 4.449177 4.566774 4.156844 3.551798 5.617316 2.193743 6.096998 4.092577 1.105998 2.796675 5.636369 6.184155 5.771117 3.753317 4.346295 6.089484 6.287745 2.496635 7.182392 4.489014 1.790180 0.000000 2.883777 3.359563 2.821265 2.834264 4.340692 2.209604 5.032337 3.318028 1.104303 3.522142 3.920519 5.025865 5.148612 2.363840 3.851937 4.957875 4.804293 2.540218 6.092822 4.065744 1.780487 1.790801 0.000000 4.719542 4.076323 4.350014 2.851666 5.452710 2.200258 6.127322 2.907492 2.826304 1.106136 6.160794 6.948258 5.498983 4.699154 3.069394 5.316296 6.351365 3.095251 6.981206 2.567848 2.634215 3.181811 3.841033 0.000000 5.504465 5.259077 4.819816 3.531210 5.936995 2.198240 6.225982 4.191947 2.786226 1.105661 6.931393 6.784195 5.358949 4.787035 3.706728 6.040265 6.896117 2.511342 7.178220 4.176009 3.136865 2.577160 3.810290 1.784338 0.000000 5.132169 4.820440 4.243374 2.795991 4.993414 2.207262 5.248938 3.567548 3.521134 1.106735 6.574817 6.151825 4.261967 4.514868 2.458163 4.846557 6.046062 2.514535 6.041566 3.519062 3.836814 3.806437 4.385635 1.789464 1.789031 0.000000 2.166452 2.887126 3.069959 4.239341 3.015196 5.476951 4.384707 3.932334 5.528885 6.713804 1.112567 4.739701 5.606689 3.652300 4.784630 3.290777 2.282716 5.838848 4.693394 4.810748 5.522268 6.571675 4.903122 6.728738 7.608654 7.017300 0.000000 2.103016 3.348053 2.840040 4.239903 3.256660 5.057866 4.305454 4.313331 4.801797 6.504973 1.104468 4.117456 5.493824 2.841607 5.000612 4.007806 2.652316 5.234814 4.893308 5.331023 5.006001 5.697106 3.913805 6.693814 7.211380 6.969294 1.799201 0.000000 2.088650 2.610826 3.498505 4.442750 4.156204 5.324187 5.527002 3.884441 4.886960 6.564275 1.102180 5.680031 6.557983 3.853459 5.295224 4.540225 3.688053 5.842179 6.085899 4.684434 4.683236 5.857004 4.187447 6.452527 7.326682 7.129907 1.790595 1.791094 0.000000 4.118058 5.323290 2.984016 4.058907 2.908440 4.317164 2.212651 5.305841 4.788321 5.672512 4.515834 1.106182 2.830025 2.218196 4.277297 3.938368 3.188663 3.621722 3.095740 6.321683 5.677451 5.287977 4.186705 6.456573 6.130842 5.768393 4.884943 3.935865 5.482754 0.000000 4.351268 5.623989 3.527139 4.901835 2.793665 5.605516 2.206308 5.875804 6.074901 6.973650 4.248020 1.106302 3.518987 3.160406 5.045432 3.768080 2.492059 5.112922 2.515916 6.923961 6.791984 6.749219 5.377277 7.619755 7.597012 6.999475 4.259085 3.609077 5.279107 1.788256 0.000000 5.462239 6.605574 4.254451 5.246013 3.535739 5.680588 2.198670 6.518391 6.409847 6.852507 5.722086 1.105866 2.787569 3.786728 5.132103 4.359078 3.724837 4.916629 2.483527 7.483894 7.288018 6.904635 5.909579 7.682529 7.347535 6.693834 5.793353 5.174236 6.774089 1.780794 1.788473 0.000000 4.464543 5.096362 2.961999 2.936249 2.936202 3.084459 2.207695 4.435492 4.308927 3.889963 5.481927 2.819731 1.105878 2.791553 2.555399 3.357718 3.913001 2.320616 3.092829 5.166486 5.153893 4.778177 4.340915 4.789780 4.424563 3.577110 5.766115 5.412036 6.426780 2.651539 3.845609 3.152278 0.000000 5.717385 6.426145 4.239179 4.462976 3.553756 4.846076 2.193639 5.852014 6.076919 5.523096 6.484383 2.787354 1.106162 4.141407 3.865116 3.852614 4.336965 4.093924 2.474866 6.566044 6.904221 6.542618 6.021661 6.395347 6.052634 5.002124 6.524693 6.333335 7.531200 3.168300 3.799577 2.569149 1.783157 0.000000 4.873898 5.253040 3.489443 3.313911 2.840284 4.033186 2.208593 4.516582 5.438915 4.513543 5.823648 3.521566 1.106063 3.833778 2.443602 2.680647 3.834697 3.650046 2.524154 5.086459 6.050472 6.078873 5.566148 5.192041 5.277892 3.884278 5.794180 5.979802 6.805771 3.854154 4.382963 3.804975 1.789512 1.787617 0.000000 C11H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,13,9,10,11,5,8,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,12.2/rA:35NN2CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s4;s6;s6;s1;s7;s7;s3;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8719489 0.6343414 0.4492581 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= 7503 NPrTT= 36924 LenC2= 7178 LenP2D= 24142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.48D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -540.754325728136 -540.843025255965 -0.088699527829 -541.026129391356 -0.183104135391 -540.659069587249 0.367059804107 -541.021957513719 -0.362887926470 -541.072424218088 -0.050466704369 -541.072635533223 -0.000211315134 -541.072672614287 -0.000037081064 -541.072677139660 -0.000004525373 -541.072816989881 -0.000139850222 -541.072817283392 -0.000000293510 -541.072817140150 0.000000143242 -541.072817426058 -0.000000285908 -541.072817450390 -0.000000024332 -541.072817450803 -0.000000000413 -541.072817450890 -0.000000000087 -541.072817450870 0.000000000020 -541.072817451 17 5.381656255248e+02 -3.004417336411e+03 1.050827760428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597619. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.60D+02 6.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 5.72D+01 2.11D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 8.55D-02 2.61D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 1.90D-05 3.23D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.03D-09 3.42D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 2.76D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.480 6.824 138.572 7.463 4.806 111.606 215.984 18.919 234.290 25.833 19.515 199.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934S Sun Mar 4 09:27:45 2018 -14.01644 -14.01312 -9.93073 -9.91445 -9.90687 -9.90349 -9.90280 -9.90273 -9.89189 -9.88439 -9.88368 -9.87991 -9.87204 -0.91793 -0.75096 -0.74195 -0.71875 -0.67663 -0.61782 -0.61314 -0.60970 -0.60369 -0.54614 -0.51032 -0.49495 -0.48364 -0.44504 -0.41858 -0.40297 -0.39459 -0.39202 -0.38577 -0.37783 -0.37157 -0.36469 -0.34545 -0.34343 -0.33527 -0.33139 -0.32719 -0.31962 -0.30532 -0.29970 -0.28944 -0.28559 -0.28199 -0.27757 -0.27431 -0.26980 -0.21358 -0.15213 -0.02262 0.07012 0.07857 0.08112 0.08613 0.10303 0.10846 0.11474 0.11733 0.12457 0.12959 0.13373 0.13922 0.14444 0.14525 0.15163 0.15385 0.15975 0.16857 0.17308 0.17588 0.18083 0.18595 0.19169 0.19413 0.19873 0.20404 0.20806 0.21349 0.22120 0.23146 0.23628 0.24091 0.24886 0.26356 0.27056 0.28288 0.28764 0.29308 0.30459 0.31258 0.32929 0.33010 0.33769 0.34129 0.35560 0.35923 0.36718 0.37740 0.38323 0.39385 0.40191 0.40664 0.41078 0.43810 0.44927 0.45800 0.47052 0.47749 0.48285 0.50013 0.50276 0.52528 0.54610 0.54956 0.58378 0.61526 0.64045 0.64472 0.65351 0.70292 0.72211 0.76387 0.80669 0.82614 0.85459 0.88037 0.88852 0.90596 0.93840 0.96239 0.97488 0.99813 1.00373 1.01284 1.03216 1.04504 1.06449 1.07532 1.08469 1.09335 1.11321 1.12003 1.13007 1.14217 1.15464 1.16064 1.17343 1.19864 1.22533 1.25816 1.27890 1.29167 1.30647 1.31932 1.36531 1.39751 1.46894 1.52568 1.53703 22.45679 22.50708 22.54988 22.58727 22.60961 22.63229 22.64884 22.66080 22.67600 22.69022 22.71731 31.47490 31.52826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N 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 H H H H H H H -0.135241 0.014814 -0.112149 -0.131637 -0.449680 -0.044763 -0.016056 -0.383452 -0.712383 -0.735215 -0.638016 -0.713374 -0.710769 0.219814 0.211451 0.221426 0.208558 0.191657 0.193163 0.254159 0.229221 0.201894 0.236248 0.222357 0.214645 0.209194 0.211128 0.218278 0.249050 0.208933 0.214382 0.215137 0.215729 0.211487 0.210008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.135241 0.014814 0.107664 0.079814 -0.019695 0.146894 0.177108 -0.129293 -0.045020 -0.089019 0.040440 -0.074922 -0.073545 0.00000 8.22784491e-01 -6.46321202e-01 2.05422335e-01 1.40479509e+02 6.82428167e+00 1.38572036e+02 7.46326892e+00 4.80624829e+00 1.11606460e+02 -22.0690 -16.8312 -10.2030 -0.0006 -0.0002 0.0003 7.4684 49.0325 61.2070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2826 47.0928 61.1783 95.4845 115.9997 159.6943 176.6290 187.7087 193.7319 199.7107 202.4491 222.3107 239.4979 259.5213 305.0969 314.1761 357.8860 366.3887 393.0764 451.0378 482.2383 522.7775 587.5522 646.0277 741.8671 780.4273 791.1442 804.0696 861.2272 865.4563 902.9414 910.4591 924.9568 938.8177 953.5035 956.1607 961.6910 975.3473 1001.9118 1033.2455 1085.6111 1089.0998 1111.5919 1121.2541 1150.0192 1161.2335 1186.6258 1191.7684 1216.6126 1234.0156 1240.7371 1260.7613 1269.4253 1281.1932 1312.3601 1316.9807 1322.4928 1334.5221 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