Gaussian 09 GINC-KIMIK2031 CBGUSER 000207942 EM64L-G09RevD.01 10-Nov-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 170.14579999999995 0 1 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28999.inp" -scrdir="/scratch/" chk=000207942.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 000207942 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 14 12 12 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 14.0030740 12.0000000 12.0000000 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 2 0 0 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 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 3 28 29 4 6 8 9 4 5 10 15 16 7 17 18 7 11 12 19 20 21 22 23 24 25 26 27 13 30 14 31 14 32 33 1.4922 1.0138 1.014 1.5514 1.5265 1.5472 1.5404 1.5431 1.5465 1.5527 1.1052 1.1084 1.5021 1.1113 1.1088 1.4054 1.4063 1.4072 1.0947 1.0938 1.0949 1.0935 1.092 1.1008 1.0935 1.0937 1.0945 1.3947 1.0897 1.3939 1.0877 1.3986 1.087 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 28 4 4 4 6 6 8 1 1 1 4 4 5 2 2 2 3 3 15 3 3 3 7 7 17 2 2 7 5 5 6 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 6 6 13 7 7 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 29 29 6 8 9 8 9 9 4 5 10 5 10 10 3 15 16 15 16 16 7 17 18 17 18 18 7 11 11 6 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 30 30 14 31 31 14 32 32 13 33 33 111.766 111.5454 107.8668 112.4641 107.1175 110.3271 109.4047 108.2298 109.2587 110.3882 109.1812 110.2466 109.6696 108.7066 108.6213 115.1852 108.9781 108.8475 110.0533 107.7765 105.5528 113.8335 109.2353 109.7456 108.1397 110.0589 105.4753 122.5997 118.7215 118.6558 122.5712 117.5288 119.8778 111.3599 111.3568 111.6268 108.0829 107.1641 107.0256 111.8647 111.8701 110.2735 107.8067 107.0281 107.7826 111.7415 111.6441 111.7164 107.6134 106.9983 106.8451 121.3062 119.5289 119.1647 120.7292 119.7542 119.5162 119.7562 120.1066 120.1368 119.6734 120.158 120.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 28 28 28 29 29 29 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 5 5 5 3 3 17 17 18 18 2 2 11 11 2 2 7 7 5 5 6 6 6 6 30 30 7 7 31 31 11 11 32 32 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 10 4 5 10 3 15 16 3 15 16 3 15 16 7 11 7 11 7 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 25 26 27 25 26 27 25 26 27 6 12 6 12 6 12 5 12 5 12 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 -178.8496 -58.2197 61.0327 60.2983 -179.0718 -59.8194 37.6434 161.8664 -83.4886 157.8768 -77.9002 36.7448 -83.2985 40.9244 155.5694 -10.5389 171.2326 -129.442 52.3295 111.5984 -66.6301 -67.3719 53.3443 172.8972 54.7943 175.5106 -64.9366 173.1146 -66.1691 53.3837 -173.3799 -52.3066 67.6334 63.1828 -175.7439 -55.8039 -55.8692 65.2042 -174.8559 64.3125 -59.3442 -173.9753 -56.0248 -179.6815 65.6875 -174.648 61.6952 -52.9358 -74.5978 164.4299 49.2475 46.4706 -74.5016 170.3159 165.1466 44.1743 -71.0081 -60.6255 59.9534 179.5328 178.248 -61.1731 58.4063 58.9669 179.5458 -60.8748 -21.9663 159.7508 99.6161 -78.6669 -145.6418 36.0752 3.2196 -178.5364 -178.5508 -0.3068 178.7565 -1.0857 0.4572 -179.385 178.3762 -1.836 0.0449 179.8327 -0.3388 179.883 179.504 -0.2743 0.0788 179.9239 -179.7095 0.1356 0.0657 -179.7793 179.8439 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 37479 LenC2= 7208 LenP2D= 24658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.85D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00236 0.00237 0.00303 0.00465 0.00672 0.01065 0.01345 0.01589 0.02062 0.02076 0.02094 0.02129 0.02132 0.02147 0.02838 0.02990 0.03588 0.04325 0.04759 0.04839 0.05089 0.05322 0.05354 0.05395 0.05514 0.05524 0.05526 0.05694 0.05922 0.06708 0.07564 0.08456 0.09030 0.09764 0.10619 0.13554 0.14011 0.14643 0.15838 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16061 0.16118 0.16205 0.16231 0.17663 0.21991 0.22564 0.22818 0.25005 0.26932 0.27262 0.27417 0.27720 0.28189 0.28990 0.30667 0.32303 0.32457 0.32616 0.32771 0.32914 0.33117 0.33709 0.34279 0.34296 0.34313 0.34382 0.34399 0.34438 0.34697 0.34736 0.35034 0.35106 0.35151 0.35212 0.40241 0.41335 0.44326 0.45254 0.45344 0.45769 0.45874 0.47351 RFO step: Lambda=-8.04960489D-08. 1 2 0.00047648 0.00000018 0.00000038 0.00000035 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 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 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 D95 D96 2.81165 1.94148 1.94197 2.94988 2.91899 2.94745 2.94787 2.93122 2.92357 2.94256 2.09722 2.09588 2.87582 2.09727 2.09612 2.68984 2.68474 2.68039 2.08948 2.09190 2.08758 2.08877 2.09336 2.08237 2.09222 2.09192 2.09180 2.66401 2.07197 2.66363 2.07487 2.67148 2.07106 2.07089 1.97105 1.97074 1.93970 1.95002 1.86806 1.92690 1.92253 1.90251 1.89292 1.92218 1.89239 1.94801 1.88411 1.90543 1.91058 2.03901 1.89362 1.89472 1.91240 1.86015 1.85539 1.98968 1.88138 1.91474 1.90838 1.91532 1.84876 2.13893 2.08087 2.06315 2.12592 2.07091 2.08602 1.94047 1.91930 1.95123 1.89004 1.88406 1.87645 1.93739 1.92247 1.91643 1.88085 1.89887 1.90717 1.92781 1.92702 1.95700 1.88239 1.88470 1.88254 2.12916 2.08304 2.07098 2.12320 2.07333 2.08665 2.08646 2.09560 2.10111 2.07834 2.10078 2.10405 -2.98129 -0.92330 1.18250 1.08267 3.14066 -1.03672 0.62746 2.79872 -1.47513 2.73340 -1.37852 0.63082 -1.49284 0.67842 2.68776 -0.13189 3.03331 -2.20575 0.95944 2.00246 -1.11553 -1.14478 0.94835 3.03138 0.97857 3.07170 -1.12846 3.05938 -1.13067 0.95236 -3.10176 -1.02000 1.08112 1.03320 3.11495 -1.06711 -1.06017 1.02159 3.12271 1.06603 -1.09567 -3.09634 -0.99706 3.12443 1.12375 -3.07257 1.04891 -0.95176 -1.21853 2.94269 0.93725 0.86355 -1.25841 3.01934 2.93578 0.81383 -1.19161 -1.05014 1.03036 3.13006 3.10397 -1.09872 1.00098 1.04500 3.12550 -1.05798 -0.43978 2.72968 1.66717 -1.44655 -2.59525 0.57421 0.05042 -3.11927 -3.11454 -0.00105 3.12735 -0.01368 0.00833 -3.13269 3.10768 -0.03628 -0.00670 3.13253 -0.00786 3.13880 3.13316 -0.00336 0.00724 -3.14072 -3.13197 0.00325 0.00000 -3.13521 3.13651 0.00130 0.00003 0.00004 0.00002 0.00006 0.00000 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 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0.00037 0.00037 0.00030 0.00026 0.00027 0.00020 -0.00004 0.00007 0.00000 0.00012 0.00000 0.00012 -0.00009 -0.00020 0.00063 0.00052 0.00029 0.00016 -0.00040 -0.00053 -0.00040 -0.00022 -0.00029 -0.00010 0.00004 0.00005 0.00017 0.00018 -0.00008 0.00012 -0.00026 -0.00007 0.00020 0.00001 0.00019 0.00000 0.00007 0.00007 0.00004 0.00021 0.00006 -0.00009 -0.00024 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00004 0.00003 0.00008 0.00007 0.00009 0.00005 0.00013 0.00010 0.00005 0.00008 0.00011 0.00002 0.00002 0.00004 0.00001 0.00003 0.00004 0.00005 -0.00004 -0.00007 0.00008 0.00004 0.00007 0.00008 -0.00024 -0.00011 0.00016 0.00008 -0.00014 -0.00006 0.00005 0.00010 -0.00002 0.00006 -0.00011 -0.00008 0.00005 0.00003 0.00005 0.00008 -0.00007 -0.00006 0.00007 0.00004 -0.00007 0.00006 -0.00010 0.00006 -0.00008 0.00006 0.00002 -0.00005 0.00003 0.00004 0.00001 -0.00004 0.00000 0.00020 0.00023 0.00008 -0.00008 -0.00001 -0.00043 -0.00001 -0.00006 0.00001 0.00008 0.00005 -0.00006 -0.00008 0.00002 0.00006 -0.00007 0.00003 0.00004 0.00003 0.00003 -0.00006 0.00004 0.00004 -0.00008 0.00085 0.00087 0.00072 0.00084 0.00086 0.00071 -0.00052 -0.00049 -0.00053 -0.00074 -0.00072 -0.00076 -0.00046 -0.00044 -0.00048 0.00035 -0.00049 0.00040 -0.00044 0.00041 -0.00044 0.00085 0.00086 0.00091 0.00080 0.00081 0.00086 0.00063 0.00064 0.00069 0.00027 0.00044 0.00010 0.00024 0.00041 0.00007 0.00049 0.00066 0.00032 0.00025 0.00031 0.00021 0.00034 0.00041 0.00030 0.00028 0.00035 0.00024 0.00004 -0.00005 0.00010 0.00008 -0.00001 0.00014 0.00021 0.00012 0.00027 0.00040 0.00045 0.00034 0.00028 0.00033 0.00021 0.00017 0.00022 0.00011 -0.00020 0.00002 -0.00019 0.00003 -0.00020 0.00001 -0.00003 -0.00024 0.00081 0.00060 0.00030 0.00020 -0.00051 -0.00061 -0.00050 -0.00028 -0.00029 -0.00007 0.00009 0.00007 0.00020 0.00018 -0.00013 0.00013 -0.00035 -0.00009 0.00023 -0.00003 0.00025 -0.00001 2.81172 1.94156 1.94201 2.95010 2.91905 2.94736 2.94762 2.93124 2.92351 2.94254 2.09721 2.09587 2.87585 2.09727 2.09615 2.68985 2.68478 2.68042 2.08956 2.09197 2.08767 2.08882 2.09349 2.08247 2.09227 2.09199 2.09191 2.66403 2.07199 2.66367 2.07488 2.67151 2.07111 2.07093 1.97101 1.97067 1.93977 1.95006 1.86812 1.92698 1.92229 1.90240 1.89309 1.92226 1.89225 1.94795 1.88416 1.90552 1.91056 2.03907 1.89351 1.89464 1.91245 1.86018 1.85545 1.98976 1.88131 1.91468 1.90845 1.91536 1.84870 2.13899 2.08077 2.06321 2.12584 2.07097 2.08604 1.94041 1.91934 1.95127 1.89005 1.88402 1.87645 1.93759 1.92270 1.91651 1.88077 1.89886 1.90674 1.92781 1.92696 1.95701 1.88246 1.88474 1.88248 2.12909 2.08306 2.07104 2.12313 2.07337 2.08669 2.08648 2.09563 2.10106 2.07838 2.10082 2.10397 -2.98044 -0.92243 1.18322 1.08351 3.14152 -1.03601 0.62694 2.79822 -1.47566 2.73266 -1.37924 0.63006 -1.49331 0.67797 2.68727 -0.13153 3.03281 -2.20535 0.95899 2.00287 -1.11597 -1.14393 0.94921 3.03229 0.97937 3.07250 -1.12760 3.06002 -1.13003 0.95305 -3.10149 -1.01956 1.08122 1.03343 3.11536 -1.06704 -1.05968 1.02225 3.12303 1.06628 -1.09536 -3.09614 -0.99671 3.12483 1.12405 -3.07229 1.04926 -0.95152 -1.21850 2.94264 0.93735 0.86363 -1.25842 3.01948 2.93600 0.81395 -1.19134 -1.04974 1.03081 3.13039 3.10425 -1.09839 1.00120 1.04517 3.12572 -1.05788 -0.43998 2.72970 1.66699 -1.44652 -2.59546 0.57422 0.05040 -3.11951 -3.11373 -0.00046 3.12765 -0.01348 0.00782 -3.13331 3.10717 -0.03656 -0.00699 3.13246 -0.00777 3.13887 3.13336 -0.00318 0.00711 -3.14059 -3.13232 0.00316 0.00023 -3.13524 3.13676 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.002359 0.000476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.447585e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 3 28 29 4 6 8 9 4 5 10 15 16 7 17 18 7 11 12 19 20 21 22 23 24 25 26 27 13 30 14 31 14 32 33 1.4879 1.0274 1.0276 1.561 1.5447 1.5597 1.5599 1.5511 1.5471 1.5571 1.1098 1.1091 1.5218 1.1098 1.1092 1.4234 1.4207 1.4184 1.1057 1.107 1.1047 1.1053 1.1078 1.1019 1.1072 1.107 1.1069 1.4097 1.0964 1.4095 1.098 1.4137 1.096 1.0959 -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 = -0.0001|-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 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 3 3 28 4 4 4 6 6 8 1 1 1 4 4 5 2 2 2 3 3 15 3 3 3 7 7 17 2 2 7 5 5 6 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 6 6 13 7 7 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 29 29 6 8 9 8 9 9 4 5 10 5 10 10 3 15 16 15 16 16 7 17 18 17 18 18 7 11 11 6 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 30 30 14 31 31 14 32 32 13 33 33 112.9327 112.915 111.1365 111.7282 107.0317 110.4033 110.1529 109.0056 108.4566 110.1329 108.426 111.6129 107.9514 109.1729 109.4681 116.8264 108.4966 108.5594 109.5725 106.5786 106.3061 114.0005 107.795 109.7067 109.342 109.7399 105.9264 122.5517 119.2252 118.2097 121.8063 118.6545 119.5201 111.1807 109.968 111.7972 108.2913 107.9486 107.5129 111.0043 110.1495 109.8036 107.7647 108.7974 109.273 110.4557 110.4099 112.1276 107.8529 107.9851 107.8618 121.9921 119.3493 118.6586 121.6501 118.7933 119.5564 119.5451 120.0693 120.3849 119.08 120.3657 120.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 28 28 28 29 29 29 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 5 5 5 3 3 17 17 18 18 2 2 11 11 2 2 7 7 5 5 6 6 6 6 30 30 7 7 31 31 11 11 32 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 10 4 5 10 3 15 16 3 15 16 3 15 16 7 11 7 11 7 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 25 26 27 25 26 27 25 26 27 6 12 6 12 6 12 5 12 5 12 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 -170.8153 -52.9015 67.7525 62.0326 179.9464 -59.3996 35.9508 160.3548 -84.5185 156.6125 -78.9834 36.1433 -85.5337 38.8703 153.9971 -7.5565 173.7957 -126.3804 54.9718 114.7327 -63.9151 -65.591 54.3365 173.6853 56.0678 175.9953 -64.6559 175.2898 -64.7827 54.5661 -177.7177 -58.442 61.9435 59.1978 178.4736 -61.1409 -60.7431 58.5327 178.9182 61.0792 -62.7772 -177.4074 -57.1271 179.0164 64.3863 -176.0455 60.0981 -54.532 -69.8169 168.6039 53.7007 49.4777 -72.1015 172.9954 168.208 46.6288 -68.2744 -60.1686 59.0351 179.3391 177.8444 -62.9519 57.3521 59.8743 179.078 -60.618 -25.1974 156.3993 95.522 -82.8813 -148.697 32.8997 2.889 -178.7211 -178.4501 -0.0603 179.1837 -0.7836 0.4771 -179.4902 178.0568 -2.0787 -0.3839 179.4806 -0.4504 179.8399 179.5171 -0.1926 0.4151 -179.9501 -179.4485 0.1864 -0.0002 -179.6343 179.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104888 0.000000 1.492168 2.612535 0.000000 2.492408 1.551357 1.543111 0.000000 2.476829 3.037417 1.546517 2.525757 0.000000 3.404319 1.526504 2.934578 2.558650 2.550413 0.000000 3.136092 2.572362 2.554521 2.897181 1.502142 1.405401 0.000000 4.579482 1.547163 3.880150 2.492656 4.228643 2.508636 3.681549 0.000000 3.113348 1.540404 3.330233 2.537681 4.016141 2.484803 3.530740 2.517680 0.000000 2.498211 3.942335 1.552711 2.515752 2.517172 4.389801 3.870452 4.954474 4.680145 0.000000 4.627267 2.524134 4.328614 3.857960 3.819967 1.406332 2.418374 2.971424 3.071660 5.795531 0.000000 4.235269 3.854611 3.819047 4.301722 2.488107 2.434292 1.407211 4.815208 4.680270 5.003491 2.780849 0.000000 5.431720 3.822026 5.174585 4.996195 4.305762 2.441596 2.805326 4.294816 4.344154 6.602431 1.394721 2.414360 0.000000 5.268556 4.345095 4.969074 5.175656 3.783910 2.819636 2.434692 5.066681 5.014477 6.268554 2.416097 1.393885 1.398583 0.000000 2.741587 2.177909 2.184530 1.105181 3.491227 3.479182 3.939413 2.868695 2.622933 2.765771 4.677060 5.345746 5.905604 6.184739 0.000000 3.431170 2.178566 2.157318 1.108369 2.781896 2.994700 3.229731 2.528484 3.452748 2.658527 4.226980 4.550819 5.301273 5.434983 1.762609 0.000000 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4.847242 3.213000 2.766906 5.239233 5.164635 6.170528 6.141746 2.598286 3.735993 4.226786 3.625143 5.426495 4.928711 5.563266 4.205585 3.369031 2.489637 3.122453 2.600284 3.785501 1.694993 0.000000 5.166169 2.740551 5.013434 4.259330 4.747133 2.178890 3.436001 2.836664 2.974976 6.488332 1.096439 3.890262 2.161508 3.425735 4.896919 4.653770 5.222557 5.535894 3.280869 3.794471 2.236970 2.359309 3.848152 3.555476 7.166274 6.951153 6.722382 5.813989 5.666564 0.000000 4.500381 4.772196 4.160545 4.927882 2.703197 3.443644 2.172010 5.787335 5.659085 5.133945 3.891848 1.097975 3.429107 2.172361 5.967564 5.108130 3.038626 2.429302 5.579389 6.720506 6.167130 5.961353 6.642150 5.367506 5.045310 6.136664 5.335394 4.295194 5.525886 4.988187 0.000000 6.384793 4.735121 6.289268 6.019704 5.457572 3.462605 3.936947 5.050841 5.106269 7.755754 2.176402 3.432119 1.095959 2.183338 6.875591 6.328464 5.897264 5.911622 5.134218 6.112395 4.570740 4.552374 6.125420 5.310217 8.170600 8.455182 7.973396 6.697429 7.126776 2.484741 4.341707 0.000000 6.134194 5.499232 5.976730 6.282974 4.708424 3.955484 3.459392 6.203875 6.156270 7.235182 3.437515 2.179311 2.185056 1.095865 7.301818 6.513880 5.073968 4.744392 6.063202 7.284190 6.138768 5.997129 7.244189 6.039596 7.335564 8.141455 7.434977 6.099005 7.080705 4.334764 2.505139 2.525101 0.000000 1.0066229 0.6094779 0.4552860 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 37479 LenC2= 7204 LenP2D= 24590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.18D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.408249839005 -560.516258299179 -0.108008460174 -560.744091303081 -0.227833003903 -560.746865167983 -0.002773864902 -560.753786378490 -0.006921210507 -560.754424323885 -0.000637945395 -560.754441117399 -0.000016793514 -560.754442731184 -0.000001613785 -560.754640437713 -0.000197706529 -560.754640831951 -0.000000394238 -560.754640760138 0.000000071813 -560.754641040924 -0.000000280786 -560.754641045557 -0.000000004633 -560.754641045842 -0.000000000286 -560.754641045873 -0.000000000031 -560.754641045870 0.000000000003 -560.754641046 16 5.582680334384e+02 -3.172287803674e+03 1.118174051452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90145210e-01 2.56539490e-01 1.02752016e-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 28 29 30 31 32 33 7 6 6 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 0.008986951 -0.003079907 0.006397832 -0.004212571 -0.004209922 0.003713818 -0.009395781 0.006770738 0.002217503 0.003449589 0.002717528 0.001053519 -0.007382832 0.000331350 0.001753709 -0.004888717 -0.003540934 0.000632804 -0.000494205 0.007770922 -0.000775772 0.002037084 -0.001085416 -0.000459983 0.001623374 0.004710721 -0.010475715 0.002946478 -0.001856999 0.002851704 0.001454452 -0.005349528 -0.000804823 0.000084232 0.000545675 -0.000265483 0.007784653 -0.004878918 -0.001227338 0.008613644 0.007212754 0.000075493 -0.001872174 -0.001034643 -0.001953860 0.000934254 0.001990859 0.000265614 -0.003044627 -0.000936709 -0.000741053 -0.000507299 -0.000441659 -0.000568046 0.000674372 0.003493221 0.006535664 -0.007537500 -0.004203518 -0.000323267 0.004602288 -0.004161830 -0.001747581 0.006789941 -0.005320191 0.000247971 -0.007826204 -0.006645575 0.001553783 -0.001310585 0.002189266 0.000497755 0.000170864 0.008195122 -0.004353045 -0.006008512 -0.005567253 -0.003957316 0.000829761 -0.000026770 0.008712905 0.002633653 0.014166175 -0.004140466 -0.008846294 -0.011426835 -0.003485037 0.001066768 -0.003710185 -0.000507245 -0.001802937 0.006317293 0.000406028 0.005584263 -0.002454863 -0.000823776 0.004863619 0.003520030 -0.000306295 0.014166175 0.004615512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.759498566671 -560.759526500902 -0.000027934231 -560.759672747406 -0.000146246504 -560.759672685559 0.000000061847 -560.759673362181 -0.000000676622 -560.759673538972 -0.000000176791 -560.759673579179 -0.000000040207 -560.759673579764 -0.000000000585 -560.759673579860 -0.000000000096 -560.759673579875 -0.000000000015 -560.759673579871 0.000000000004 -560.759673580 11 5.576871832890e+02 -3.157096696311e+03 1.110944177303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V -13.967624 -9.935401 -9.908147 -9.899353 -9.896515 -9.892689 -9.891316 -9.890664 -9.888832 -9.887603 -9.885484 -9.881390 -9.874981 -9.864438 -0.810594 -0.768215 -0.725949 -0.698267 -0.665253 -0.650872 -0.608929 -0.604669 -0.601099 -0.539746 -0.523488 -0.504121 -0.468831 -0.447477 -0.427186 -0.417651 -0.406456 -0.384940 -0.380131 -0.370867 -0.360967 -0.357415 -0.348864 -0.342094 -0.338859 -0.331285 -0.324409 -0.312574 -0.304238 -0.298962 -0.294271 -0.287136 -0.273538 -0.257970 -0.256138 -0.206024 -0.199761 -0.172111 -0.024481 -0.018907 0.054942 0.090766 0.101256 0.107457 0.114989 0.116077 0.120583 0.123928 0.131601 0.138885 0.140803 0.143954 0.148443 0.154343 0.163460 0.165652 0.171170 0.174327 0.187199 0.192515 0.198063 0.203861 0.206388 0.215458 0.223705 0.231910 0.236355 0.242261 0.249101 0.257795 0.262676 0.272420 0.289654 0.294164 0.296437 0.307034 0.314085 0.321534 0.336201 0.348060 0.351641 0.359732 0.368924 0.383724 0.388829 0.395435 0.399191 0.409380 0.413997 0.426233 0.429571 0.433484 0.438529 0.441392 0.459972 0.472251 0.480590 0.489181 0.513429 0.516263 0.524677 0.536511 0.549837 0.567898 0.599447 0.613891 0.621499 0.625007 0.647183 0.679490 0.694540 0.708679 0.734451 0.745106 0.792225 0.834558 0.845400 0.872039 0.901060 0.907251 0.940195 0.952497 0.966342 0.979741 0.988491 1.001363 1.008274 1.029508 1.051709 1.066404 1.096137 1.100444 1.123830 1.139026 1.141763 1.154900 1.164045 1.189732 1.197992 1.236870 1.254673 1.265972 1.282401 1.302390 1.335416 1.349766 1.480794 1.494136 1.495248 1.509274 22.351691 22.540377 22.586110 22.597614 22.614702 22.647539 22.651005 22.686651 22.704327 22.713372 22.737878 22.761839 22.814943 31.510685 22.048736 15.961296 15.959707 15.954345 15.954036 15.955404 15.955560 15.955738 15.954317 15.954118 15.956149 15.955911 15.956258 15.956027 1.617599 1.507657 1.429269 1.508496 1.540419 1.584688 1.395142 1.417989 1.359187 1.426835 1.474616 1.394568 1.356377 1.092678 1.163308 1.156207 1.222098 1.168716 1.113837 1.086892 1.130529 1.205880 1.107861 1.107881 1.131885 1.146368 1.207439 1.253024 1.181071 1.200910 1.113026 1.324524 1.239207 1.461857 1.438852 1.168506 1.228498 1.702093 1.370726 1.446011 1.083693 1.119938 1.524657 1.195077 1.217921 1.223627 1.242373 1.232892 1.172062 1.214264 1.173776 1.220451 1.082518 1.258987 1.089095 1.291367 0.902970 1.120750 1.158269 1.151374 1.178784 1.306650 0.994754 1.434783 1.251792 1.404920 1.249581 1.503793 1.264813 1.217138 1.335803 1.359030 1.463282 1.470445 1.424317 1.420931 1.427316 1.871495 1.631165 1.943361 1.348540 2.070757 1.543406 1.776885 2.041022 1.803853 2.030859 2.199768 1.657312 1.817312 2.466404 1.626529 1.981895 2.146046 1.971285 2.159936 1.668973 2.131856 2.107508 1.884031 1.988588 2.096843 1.927492 1.940622 2.016514 1.961382 2.231860 1.950240 3.212353 2.189920 2.216043 2.545013 2.110709 2.326045 2.323110 2.482292 2.695774 3.005491 3.098395 2.468186 2.972333 2.987332 3.081650 3.045331 2.864465 2.966216 2.922376 3.000476 2.644475 2.724934 2.626086 2.740892 2.770230 2.884599 2.668495 2.663920 2.664661 2.615585 2.708218 2.694435 2.614559 2.846932 2.968213 2.625605 2.966295 3.039186 3.440941 3.197748 3.021625 3.123238 57.409780 57.414847 57.410816 57.404952 57.398259 57.392544 57.400939 57.401181 57.399652 57.390529 57.396263 57.394368 57.386190 80.072990 5.576871832890D+02 PT1509S 2017-11-10T16:44:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C 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 -0.585862 0.216301 0.282751 -0.541412 -0.625671 0.343031 0.325479 -0.767627 -0.774976 -0.785319 -0.401375 -0.422706 -0.293002 -0.257138 0.206812 0.208102 0.219407 0.213652 0.224751 0.216934 0.214734 0.210748 0.201362 0.283705 0.216693 0.220821 0.215043 0.255537 0.255400 0.233006 0.236976 0.226822 0.227023 0.00000 -9.89269 -9.89132 -9.89066 -9.88883 -9.88760 -9.88548 -9.88139 -9.87498 -9.86444 -0.81059 -0.76821 -0.72595 -0.69827 -0.66525 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15935 0.83106 0.83137 0.81599 1.14178 0.99986 0.92485 0.45444 0.23034 0.21281 1.17438 0.81388 0.72217 0.54943 0.85191 0.85611 0.85767 0.06174 -0.02048 -0.05425 1.17443 0.81401 0.73057 0.48433 0.87387 0.88268 0.77205 -0.00469 0.06698 -0.07946 1.17432 0.81406 0.72071 0.67291 0.87943 0.86928 0.90541 0.16185 0.09021 0.22363 1.17426 0.81405 0.72060 0.70065 0.86902 0.89491 0.91524 0.09171 0.19546 0.25552 1.17440 0.81375 0.75155 0.45703 0.90614 0.90603 0.76391 -0.08720 -0.24636 0.20359 1.17439 0.81381 0.75351 0.43367 0.90270 0.91226 0.76766 -0.08873 -0.17835 0.18027 1.17429 0.81422 0.72577 0.71257 0.91733 0.88765 0.89004 0.22103 0.20389 0.19929 1.17427 0.81422 0.72523 0.71426 0.91143 0.91254 0.87575 0.21978 0.23717 0.16949 1.17430 0.81420 0.72558 0.70761 0.88087 0.90567 0.90930 0.18107 0.21977 0.23916 1.17436 0.81400 0.75141 0.54044 0.91771 0.93464 0.76845 0.03511 0.21711 0.25273 1.17437 0.81401 0.74985 0.55843 0.91770 0.92905 0.77208 0.04034 0.21038 0.25962 1.17440 0.81412 0.75186 0.53829 0.93039 0.91404 0.76486 0.14179 0.00023 0.25139 1.17440 0.81415 0.75310 0.53334 0.92540 0.91934 0.76343 0.09510 0.03092 0.24539 0.51423 0.28472 0.51423 0.28350 0.51112 0.27008 0.51383 0.27385 0.51132 0.26827 0.51147 0.27778 0.51328 0.27372 0.51354 0.27704 0.51220 0.29285 0.50666 0.21973 0.51044 0.27844 0.51086 0.27482 0.51083 0.28019 0.50317 0.23641 0.50407 0.23831 0.51866 0.25344 0.51760 0.25253 0.51701 0.26105 0.51681 0.26004 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 N C C 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 -0.601838 0.187445 0.285239 -0.511804 -0.631413 0.357149 0.328801 -0.746067 -0.754139 -0.757522 -0.405945 -0.425827 -0.281380 -0.254585 0.201049 0.202275 0.218802 0.212318 0.220406 0.210748 0.213005 0.209421 0.194953 0.273603 0.211120 0.214313 0.208986 0.260417 0.257614 0.227893 0.229871 0.221934 0.223156 0.00000 -7.61247918e-01 2.50035307e-01 4.43635078e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9349 0.6355 0.1128 2.0397 -79.3285 -80.3912 -88.5842 -1.4112 1.4305 -0.6593 3.4394 2.3768 -5.8163 -1.4112 1.4305 -0.6593 34.8509 22.8891 -0.3710 12.6602 2.0196 -16.6047 -6.2878 6.9750 -5.6012 4.3154 -1999.7188 -1208.9061 -416.0881 42.8585 36.4193 14.4648 -9.3105 30.1204 -9.0510 -528.6286 -426.6935 -284.8720 -4.4819 11.9394 -8.3433 0 -560.7596736 3.532E-9 2.837E-5 2.5571399,1.767106,-4.324246,-1.0491764,1.0635282,-0.4902057 C01 [X(C13H19N1)] -0.7612479 0.2500353 0.0443635 @ 0.000018772 0.000007995 -0.000022722 -0.000019992 -0.000113432 -0.000048760 -0.000024979 -0.000001947 0.000070803 -0.000046119 0.000056554 0.000023154 -0.000005273 -0.000025168 0.000001158 -0.000002101 0.000025749 -0.000049838 0.000018881 -0.000001009 0.000002188 0.000008410 0.000050070 -0.000027956 0.000085876 0.000071546 0.000108709 0.000029172 0.000025407 -0.000024638 0.000001300 -0.000036189 0.000009732 0.000003111 0.000002416 -0.000003232 -0.000011362 -0.000016371 0.000003016 -0.000001032 -0.000009968 -0.000005161 0.000005220 0.000000376 -0.000006320 0.000009310 0.000000510 0.000000056 -0.000002626 0.000004306 -0.000000611 0.000004026 0.000011109 -0.000001045 -0.000002944 0.000009606 0.000019938 -0.000027382 -0.000014024 -0.000005088 0.000020093 -0.000019330 -0.000008083 -0.000005414 -0.000021561 -0.000013463 -0.000050130 -0.000022710 -0.000031843 -0.000034495 0.000002434 -0.000023562 0.000011266 0.000027653 -0.000003324 -0.000010651 -0.000008365 -0.000001377 0.000005361 0.000003731 0.000035958 0.000010051 0.000042337 -0.000003502 -0.000019305 -0.000001431 0.000006905 -0.000009832 -0.000022405 0.000006294 0.000006388 -0.000000535 0.000002827 0.000013140 -0.000015238 -0.000007480 0.000023258 -0.000012114 -0.000002732 170.14579999999995 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000207942 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29532.inp" -scrdir="/scratch/" chk=000207942-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 000207942 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 14 12 12 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 14.0030740 12.0000000 12.0000000 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 2 0 0 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 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| 0.000288 0.000057 0.022313 0.007355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.642869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.7056350485 178 412 178 52 52 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 33 33 33 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 0 170.14579999999995 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109676 0.000000 1.487864 2.651078 0.000000 2.491683 1.561011 1.551133 0.000000 2.462182 3.057312 1.547085 2.505740 0.000000 3.360234 1.544662 2.963837 2.570611 2.573978 0.000000 3.085702 2.603479 2.573842 2.904464 1.521819 1.423404 0.000000 4.599104 1.559723 3.913588 2.509137 4.227139 2.545351 3.711885 0.000000 3.178858 1.559944 3.406714 2.562821 4.099747 2.527611 3.611070 2.531150 0.000000 2.518953 3.980918 1.557134 2.533212 2.534542 4.435366 3.910688 4.985919 4.737396 0.000000 4.579172 2.558769 4.368186 3.891767 3.856165 1.420705 2.440555 3.049847 3.105923 5.854318 0.000000 4.177324 3.892882 3.845349 4.321436 2.529417 2.455105 1.418401 4.859161 4.763289 5.057239 2.793917 0.000000 5.383718 3.873831 5.224987 5.043229 4.361641 2.475469 2.841054 4.381826 4.404895 6.676487 1.409734 2.433565 0.000000 5.219002 4.403405 5.016224 5.220626 3.842562 2.859652 2.469170 5.144834 5.102055 6.341665 2.439531 1.409530 1.413685 0.000000 2.763668 2.183491 2.188845 1.109802 3.477909 3.490872 3.950614 2.889371 2.624074 2.765695 4.709432 5.367011 5.951023 6.229560 0.000000 3.422173 2.183791 2.148914 1.109091 2.727581 3.009272 3.225308 2.533388 3.470945 2.671766 4.273755 4.565170 5.359981 5.483503 1.775647 0.000000 3.403977 3.524183 2.162096 2.815273 1.109828 3.125889 2.160194 4.362653 4.807117 2.631803 4.355390 2.987546 4.824539 4.268884 3.799842 2.577023 0.000000 2.656415 4.043508 2.186586 3.476045 1.109217 3.422904 2.164847 5.302347 4.886623 2.839866 4.571782 2.663838 4.836515 4.053889 4.335842 3.761857 1.771351 0.000000 5.051686 2.213944 4.089979 2.803223 4.133661 2.775556 3.680984 1.105706 3.508704 5.012291 3.299827 4.727383 4.442652 5.055981 3.382644 2.397989 3.998234 5.233036 0.000000 4.896259 2.199409 4.230553 2.689862 4.859178 3.506555 4.598147 1.106985 2.805872 5.076170 4.099082 5.840901 5.460904 6.214142 2.644658 2.675674 4.959378 5.931373 1.793405 0.000000 5.309194 2.220966 4.809288 3.494870 4.996151 2.853420 4.192929 1.104698 2.748081 6.000402 2.818382 5.145971 4.114716 5.131731 3.842796 3.618069 5.208162 6.026206 1.787671 1.783747 0.000000 4.107489 2.211618 4.378240 3.531878 4.834457 2.775216 4.033084 2.786318 1.105330 5.778837 2.806353 4.970273 4.055096 4.998249 3.673674 4.326423 5.538179 5.601192 3.786006 3.191079 2.545119 0.000000 3.633674 2.202513 3.826992 2.794349 4.802609 3.496701 4.544949 2.755876 1.107756 4.909190 4.115205 5.782381 5.459311 6.179572 2.406837 3.638565 5.418037 5.616767 3.798876 2.572920 3.043757 1.787751 0.000000 2.463081 2.193733 3.141534 2.815410 3.873569 2.771609 3.511883 3.495956 1.101942 4.492478 3.451344 4.585971 4.552908 5.037066 2.893202 3.873147 4.763237 4.450709 4.366090 3.802738 3.777885 1.794707 1.802005 0.000000 2.787909 4.830196 2.203513 3.504232 2.781164 5.040911 4.258105 5.953442 5.512406 1.107156 6.426907 5.188173 7.079256 6.548095 3.791928 3.688158 2.930693 2.635934 5.958185 6.126400 6.927223 6.524170 5.774554 5.095234 0.000000 2.778340 4.296362 2.202808 2.802810 3.503710 5.047475 4.751294 5.231107 4.796259 1.106997 6.449714 5.980785 7.402941 7.204235 2.575590 3.055175 3.678095 3.833840 5.402990 5.100566 6.250729 5.891962 4.729542 4.555038 1.789615 0.000000 3.487479 4.250387 2.224512 2.782955 2.812472 4.694409 4.169297 4.969270 5.265850 1.106931 6.093277 5.280346 6.901079 6.556621 3.107305 2.452981 2.449160 3.255772 4.771766 5.038800 6.035946 6.268347 5.413867 5.214003 1.791064 1.789533 0.000000 1.027389 4.006641 2.111992 3.406369 2.650515 3.965278 3.376816 5.519851 4.084633 2.830883 5.112104 4.197108 5.695859 5.307151 3.743813 4.228282 3.621315 2.397110 5.897397 5.885963 6.201328 4.922275 4.606342 3.255773 2.683496 3.203848 3.838102 0.000000 1.027646 3.461876 2.111982 2.754907 3.388071 4.060285 4.015853 4.847241 3.212999 2.766906 5.239233 5.164634 6.170528 6.141746 2.598286 3.735993 4.226786 3.625143 5.426495 4.928710 5.563265 4.205585 3.369030 2.489637 3.122453 2.600285 3.785501 1.694993 0.000000 5.166169 2.740551 5.013434 4.259330 4.747133 2.178890 3.436001 2.836664 2.974976 6.488332 1.096439 3.890262 2.161508 3.425735 4.896920 4.653771 5.222557 5.535893 3.280869 3.794471 2.236971 2.359309 3.848153 3.555477 7.166274 6.951154 6.722382 5.813989 5.666563 0.000000 4.500381 4.772196 4.160545 4.927883 2.703197 3.443644 2.172010 5.787336 5.659086 5.133945 3.891848 1.097975 3.429108 2.172361 5.967564 5.108129 3.038626 2.429302 5.579389 6.720506 6.167131 5.961354 6.642150 5.367506 5.045309 6.136665 5.335394 4.295194 5.525886 4.988187 0.000000 6.384792 4.735121 6.289267 6.019703 5.457571 3.462604 3.936947 5.050841 5.106269 7.755754 2.176401 3.432119 1.095959 2.183339 6.875591 6.328464 5.897264 5.911622 5.134217 6.112394 4.570740 4.552374 6.125420 5.310217 8.170600 8.455182 7.973395 6.697429 7.126775 2.484740 4.341708 0.000000 6.134193 5.499232 5.976730 6.282975 4.708423 3.955484 3.459392 6.203876 6.156270 7.235181 3.437515 2.179311 2.185057 1.095865 7.301819 6.513880 5.073967 4.744392 6.063202 7.284190 6.138769 5.997130 7.244189 6.039596 7.335563 8.141456 7.434977 6.099004 7.080705 4.334764 2.505139 2.525101 0.000000 C13H19N 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 0 170.14579999999995 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,4,7,6,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33NCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5s6;s2;s2;s3;s6;s7;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0066228 0.6094779 0.4552860 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= 37479 LenC2= 7204 LenP2D= 24590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.18D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.429808658503 -560.531211975551 -0.101403317048 -560.749794877391 -0.218582901840 -560.751733339515 -0.001938462123 -560.758717314489 -0.006983974974 -560.759395746539 -0.000678432050 -560.759413257425 -0.000017510886 -560.759415050276 -0.000001792851 -560.759567245532 -0.000152195256 -560.759567517028 -0.000000271496 -560.759567551616 -0.000000034588 -560.759567827696 -0.000000276080 -560.759567831524 -0.000000003828 -560.759567831739 -0.000000000215 -560.759567831787 -0.000000000048 -560.759567831786 0.000000000001 -560.759567832 16 5.576877383865e+02 -3.157097292032e+03 1.110944350765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783530. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 2.37D+02 8.13D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 5.17D+01 1.66D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.85D-01 3.91D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 2.75D-05 4.78D-04. 45 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 4.41D-09 4.69D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 3.91D-13 3.96D-08. 2 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 4.21D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.023 -3.176 152.205 5.949 3.151 101.508 281.933 -5.305 280.068 15.285 9.884 168.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2051.199S 2017-11-10T16:53:20.000+01:00 -13.96761 -9.93539 -9.90814 -9.89934 -9.89650 -9.89268 -9.89131 -9.89066 -9.88882 -9.88760 -9.88548 -9.88139 -9.87499 -9.86444 -0.81059 -0.76821 -0.72595 -0.69826 -0.66525 -0.65087 -0.60892 -0.60467 -0.60110 -0.53974 -0.52349 -0.50412 -0.46883 -0.44747 -0.42718 -0.41765 -0.40645 -0.38494 -0.38013 -0.37087 -0.36096 -0.35742 -0.34886 -0.34209 -0.33886 -0.33129 -0.32441 -0.31257 -0.30424 -0.29896 -0.29427 -0.28714 -0.27354 -0.25797 -0.25614 -0.20603 -0.19975 -0.17211 -0.02447 -0.01891 0.05495 0.09077 0.10126 0.10746 0.11501 0.11608 0.12059 0.12394 0.13160 0.13889 0.14081 0.14395 0.14845 0.15435 0.16346 0.16566 0.17117 0.17433 0.18720 0.19251 0.19807 0.20387 0.20639 0.21546 0.22371 0.23192 0.23637 0.24226 0.24911 0.25780 0.26269 0.27242 0.28966 0.29419 0.29647 0.30704 0.31410 0.32155 0.33621 0.34808 0.35165 0.35976 0.36893 0.38373 0.38884 0.39548 0.39920 0.40939 0.41405 0.42629 0.42958 0.43349 0.43855 0.44143 0.46000 0.47225 0.48061 0.48922 0.51346 0.51632 0.52467 0.53650 0.54984 0.56793 0.59950 0.61395 0.62150 0.62499 0.64718 0.67951 0.69454 0.70869 0.73446 0.74511 0.79224 0.83457 0.84539 0.87206 0.90106 0.90724 0.94020 0.95250 0.96634 0.97976 0.98849 1.00136 1.00828 1.02954 1.05171 1.06642 1.09614 1.10044 1.12382 1.13902 1.14177 1.15490 1.16406 1.18974 1.19799 1.23687 1.25467 1.26598 1.28240 1.30240 1.33541 1.34976 1.48081 1.49414 1.49525 1.50927 22.35170 22.54038 22.58612 22.59762 22.61471 22.64754 22.65101 22.68665 22.70433 22.71338 22.73789 22.76185 22.81496 31.51070 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 N C C 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 -0.602019 0.187871 0.285812 -0.512359 -0.631609 0.357264 0.328733 -0.746189 -0.754268 -0.757495 -0.405894 -0.425806 -0.281366 -0.254598 0.201092 0.202299 0.218793 0.212325 0.220419 0.210758 0.213011 0.209428 0.194958 0.273585 0.211117 0.214300 0.208983 0.260420 0.257614 0.227890 0.229860 0.221919 0.223150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.083985 0.187871 0.285812 -0.108968 -0.200491 0.357264 0.328733 -0.102001 -0.076296 -0.123095 -0.178003 -0.195946 -0.059447 -0.031448 0.00000 -7.73780466e-01 -2.09184410e-01 -3.65842579e-02 1.69023234e+02 -3.17587687e+00 1.52204583e+02 5.94914227e+00 3.15101633e+00 1.01508324e+02 -20.2014 -18.7549 -4.5255 -0.0009 -0.0007 -0.0007 53.8288 102.0900 146.7773 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 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 53.6251 102.0654 146.7570 184.9725 226.4508 230.5827 240.3568 245.2253 260.1174 281.4502 292.8651 304.5343 328.5221 345.7229 370.7482 392.5986 446.1501 455.4541 488.3964 527.0045 531.8415 557.0112 619.0895 655.5531 696.6359 731.2061 765.4976 806.7609 808.7530 857.4726 866.4043 900.5452 906.4767 926.1370 936.8081 948.4115 962.7598 978.8912 981.4558 1011.4480 1039.8723 1054.3588 1067.9714 1084.0185 1100.4296 1135.0584 1150.6464 1174.1337 1186.3083 1207.8950 1224.0052 1256.2725 1277.1469 1303.3523 1321.5360 1338.8715 1345.4523 1363.9048 1374.9923 1378.6788 1389.9343 1434.9482 1443.1319 1451.4804 1463.0826 1465.7714 1468.5786 1473.1836 1480.1690 1484.3601 1497.7653 1587.5385 1611.7263 1631.9919 2955.4213 2956.6363 2962.3261 2966.9810 2971.9652 3004.3806 3015.2073 3057.5482 3058.5274 3058.7206 3064.6671 3077.0052 3098.1089 3104.9925 3117.2617 3133.9124 3155.5460 3416.3613 3544.3338 3.1554 3.1945 2.7953 1.7284 1.7515 2.1018 1.0652 1.0649 2.2171 1.2231 2.6962 2.5243 2.6590 3.0365 2.4841 2.1131 2.7555 2.7821 2.4321 3.0761 3.1856 3.2806 3.6877 1.8149 4.3214 2.1880 1.5917 3.3624 3.4927 2.3452 1.4716 1.7857 1.9734 1.5216 1.8408 1.4797 1.6412 1.6576 1.3259 1.3257 2.4892 2.0061 1.9370 2.2981 1.6821 1.8067 1.3405 1.0766 2.4655 2.0766 2.2949 2.1546 1.9101 1.7622 1.6715 1.8451 1.6873 1.1936 2.5177 1.6877 1.2364 2.1998 1.1007 1.0956 1.0606 1.0754 1.0662 1.0792 1.0573 1.8797 1.1867 6.9899 6.2212 1.0970 1.0581 1.0430 1.0508 1.0366 1.0373 1.1000 1.1010 1.0986 1.0990 1.0992 1.0988 1.0995 1.0996 1.0871 1.0867 1.0928 1.1005 1.0443 1.0967 0.0053 0.0196 0.0355 0.0348 0.0529 0.0658 0.0363 0.0377 0.0884 0.0571 0.1363 0.1379 0.1691 0.2138 0.2012 0.1919 0.3232 0.3400 0.3418 0.5034 0.5309 0.5997 0.8328 0.4595 1.2356 0.6893 0.5495 1.2894 1.3460 1.0159 0.6508 0.8533 0.9554 0.7689 0.9518 0.7842 0.8963 0.9359 0.7525 0.7991 1.5859 1.3139 1.3016 1.5911 1.2001 1.3714 1.0457 0.8745 2.0443 1.7851 2.0257 2.0035 1.8357 1.7637 1.7200 1.9487 1.7996 1.3082 2.8044 1.8901 1.4074 2.6688 1.3506 1.3600 1.3376 1.3612 1.3548 1.3799 1.3648 2.4402 1.5685 10.3793 9.5216 1.7214 5.4451 5.3717 5.4330 5.3763 5.3981 5.8502 5.8977 6.0513 6.0573 6.0589 6.0802 6.1331 6.2186 6.1750 6.2217 6.3239 6.4566 7.1812 8.1174 0.2175 0.1911 1.1401 6.0771 8.2755 4.5338 0.0304 8.7122 0.3563 11.3864 2.2712 0.8963 1.2639 1.9637 0.5868 0.9077 1.9055 16.3020 4.2322 1.1845 1.7225 3.9780 34.8426 138.3282 2.9838 22.2258 52.4616 3.5681 1.3582 6.0089 0.5995 0.3563 3.1909 2.9312 0.0470 1.0010 1.5650 4.6186 0.0278 0.4183 11.4573 8.0239 3.2267 16.5201 2.5826 10.9082 7.6349 0.2306 7.0887 1.5469 3.5471 16.2743 6.2333 10.1939 3.7781 7.6275 18.8303 18.4030 2.3918 13.2129 11.9348 7.3789 4.1072 3.6898 1.3777 1.6518 11.0878 10.8575 8.7423 12.7187 28.5607 2.5727 1.4213 47.7401 22.7806 7.0971 83.0612 26.2649 63.7507 18.5394 25.7139 20.0800 42.6481 34.5008 82.0131 37.6494 6.1947 15.3777 3.6651 38.0533 37.4088 3.6078 0.1201 7 6 6 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 0.19 -0.08 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.04 0.02 0.04 -0.01 0.04 -0.16 -0.02 0.00 0.02 -0.01 0.01 -0.09 0.01 -0.07 -0.10 0.00 0.11 -0.07 -0.03 0.00 0.12 -0.04 -0.01 0.15 -0.02 0.00 -0.08 -0.04 -0.02 0.16 -0.03 -0.01 0.04 -0.02 0.00 0.13 -0.12 0.06 0.04 -0.04 0.21 -0.18 -0.01 -0.02 -0.30 -0.02 -0.14 -0.07 0.04 -0.04 -0.14 0.05 -0.09 -0.15 0.00 0.11 -0.09 0.01 0.12 -0.13 -0.02 0.17 -0.02 0.01 -0.01 0.11 0.00 -0.01 0.22 -0.14 0.04 0.12 0.33 -0.10 -0.04 0.18 -0.16 0.11 -0.04 -0.02 0.23 -0.01 0.01 -0.17 -0.05 -0.03 0.26 -0.03 -0.01 0.04 -0.08 0.09 0.02 0.00 -0.01 0.04 -0.01 0.00 0.02 0.03 -0.03 -0.04 0.00 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