Gaussian 09 GINC-KIMIK2071 CBGUSER 000272795 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:9,11,7,18,16,17,10,6,14,15,8,4,13,5,12,3,2,1/E:(5,6)(9,10)/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,17.1/rA:37OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7;s8;s9s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23927.inp" -scrdir="/scratch/" chk=000272795.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 000272795 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 16 16 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 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 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 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 5 12 12 12 13 32 5 6 19 20 8 21 7 22 23 9 24 25 10 26 27 11 28 29 11 30 31 14 15 16 33 17 34 18 35 18 36 37 1.488 1.3786 1.2128 1.4001 1.431 1.0246 1.5278 1.5344 1.1109 1.1091 1.5321 1.1142 1.5355 1.1071 1.1097 1.5378 1.1085 1.1078 1.4989 1.1121 1.1123 1.5004 1.1098 1.1091 1.3371 1.0902 1.0905 1.4104 1.4053 1.3954 1.0865 1.3953 1.0949 1.3986 1.0899 1.3989 1.0904 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 13 5 5 5 6 6 19 1 1 1 4 4 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 5 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 32 32 6 19 20 19 20 20 4 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 30 10 31 31 2 3 3 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 116.9051 124.9073 117.379 117.712 112.7646 108.3961 109.7072 109.6615 110.663 105.3581 107.1635 102.1136 106.8531 117.0224 111.504 111.1835 113.947 110.5673 108.5646 109.8315 108.4521 105.0662 114.0417 108.68 109.8249 108.6988 109.6302 105.6125 113.6154 108.6599 108.3119 109.777 110.3118 105.8557 111.9952 109.8506 109.1993 110.5863 109.6468 105.3401 124.2835 114.499 121.211 124.7169 114.6315 120.6463 124.0072 106.9429 129.049 117.1172 122.1871 120.6957 119.0837 121.0138 119.9025 119.0945 120.5999 120.3056 120.64 119.4767 119.8833 120.7459 119.3518 119.9023 119.7402 120.1256 120.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 12 12 12 5 5 13 13 32 32 12 12 32 32 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 7 7 28 28 29 29 8 8 30 30 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 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 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 8 21 2 3 1 2 1 2 14 15 14 15 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 10 26 27 10 26 27 10 26 27 9 24 25 9 24 25 9 24 25 11 28 29 11 28 29 11 28 29 11 30 11 30 11 30 10 31 10 31 10 31 9 31 9 31 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -80.3538 156.0984 39.2784 -2.075 178.2349 178.8746 -0.7947 -0.6492 179.6815 -179.7594 0.2947 -0.237 179.817 -178.8085 -64.9757 64.5876 59.5839 173.4167 -57.02 -54.9737 58.859 -171.5776 103.9228 -20.3493 -135.1138 -135.1889 100.539 -14.2254 -19.3825 -143.6546 101.5809 79.2664 -43.2418 -157.7938 -37.3665 -159.8747 85.5733 -167.0811 70.4107 -44.1412 -73.9753 164.5992 49.5194 50.6911 -70.7344 174.1858 164.9986 43.573 -71.5067 79.7004 -43.5982 -158.6565 -158.8845 77.817 -37.2414 -43.8996 -167.1982 77.7435 85.7506 -93.3214 -152.3596 28.5683 -36.0843 144.8436 -85.4028 93.7558 37.4799 -143.3614 153.2114 -27.63 -0.3078 -179.4188 178.705 -0.4061 -179.9257 0.0624 0.021 -179.9909 179.927 -0.0778 -0.017 179.9782 -0.0117 179.9922 -179.9999 0.004 0.0035 -179.9976 -179.9916 0.0072 -0.0015 -179.9995 179.9946 -0.0034 0.0057 -179.9963 -179.9932 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9197 LenP2D= 29689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.34D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00432 0.00542 0.00680 0.01066 0.01192 0.01306 0.01486 0.01526 0.01672 0.01784 0.01828 0.01924 0.02001 0.02052 0.02083 0.02105 0.02109 0.02119 0.02129 0.02132 0.02824 0.03153 0.03651 0.03937 0.04301 0.04538 0.04640 0.05074 0.05185 0.05379 0.05964 0.06778 0.06886 0.07211 0.07697 0.08593 0.08692 0.08906 0.09002 0.09375 0.09648 0.10238 0.12567 0.12763 0.14234 0.15021 0.15505 0.15986 0.16000 0.16000 0.16000 0.16003 0.16011 0.16037 0.17094 0.19483 0.21639 0.21986 0.22002 0.22052 0.23029 0.23580 0.25017 0.25139 0.26609 0.27692 0.28359 0.28790 0.29207 0.29967 0.31381 0.31760 0.32233 0.32317 0.32465 0.32554 0.32631 0.32640 0.32681 0.32717 0.32749 0.32842 0.32930 0.33077 0.34650 0.34760 0.34767 0.34801 0.34886 0.35154 0.35232 0.35308 0.40981 0.41571 0.43296 0.43904 0.44459 0.45519 0.45966 0.46975 0.49276 0.50326 0.56469 0.87231 RFO step: Lambda=-3.62525076D-07. 1 2 3 0.00188468 0.00000405 0.00000000 0.00000228 0.00000208 0.00000208 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 R36 R37 R38 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 D95 D96 D97 D98 2.84438 2.65881 2.37674 2.62007 2.68699 1.93197 2.91376 2.94465 2.08925 2.08901 2.92265 2.09303 2.93411 2.09795 2.09257 2.94832 2.09632 2.09464 2.86183 2.08884 2.09182 2.87520 2.09590 2.09172 2.57214 2.07513 2.07842 2.68572 2.68426 2.66327 2.07436 2.66746 2.06318 2.67309 2.07046 2.67166 2.07099 2.06930 2.02320 2.23410 2.00099 2.04810 1.99965 1.86400 1.89560 1.91198 1.91635 1.87153 1.88828 1.84748 1.86416 2.02522 1.91499 1.91588 2.02730 1.92208 1.88704 1.90740 1.86985 1.84017 2.03121 1.88262 1.90246 1.87638 1.90545 1.85800 1.99030 1.87920 1.86277 1.93735 1.92110 1.86761 2.00632 1.88723 1.88596 1.92631 1.89689 1.85486 2.16151 2.04047 2.07974 2.19059 2.02873 2.06375 2.17716 1.87867 2.22732 2.04707 2.14613 2.08998 2.09874 2.09181 2.09264 2.08099 2.08676 2.11543 2.10024 2.08482 2.09813 2.11693 2.07480 2.09145 2.07949 2.10082 2.10287 -1.46873 2.63276 0.59170 -0.05038 3.09938 3.13290 -0.00022 -0.00894 3.14113 -3.13832 0.00489 0.00351 -3.13645 -3.06213 -0.99007 1.19339 1.10064 -3.11049 -0.92702 -0.91261 1.15945 -2.94027 1.78011 -0.39948 -2.40168 -2.40915 1.69444 -0.30776 -0.35821 -2.53780 1.74319 1.27776 -0.88011 -2.88025 -0.81651 -2.97438 1.30867 -2.99951 1.12579 -0.87434 -1.24634 2.92771 0.91709 0.94074 -1.16839 3.10417 2.92625 0.81711 -1.19351 1.27130 -0.88945 -2.89032 -2.89943 1.22300 -0.77787 -0.89059 -3.05134 1.23098 1.54459 -1.53826 -2.61248 0.58786 -0.54807 2.65227 -1.41015 1.71460 0.72976 -2.42868 2.75743 -0.40101 0.03448 -3.08996 3.11608 -0.00835 -3.13978 0.00184 0.00024 -3.14132 3.13943 -0.00208 -0.00050 3.14118 0.00010 -3.14123 -3.14152 0.00034 0.00043 -3.14123 -3.14125 0.00028 -0.00018 3.14145 3.14115 -0.00041 -0.00009 3.14147 3.14157 -0.00006 0.00000 0.00009 -0.00011 0.00006 -0.00010 -0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00011 0.00005 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00005 0.00010 -0.00015 0.00006 -0.00010 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00022 0.00004 0.00019 -0.00003 0.00007 -0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00004 -0.00005 0.00006 -0.00008 0.00006 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 0.00004 -0.00006 -0.00001 0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00046 -0.00024 0.00023 0.00001 0.00029 -0.00002 -0.00011 0.00002 0.00009 -0.00032 0.00009 0.00007 -0.00017 -0.00016 -0.00003 0.00019 0.00011 0.00006 0.00007 0.00008 -0.00020 -0.00016 0.00054 0.00000 -0.00014 -0.00012 -0.00019 -0.00014 -0.00004 0.00023 -0.00003 0.00009 -0.00005 -0.00023 0.00012 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0.00004 0.00002 0.00005 0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00009 -0.00008 0.00019 -0.00022 -0.00004 0.00012 -0.00026 -0.00001 0.00013 -0.00032 0.00001 -0.00004 0.00011 -0.00007 -0.00004 -0.00003 0.00012 0.00002 0.00011 0.00001 0.00014 0.00004 -0.00006 -0.00002 0.00009 0.00007 0.00000 -0.00004 0.00002 0.00008 0.00004 0.00001 0.00007 0.00004 0.00008 0.00003 0.00005 -0.00008 -0.00015 0.00004 0.00011 -0.00011 -0.00008 0.00002 0.00015 -0.00003 0.00005 0.00036 0.00029 0.00047 -0.00041 -0.00019 -0.00042 0.00009 -0.00015 -0.00006 0.00020 -0.00023 0.00015 0.00026 -0.00006 -0.00014 0.00004 -0.00011 0.00001 0.00027 0.00016 0.00001 -0.00051 -0.00022 0.00031 -0.00040 0.00021 0.00008 -0.00002 0.00009 0.00009 -0.00012 -0.00004 0.00019 -0.00040 0.00028 0.00012 0.00007 0.00031 -0.00038 0.00006 -0.00013 0.00007 0.00000 0.00005 -0.00005 -0.00005 0.00007 -0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00283 -0.00272 -0.00261 0.00089 0.00075 0.00121 0.00107 0.00069 0.00055 0.00066 0.00059 0.00120 0.00112 0.00115 0.00154 0.00049 0.00109 0.00147 0.00042 0.00105 0.00144 0.00039 -0.00029 -0.00050 -0.00057 -0.00035 -0.00057 -0.00063 -0.00022 -0.00043 -0.00049 -0.00113 -0.00078 -0.00122 -0.00155 -0.00121 -0.00165 -0.00062 -0.00028 -0.00072 -0.00123 -0.00141 -0.00130 -0.00119 -0.00137 -0.00127 -0.00104 -0.00122 -0.00112 0.00064 0.00078 0.00054 0.00076 0.00091 0.00066 0.00073 0.00088 0.00063 0.00142 0.00086 0.00145 0.00089 0.00138 0.00082 0.00071 0.00102 0.00068 0.00098 0.00082 0.00112 -0.00041 -0.00072 0.00016 -0.00015 0.00009 0.00010 0.00016 0.00017 -0.00004 -0.00044 -0.00011 -0.00052 -0.00004 -0.00011 -0.00005 -0.00013 -0.00005 -0.00001 0.00036 0.00040 -0.00013 0.00002 -0.00005 0.00009 0.00017 0.00003 0.00013 -0.00002 -0.00011 0.00007 -0.00030 0.00023 -0.00003 -0.00007 0.00019 -0.00028 0.00001 0.00010 -0.00037 0.00001 -0.00008 0.00006 -0.00001 -0.00013 0.00003 0.00010 0.00006 0.00009 0.00003 0.00013 0.00007 -0.00002 -0.00007 0.00004 0.00003 -0.00002 -0.00008 0.00006 0.00002 0.00003 0.00002 0.00002 0.00003 0.00008 0.00001 0.00003 0.00039 -0.00039 0.00027 0.00012 0.00018 -0.00010 -0.00008 0.00017 0.00006 -0.00027 0.00046 0.00037 0.00030 -0.00057 -0.00021 -0.00023 0.00020 -0.00009 0.00002 0.00028 -0.00043 -0.00002 0.00080 -0.00006 -0.00028 -0.00008 -0.00030 -0.00014 0.00023 0.00040 -0.00002 -0.00041 -0.00027 0.00008 -0.00028 0.00042 -0.00022 0.00007 0.00015 -0.00013 -0.00010 -0.00021 0.00035 -0.00030 0.00009 0.00021 0.00016 0.00026 -0.00042 0.00011 -0.00024 0.00013 -0.00007 0.00011 -0.00004 -0.00004 0.00009 -0.00005 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00279 -0.00259 -0.00265 0.00236 0.00170 0.00171 0.00102 0.00133 0.00064 0.00122 0.00109 0.00161 0.00147 0.00144 0.00189 0.00095 0.00118 0.00163 0.00069 0.00159 0.00203 0.00109 -0.00081 -0.00128 -0.00122 -0.00069 -0.00116 -0.00110 -0.00088 -0.00134 -0.00129 -0.00145 -0.00137 -0.00165 -0.00194 -0.00187 -0.00215 -0.00101 -0.00094 -0.00122 -0.00080 -0.00118 -0.00084 -0.00053 -0.00091 -0.00057 -0.00063 -0.00101 -0.00067 0.00017 -0.00004 0.00001 0.00056 0.00034 0.00040 0.00020 -0.00001 0.00004 0.00217 0.00136 0.00255 0.00174 0.00222 0.00142 0.00168 0.00173 0.00208 0.00213 0.00204 0.00209 -0.00119 -0.00124 -0.00038 -0.00044 0.00002 0.00010 0.00015 0.00023 0.00000 -0.00042 -0.00014 -0.00055 -0.00001 -0.00006 -0.00009 -0.00014 -0.00002 0.00001 0.00041 0.00044 -0.00014 0.00000 -0.00009 0.00006 0.00016 0.00001 0.00013 -0.00002 2.84427 2.65888 2.37644 2.62030 2.68696 1.93190 2.91394 2.94437 2.08926 2.08911 2.92228 2.09305 2.93403 2.09801 2.09257 2.94819 2.09635 2.09474 2.86190 2.08894 2.09185 2.87533 2.09597 2.09170 2.57206 2.07517 2.07845 2.68570 2.68418 2.66333 2.07438 2.66749 2.06320 2.67311 2.07049 2.67173 2.07100 2.06932 2.02358 2.23371 2.00126 2.04822 1.99983 1.86391 1.89552 1.91215 1.91641 1.87126 1.88873 1.84784 1.86446 2.02465 1.91477 1.91564 2.02750 1.92199 1.88705 1.90768 1.86942 1.84015 2.03200 1.88256 1.90218 1.87630 1.90515 1.85786 1.99053 1.87960 1.86275 1.93694 1.92083 1.86769 2.00604 1.88765 1.88574 1.92637 1.89703 1.85473 2.16141 2.04026 2.08009 2.19029 2.02882 2.06396 2.17732 1.87893 2.22690 2.04718 2.14589 2.09011 2.09866 2.09192 2.09260 2.08095 2.08685 2.11538 2.10022 2.08484 2.09813 2.11690 2.07484 2.09144 2.07952 2.10082 2.10284 -1.47152 2.63017 0.58906 -0.04802 3.10108 3.13461 0.00081 -0.00760 -3.14141 -3.13710 0.00598 0.00512 -3.13498 -3.06068 -0.98818 1.19434 1.10182 -3.10886 -0.92634 -0.91103 1.16148 -2.93919 1.77930 -0.40076 -2.40290 -2.40984 1.69328 -0.30886 -0.35909 -2.53914 1.74190 1.27632 -0.88149 -2.88190 -0.81845 -2.97625 1.30652 -3.00053 1.12485 -0.87556 -1.24714 2.92653 0.91625 0.94021 -1.16930 3.10360 2.92562 0.81610 -1.19418 1.27148 -0.88950 -2.89031 -2.89887 1.22334 -0.77747 -0.89038 -3.05136 1.23102 1.54676 -1.53690 -2.60993 0.58960 -0.54584 2.65369 -1.40847 1.71633 0.73184 -2.42655 2.75947 -0.39892 0.03329 -3.09120 3.11570 -0.00879 -3.13976 0.00194 0.00039 -3.14109 3.13943 -0.00249 -0.00064 3.14063 0.00009 -3.14129 3.14157 0.00019 0.00041 -3.14121 -3.14085 0.00071 -0.00032 3.14145 3.14106 -0.00035 0.00007 3.14148 -3.14149 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000028 0.006785 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.683767e-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 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 5 12 12 12 13 32 5 6 19 20 8 21 7 22 23 9 24 25 10 26 27 11 28 29 11 30 31 14 15 16 33 17 34 18 35 18 36 37 1.5052 1.407 1.2577 1.3865 1.4219 1.0224 1.5419 1.5582 1.1056 1.1055 1.5466 1.1076 1.5527 1.1102 1.1073 1.5602 1.1093 1.1084 1.5144 1.1054 1.1069 1.5215 1.1091 1.1069 1.3611 1.0981 1.0999 1.4212 1.4204 1.4093 1.0977 1.4116 1.0918 1.4145 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 12 12 13 5 5 5 6 6 19 1 1 1 4 4 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 5 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 32 32 6 19 20 19 20 20 4 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 30 10 31 31 2 3 3 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 115.9206 128.0045 114.6481 117.3473 114.5714 106.7996 108.6098 109.5483 109.7986 107.2308 108.1903 105.8526 106.8085 116.0365 109.7207 109.7716 116.1556 110.1273 108.1191 109.2862 107.1344 105.4339 116.3796 107.8664 109.0029 107.5089 109.174 106.4554 114.0358 107.67 106.7287 111.0021 110.0709 107.0061 114.9537 108.1304 108.0574 110.3693 108.6837 106.2757 123.8454 116.9105 119.1603 125.5116 116.2375 118.2442 124.7422 107.6397 127.6162 117.2886 122.9643 119.7471 120.2487 119.8519 119.8994 119.2321 119.5627 121.2051 120.3347 119.4514 120.2139 121.2913 118.8774 119.8313 119.1461 120.3682 120.4857 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D97 12 12 12 5 5 13 13 32 32 12 12 32 32 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 7 7 28 28 29 29 8 8 30 30 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 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 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 8 21 2 3 1 2 1 2 14 15 14 15 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 10 26 27 10 26 27 10 26 27 9 24 25 9 24 25 9 24 25 11 28 29 11 28 29 11 28 29 11 30 11 30 11 30 10 31 10 31 10 31 9 31 9 31 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -84.1518 150.8459 33.9019 -2.8868 177.5814 179.5017 -0.0125 -0.5121 -180.0263 -179.8127 0.2803 0.2014 -179.7056 -175.447 -56.7267 68.3764 63.062 -178.2177 -53.1145 -52.2888 66.4315 -168.4653 101.9929 -22.8886 -137.6062 -138.0342 97.0843 -17.6333 -20.5237 -145.4052 99.8772 73.2104 -50.4269 -165.0261 -46.7824 -170.4197 74.9811 -171.8595 64.5032 -50.0961 -71.4099 167.7457 52.5453 53.9004 -66.944 177.8556 167.6615 46.8171 -68.3833 72.8404 -50.962 -165.6031 -166.125 70.0726 -44.5685 -51.0268 -174.8291 70.5298 88.4985 -88.1357 -149.6839 33.6819 -31.4019 151.9639 -80.7954 98.2392 41.8123 -139.1531 157.9889 -22.9764 1.9754 -177.0417 178.5384 -0.4786 -179.8962 0.1053 0.0139 -179.9846 179.876 -0.119 -0.0287 179.9763 0.0057 -179.9792 180.0042 0.0193 0.0246 -179.9791 -179.9805 0.0158 -0.0101 179.9917 179.9747 -0.0235 -0.0052 179.993 -180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 226.16599999999988 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 1.13232 0.85935 0.94292 0.89846 0.98090 1.18906 1.27465 0.17207 0.39117 0.47437 1.13242 0.85926 0.96916 0.83451 1.29421 1.05787 1.07252 0.41954 0.21873 0.38479 1.15909 0.83118 0.81800 0.75030 0.96221 0.99294 1.17297 0.14247 0.19923 0.46213 1.17425 0.81416 0.72398 0.63715 0.89833 0.90666 0.87405 0.13513 0.16635 0.12584 1.17454 0.81392 0.75347 0.56301 0.72109 0.86975 0.92926 0.01518 0.05382 0.10830 1.17428 0.81424 0.72423 0.62428 0.86064 0.89637 0.90733 0.06104 0.16902 0.15268 1.17431 0.81423 0.72721 0.61563 0.88776 0.87547 0.89059 0.12451 0.11279 0.17043 1.17423 0.81414 0.72476 0.66953 0.91053 0.88356 0.89821 0.16180 0.12681 0.16239 1.17425 0.81423 0.72533 0.65789 0.90561 0.86976 0.90720 0.17226 0.06986 0.16506 1.17441 0.81410 0.75443 0.47092 0.88497 0.88146 0.83818 0.10333 0.16185 0.08654 1.17443 0.81408 0.75588 0.47475 0.87549 0.86155 0.86035 0.08998 0.07257 0.19626 1.17441 0.81425 0.79918 0.11979 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2.645299 1.560184 3.088722 0.000000 3.079136 5.210420 5.177784 3.045493 2.567767 3.542383 3.398526 1.514418 2.563870 0.000000 4.156527 6.120792 6.266495 3.325365 3.407870 3.326996 2.598470 2.538149 1.521488 1.361117 0.000000 1.406983 1.257718 1.386483 3.183929 2.469136 4.620666 5.771374 3.683536 6.096583 4.476606 5.502028 0.000000 3.644814 3.032192 1.421894 5.526631 4.962114 7.020557 8.117842 6.021121 8.458209 6.599478 7.674630 2.524250 0.000000 4.638085 4.428301 2.427888 6.638928 6.073870 8.176729 9.144359 6.967103 9.387223 7.348666 8.441022 3.757253 1.421222 0.000000 4.407026 2.956137 2.497476 5.944469 5.474022 7.317360 8.583821 6.703581 9.090863 7.478677 8.502829 3.050095 1.420447 2.457815 0.000000 5.976819 5.429261 3.728461 7.886999 7.369923 9.404913 10.432737 8.323512 10.746707 8.750542 9.833992 4.968484 2.454411 1.409340 2.836013 0.000000 5.797408 4.317981 3.767473 7.314355 6.885375 8.672441 9.947736 8.104164 10.489879 8.857665 9.885524 4.457048 2.443049 2.814951 1.411557 2.438790 0.000000 6.474494 5.394561 4.260216 8.190989 7.729489 9.634802 10.804790 8.834567 11.256261 9.434936 10.496904 5.260822 2.839708 2.449665 2.462577 1.414538 1.413780 0.000000 2.688631 2.764036 4.021164 1.105582 2.141295 2.191646 3.465941 3.527694 4.398849 4.074864 4.409978 2.888600 5.045095 6.236874 5.264565 7.378662 6.581058 7.536789 0.000000 2.626924 3.953011 4.357410 1.105456 2.165029 2.194783 2.675496 2.913340 3.278965 2.782421 2.931252 3.504480 5.605279 6.544373 6.218940 7.828819 7.558777 8.283975 1.780003 0.000000 2.111042 2.411917 3.870497 2.180990 1.107586 2.928887 4.180728 2.185779 4.414799 3.506486 4.318186 2.540533 5.021659 6.263237 5.280687 7.465629 6.666778 7.648887 2.424578 3.077470 0.000000 4.115408 4.598857 6.112592 2.202547 2.650182 1.110189 2.186767 3.010175 2.855038 3.741721 3.669180 4.808556 7.298359 8.518167 7.514997 9.737756 8.879014 9.907957 2.788714 3.051435 2.627602 0.000000 4.584717 4.782751 6.269138 2.174299 3.424122 1.107343 2.156398 4.212745 3.546688 4.607661 4.330977 5.059252 7.327463 8.528560 7.460066 9.670678 8.748700 9.778319 2.295132 2.783876 3.573073 1.764386 0.000000 5.811953 6.709826 7.837436 3.551501 4.537215 2.167541 1.109325 4.529460 2.169374 4.402313 3.505151 6.706165 9.076090 10.151307 9.444652 11.412653 10.792904 11.713824 4.231617 3.705792 4.942117 2.540162 2.372851 0.000000 4.956541 6.150840 6.830271 2.834480 4.025542 2.181783 1.108433 4.164396 2.190610 3.664558 2.786990 5.902177 8.068725 9.000686 8.601544 10.272676 9.926264 10.701180 3.542254 2.475105 4.749436 3.096923 2.533346 1.776470 0.000000 2.553797 4.275585 4.485560 3.529066 2.156764 4.201792 4.712265 1.105369 4.079668 2.171457 3.388024 3.687451 5.816066 6.685311 6.546233 8.022966 7.906476 8.571481 4.290849 3.825433 2.518654 3.934834 5.213414 5.604417 5.257707 0.000000 3.371631 4.739274 5.568885 2.957008 2.145427 2.948148 3.337543 1.106942 2.739710 2.160876 2.718025 4.477417 6.909244 7.939425 7.451674 9.266575 8.854091 9.683218 3.879522 3.452331 2.410319 2.471025 3.994496 4.054799 4.137921 1.778452 0.000000 5.001708 6.400950 7.251259 3.636828 3.710522 2.816732 2.177434 2.879368 1.109102 2.805615 2.172500 6.169806 8.620382 9.619804 9.176784 10.970924 10.586748 11.418648 4.658813 3.852375 4.150341 2.575176 3.755825 2.546269 3.091142 3.756511 2.169374 0.000000 5.941212 7.527744 8.111224 4.376874 4.849406 3.550006 2.174854 4.119423 1.106890 3.404770 2.149215 7.168682 9.489402 10.371293 10.153131 11.737604 11.546075 12.285031 5.384261 4.188473 5.517360 3.778132 4.296513 2.375859 2.570977 5.049055 3.733750 1.772974 0.000000 3.125236 5.449710 4.921749 3.721208 3.137003 4.483121 4.353803 2.237108 3.543456 1.098111 2.124863 4.509350 6.316097 6.874990 7.357064 8.283894 8.683458 9.105099 4.634874 3.269719 4.114004 4.759197 5.500943 5.391086 4.433949 2.477603 3.091184 3.862444 4.258202 0.000000 4.862095 6.935567 6.810908 4.131848 4.335511 4.188143 3.237499 3.518647 2.237009 2.116411 1.099854 6.209586 8.197580 8.827677 9.125816 10.218911 10.474520 10.980538 5.158739 3.498862 5.316362 4.665631 5.095479 4.065164 3.106115 4.259805 3.794812 3.055542 2.397600 2.416694 0.000000 2.276750 3.219705 1.022354 4.473293 3.780530 6.007381 6.823664 4.498314 6.897998 4.782228 5.897923 2.037117 2.098233 2.567793 3.392434 3.973685 4.541063 4.786952 4.392555 4.309190 4.230671 6.350782 6.563489 7.876857 6.744658 4.300628 5.529565 7.137425 7.871766 4.333692 6.321018 0.000000 4.593449 4.928563 2.637981 6.686582 6.090982 8.241089 9.052825 6.794746 9.159097 6.984062 8.077172 4.022319 2.185844 1.097704 3.452152 2.175667 3.912654 3.442898 6.441045 6.446649 6.442276 8.627048 8.692940 10.105781 8.859758 6.484926 7.833116 9.446608 10.091625 6.371971 8.357325 2.328902 0.000000 4.165960 2.237537 2.743597 5.403020 4.978923 6.655296 8.019145 6.303914 8.610260 7.220505 8.187663 2.759808 2.177142 3.444772 1.091787 3.927769 2.186644 3.455473 4.652454 5.844462 4.623539 6.775029 6.728636 8.806586 8.124242 6.224588 6.929248 8.627758 9.687780 7.259095 8.902943 3.752961 4.350787 0.000000 6.800813 6.462247 4.596097 8.763993 8.242900 10.302944 11.252163 9.103949 11.504190 9.419303 10.502404 5.906399 3.443399 2.169127 3.931624 1.095639 3.435899 2.182013 8.307417 8.616289 8.410104 10.670127 10.600769 12.259225 11.040765 8.768029 10.088770 11.768286 12.462680 8.854256 10.804863 4.657358 2.495233 5.023358 0.000000 6.523143 4.744053 4.656386 7.834389 7.464349 9.091397 10.445578 8.749577 11.079235 9.601294 10.593574 5.132706 3.431766 3.910858 2.165109 3.433719 1.095919 2.177450 7.017342 8.180329 7.119643 9.244775 9.066934 11.219962 10.466044 8.582641 9.411090 11.129243 12.145196 9.516974 11.237717 5.508239 5.008562 2.506610 4.345268 0.000000 7.567477 6.408732 5.355141 9.245683 8.808408 10.672864 11.859370 9.923231 12.340007 10.529060 11.587541 6.339850 3.934728 3.442763 3.453293 2.183153 2.183723 1.095024 8.554859 9.342041 8.696868 10.943916 10.773454 12.753422 11.741699 9.646963 10.761606 12.502244 13.367794 10.188512 12.061039 5.862480 4.347974 4.360181 2.519492 2.514483 0.000000 1.2995394 0.1496460 0.1413445 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= 207 207 207 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9134 LenP2D= 29405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.747037176777 -786.746240125361 0.000797051416 -787.032217046470 -0.285976921109 -786.981190417690 0.051026628780 -787.127826181197 -0.146635763507 -787.148669724376 -0.020843543179 -787.149395028570 -0.000725304194 -787.149506433738 -0.000111405168 -787.149512671213 -0.000006237474 -787.149409096601 0.000103574612 -787.149409453595 -0.000000356994 -787.149409660566 -0.000000206971 -787.149409922545 -0.000000261979 -787.149409954072 -0.000000031527 -787.149409956276 -0.000000002204 -787.149409956384 -0.000000000108 -787.149409956419 -0.000000000035 -787.149409956 17 7.838520485777e+02 -4.355581386564e+03 1.523691038864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53356165e-01 5.79398936e-01 2.71016496e-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 34 35 36 37 8 8 7 6 6 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 0.003881347 0.015182817 0.002896524 -0.009678613 -0.062503947 -0.016515918 -0.007959020 -0.009831354 -0.002109659 -0.008469796 -0.004689956 0.004388847 -0.010096627 0.002762491 -0.002924734 0.001313317 -0.010324046 0.005121213 0.007925184 -0.010518580 0.002696114 0.009733723 -0.001937265 -0.015686020 0.012240995 0.000558837 -0.004000377 -0.015071061 0.012862832 -0.009846893 0.017183105 0.001005747 0.007922013 -0.004377942 0.060845634 0.017561259 0.019786312 0.009610507 0.000813813 0.001263554 -0.000943581 -0.000358921 0.007381650 -0.012260090 -0.004121777 -0.006589813 0.008885146 0.003103068 -0.004784262 -0.006728143 -0.001383167 -0.011203721 -0.003106749 0.000282241 0.001454983 0.002005790 -0.004364871 0.000852449 -0.000120468 -0.003826336 0.002832163 0.000758352 0.004041665 0.000968975 0.000097289 -0.001269335 0.001136522 0.001309891 -0.000026121 0.000600330 -0.000576649 -0.000968866 -0.000720183 -0.000040686 0.000032699 0.000292773 -0.005070199 0.002455234 -0.001635901 0.000101212 0.002344300 -0.000648194 -0.002022177 0.001341412 -0.001399037 0.000695150 0.001018093 -0.000411304 0.004758410 0.005147828 -0.001293698 0.005347581 0.004735041 0.001894863 -0.004303300 -0.001401535 0.003723935 0.005939900 0.001243341 -0.000899034 0.003275344 0.001016008 -0.002545523 0.003031690 0.001082940 -0.001067563 -0.003306349 -0.000793229 -0.005614886 -0.000751083 0.000354108 0.062503947 0.010418023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -787.160932822988 -787.161087936869 -0.000155113881 -787.161083978853 0.000003958016 -787.161089061407 -0.000005082554 -787.160950053572 0.000139007836 -787.160950232185 -0.000000178613 -787.160950495294 -0.000000263109 -787.160950661393 -0.000000166099 -787.160950703769 -0.000000042376 -787.160950704777 -0.000000001009 -787.160950704917 -0.000000000140 -787.160950704940 -0.000000000023 -787.160950704920 0.000000000019 -787.160950705 13 7.831191482372e+02 -4.319769170271e+03 1.506207650398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796124 -18.749931 -14.045912 -10.048680 -9.958661 -9.957465 -9.910110 -9.908907 -9.905270 -9.901863 -9.901023 -9.899153 -9.897390 -9.896958 -9.896113 -9.895982 -9.895896 -9.889852 -1.006367 -0.925925 -0.871999 -0.771593 -0.748890 -0.706256 -0.698891 -0.678388 -0.675021 -0.619789 -0.611102 -0.582721 -0.560873 -0.533193 -0.518937 -0.511226 -0.494252 -0.474494 -0.463275 -0.439542 -0.437599 -0.413567 -0.405614 -0.400278 -0.391423 -0.387748 -0.383562 -0.378864 -0.371650 -0.367404 -0.354343 -0.341795 -0.334077 -0.324263 -0.318364 -0.314336 -0.304877 -0.303768 -0.300184 -0.287216 -0.277305 -0.273535 -0.268572 -0.245488 -0.228837 -0.226226 -0.211159 -0.194821 -0.042871 -0.037654 -0.021839 0.007785 0.052252 0.064758 0.081707 0.097158 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1.189874 1.208407 1.218719 1.241232 1.283663 1.301979 1.324779 1.362948 1.375974 1.420957 1.469302 1.483092 1.492516 1.700286 1.768170 22.291669 22.391360 22.416246 22.516307 22.542936 22.544721 22.557788 22.629887 22.632632 22.651306 22.673471 22.676824 22.684995 22.720077 22.770349 31.496254 41.535209 41.544000 29.116022 29.117363 22.044460 15.958779 15.960045 15.957324 15.954891 15.956259 15.955921 15.956226 15.956281 15.954612 15.956729 15.957828 15.956993 15.959457 15.958062 15.956831 2.399418 2.761766 2.037135 1.540563 1.413718 1.503210 1.459524 1.640951 1.658775 1.530874 1.511233 1.647076 1.450521 1.564684 1.364938 1.581245 1.422204 1.413367 1.253767 1.235131 1.053754 1.337236 1.173654 1.815738 1.425622 1.287872 1.422066 1.094807 1.345756 1.185931 1.561989 1.195210 1.221857 1.560636 1.426158 1.181643 1.334294 1.366010 1.476258 1.348667 1.322508 1.453559 1.347036 2.222841 2.435023 1.148352 1.223778 1.567136 1.786770 1.374585 1.379707 2.172574 2.192465 1.438530 1.185201 1.357030 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2.636391 2.715466 2.777585 2.678075 2.708160 3.021476 2.931321 3.048125 2.892178 3.086961 3.144941 2.890477 3.470668 5.022311 5.202173 57.408824 57.396123 57.407861 57.411634 57.413471 57.408299 57.406118 57.393477 57.392056 57.386709 57.394339 57.383697 57.387601 57.390718 57.381191 80.072616 105.847543 105.842606 7.831191482372D+02 PT2024.400S 2018-03-14T05:11:15.000+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 34 35 36 37 O O N C C 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 -0.315280 -0.243015 -0.490538 -0.455908 -0.002350 -0.384123 -0.392921 -0.525953 -0.461444 -0.170187 -0.175348 0.256535 0.488541 -0.463259 -0.355342 -0.196509 -0.225076 -0.261882 0.248884 0.226150 0.254876 0.191578 0.207899 0.204570 0.211681 0.224491 0.203905 0.197804 0.204657 0.228346 0.223558 0.325266 0.230624 0.301490 0.227861 0.229415 0.231005 0.00000 -9.95746 -9.91011 -9.90891 -9.90527 -9.90186 -9.90102 -9.89915 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 1.13238 0.85933 0.94486 0.91130 0.96854 1.17750 1.27343 0.18845 0.39863 0.47621 1.13251 0.85919 0.97241 0.85584 1.28859 1.02953 1.06800 0.43536 0.24287 0.39000 1.15908 0.83118 0.82012 0.73923 0.96775 1.00859 1.16103 0.12701 0.20990 0.44114 1.17428 0.81418 0.72453 0.63630 0.88767 0.90482 0.87529 0.11494 0.16512 0.13222 1.17455 0.81395 0.75074 0.57190 0.72246 0.86196 0.92510 0.00929 0.06433 0.10896 1.17431 0.81425 0.72349 0.63614 0.84948 0.89278 0.90642 0.06306 0.16476 0.15200 1.17434 0.81424 0.72676 0.62442 0.88136 0.86547 0.89146 0.11847 0.10509 0.18644 1.17425 0.81417 0.72452 0.67484 0.90389 0.88471 0.89728 0.14272 0.12206 0.16651 1.17429 0.81424 0.72484 0.66003 0.89831 0.85939 0.90909 0.17435 0.07104 0.17550 1.17445 0.81413 0.75411 0.49044 0.87499 0.87635 0.82860 0.10332 0.15452 0.09437 1.17448 0.81413 0.75558 0.49242 0.86397 0.85776 0.84906 0.09103 0.07890 0.19141 1.17450 0.81428 0.79964 0.14462 0.82458 0.85099 0.79613 0.09434 0.09376 0.14820 1.17441 0.81412 0.76715 0.30028 0.80507 0.93906 0.82305 -0.10173 -0.16031 0.15589 1.17434 0.81413 0.74705 0.54587 0.91827 0.90063 0.80908 0.12093 0.16727 0.25067 1.17434 0.81411 0.75105 0.54966 0.93184 0.90516 0.79064 0.05790 0.15009 0.23308 1.17442 0.81416 0.75701 0.51268 0.91535 0.91252 0.77432 0.02129 0.08570 0.22853 1.17443 0.81412 0.75627 0.53078 0.91521 0.91746 0.76779 -0.01337 0.12304 0.22561 1.17440 0.81420 0.75337 0.52706 0.93486 0.89024 0.78383 0.15018 0.00907 0.22112 0.51386 0.24935 0.51014 0.26837 0.51340 0.23398 0.51370 0.29833 0.51474 0.28070 0.51496 0.28458 0.51364 0.27922 0.51066 0.27110 0.51178 0.28333 0.51267 0.28778 0.51459 0.28503 0.51615 0.26147 0.51663 0.27172 0.49047 0.18233 0.51566 0.26234 0.50698 0.19306 0.51612 0.25809 0.51580 0.25845 0.51572 0.25597 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 36 37 O O N C C 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 -0.330628 -0.274312 -0.465027 -0.429339 -0.003230 -0.376708 -0.388037 -0.504939 -0.461063 -0.165293 -0.168732 0.258964 0.483011 -0.448242 -0.357869 -0.196014 -0.211342 -0.258320 0.236794 0.221485 0.252619 0.187963 0.204560 0.200458 0.207138 0.218234 0.204893 0.199555 0.200379 0.222381 0.211651 0.327201 0.221998 0.299963 0.225787 0.225755 0.228305 0.00000 5.00063304e-01 5.89781929e-01 3.74508921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2710 1.4991 0.9519 2.1838 -94.2685 -103.9421 -109.2676 -6.6396 -0.8921 2.2020 8.2242 -1.4494 -6.7749 -6.6396 -0.8921 2.2020 -56.7736 18.9692 -29.9774 -25.1848 -15.1672 9.2321 15.2021 5.0627 1.4001 -7.2459 -8370.9369 -895.5715 -408.3831 46.4763 -128.4450 81.7621 11.8599 -140.0568 -6.5148 -1594.4027 -1636.5894 -220.4938 95.6274 -40.9712 36.8919 0 -787.1609507 2.518E-9 4.334E-5 6.1145133,-1.0775668,-5.0369465,-4.9363795,-0.6632407,1.6371456 C01 [X(C15H19N1O2)] 0.5000633 0.5897819 0.3745089 @ 0.000089841 -0.000032615 0.000048579 -0.000074917 0.000104822 0.000054380 -0.000169396 0.000013492 0.000009831 0.000111008 -0.000095531 -0.000022160 -0.000085892 0.000144962 -0.000040229 -0.000033775 0.000014016 0.000038613 -0.000015787 0.000001846 -0.000064148 -0.000032857 -0.000149644 0.000020635 0.000057427 -0.000070069 -0.000011818 0.000026071 -0.000020929 0.000015646 -0.000022903 0.000028426 0.000045174 0.000036538 -0.000090491 -0.000131617 0.000038870 -0.000011075 0.000024709 0.000000541 -0.000012943 -0.000009462 0.000065683 0.000036254 0.000024362 0.000002096 0.000021560 -0.000002287 0.000003254 -0.000002223 -0.000021396 -0.000001119 0.000006038 0.000003392 -0.000006028 0.000006086 -0.000015659 -0.000010133 0.000006838 0.000021690 0.000036783 0.000005145 -0.000004235 -0.000014056 0.000000671 -0.000031935 0.000019429 0.000009540 -0.000006415 -0.000007489 -0.000012491 0.000001654 -0.000017010 -0.000003079 0.000017117 0.000006706 0.000064223 0.000002592 0.000019400 0.000006341 0.000037617 0.000008072 0.000017410 -0.000007289 -0.000015519 -0.000019569 0.000005946 -0.000029033 0.000001579 0.000013622 0.000016279 0.000011828 0.000003490 0.000001021 -0.000011426 0.000008236 0.000000312 0.000018543 0.000012017 0.000005666 -0.000003446 -0.000033125 -0.000000848 0.000009223 0.000012878 -0.000001584 0.000003260 -0.000013846 -0.000006652 0.000003430 -0.000006558 226.16599999999988 AuxInfo=1/0/N:9,11,7,18,16,17,10,6,14,15,8,4,13,5,12,3,2,1/E:(5,6)(9,10)/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,17.1/rA:37OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7;s8;s9s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000272795 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:9,11,7,18,16,17,10,6,14,15,8,4,13,5,12,3,2,1/E:(5,6)(9,10)/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,17.1/rA:37OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7;s8;s9s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24489.inp" -scrdir="/scratch/" chk=000272795-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 000272795 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 16 16 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 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 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| 0.000230 0.000074 0.034655 0.009932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.2813888334 218 508 218 66 66 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 37 37 37 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 0 0 226.16599999999988 AuxInfo=1/0/N:9,11,7,18,16,17,10,6,14,15,8,4,13,5,12,3,2,1/E:(5,6)(9,10)/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,17.1/rA:37OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7;s8;s9s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361859 0.000000 2.254820 2.373377 0.000000 2.468201 3.334243 4.311135 0.000000 1.505183 2.800700 3.650803 1.541894 0.000000 3.894528 4.544913 5.828841 1.558244 2.608397 0.000000 4.799758 5.912918 6.842964 2.640438 3.610727 1.552665 0.000000 2.435025 4.191450 4.639160 2.619713 1.546600 3.163558 3.612822 0.000000 4.888623 6.436882 7.083351 3.356279 3.748568 2.645299 1.560185 3.088722 0.000000 3.079136 5.210420 5.177783 3.045493 2.567767 3.542384 3.398526 1.514418 2.563870 0.000000 4.156527 6.120792 6.266494 3.325365 3.407870 3.326996 2.598470 2.538148 1.521488 1.361117 0.000000 1.406983 1.257718 1.386483 3.183929 2.469136 4.620667 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2.888601 5.045095 6.236874 5.264566 7.378661 6.581058 7.536789 0.000000 2.626924 3.953011 4.357410 1.105456 2.165030 2.194783 2.675496 2.913340 3.278965 2.782421 2.931251 3.504481 5.605279 6.544374 6.218941 7.828819 7.558778 8.283975 1.780003 0.000000 2.111042 2.411917 3.870496 2.180990 1.107586 2.928887 4.180728 2.185779 4.414799 3.506486 4.318186 2.540534 5.021660 6.263237 5.280688 7.465628 6.666778 7.648887 2.424578 3.077471 0.000000 4.115408 4.598857 6.112591 2.202547 2.650182 1.110189 2.186768 3.010175 2.855039 3.741720 3.669180 4.808556 7.298358 8.518166 7.514997 9.737755 8.879013 9.907956 2.788713 3.051435 2.627601 0.000000 4.584717 4.782752 6.269138 2.174300 3.424123 1.107343 2.156399 4.212745 3.546689 4.607661 4.330977 5.059253 7.327463 8.528560 7.460067 9.670678 8.748701 9.778320 2.295132 2.783876 3.573074 1.764386 0.000000 5.811954 6.709826 7.837436 3.551501 4.537216 2.167541 1.109325 4.529461 2.169375 4.402313 3.505151 6.706166 9.076090 10.151307 9.444653 11.412653 10.792904 11.713824 4.231617 3.705792 4.942118 2.540163 2.372851 0.000000 4.956540 6.150840 6.830270 2.834480 4.025542 2.181782 1.108433 4.164395 2.190611 3.664557 2.786990 5.902177 8.068724 9.000685 8.601544 10.272675 9.926264 10.701180 3.542253 2.475104 4.749435 3.096923 2.533346 1.776470 0.000000 2.553796 4.275585 4.485559 3.529066 2.156764 4.201793 4.712265 1.105369 4.079668 2.171457 3.388024 3.687450 5.816066 6.685311 6.546233 8.022965 7.906475 8.571481 4.290849 3.825433 2.518654 3.934833 5.213414 5.604417 5.257706 0.000000 3.371631 4.739275 5.568885 2.957008 2.145427 2.948148 3.337543 1.106942 2.739710 2.160876 2.718024 4.477418 6.909245 7.939425 7.451675 9.266575 8.854091 9.683218 3.879522 3.452331 2.410320 2.471025 3.994497 4.054800 4.137920 1.778452 0.000000 5.001707 6.400950 7.251258 3.636829 3.710522 2.816732 2.177434 2.879367 1.109102 2.805615 2.172501 6.169806 8.620382 9.619804 9.176784 10.970924 10.586748 11.418648 4.658813 3.852375 4.150341 2.575176 3.755825 2.546269 3.091142 3.756511 2.169374 0.000000 5.941212 7.527745 8.111224 4.376874 4.849406 3.550006 2.174853 4.119423 1.106890 3.404770 2.149215 7.168683 9.489402 10.371293 10.153132 11.737604 11.546075 12.285031 5.384261 4.188473 5.517361 3.778133 4.296513 2.375859 2.570977 5.049055 3.733750 1.772975 0.000000 3.125237 5.449711 4.921749 3.721208 3.137004 4.483122 4.353803 2.237108 3.543456 1.098111 2.124863 4.509350 6.316098 6.874990 7.357065 8.283894 8.683458 9.105100 4.634874 3.269720 4.114005 4.759198 5.500944 5.391087 4.433949 2.477603 3.091184 3.862444 4.258202 0.000000 4.862094 6.935568 6.810907 4.131847 4.335511 4.188143 3.237499 3.518647 2.237009 2.116411 1.099854 6.209586 8.197579 8.827676 9.125816 10.218910 10.474520 10.980538 5.158739 3.498861 5.316362 4.665631 5.095479 4.065165 3.106115 4.259805 3.794812 3.055542 2.397600 2.416694 0.000000 2.276749 3.219705 1.022354 4.473292 3.780530 6.007382 6.823664 4.498314 6.897998 4.782228 5.897923 2.037116 2.098234 2.567793 3.392435 3.973685 4.541063 4.786953 4.392556 4.309191 4.230671 6.350781 6.563490 7.876857 6.744657 4.300627 5.529565 7.137425 7.871766 4.333693 6.321018 0.000000 4.593449 4.928563 2.637981 6.686581 6.090982 8.241090 9.052825 6.794746 9.159097 6.984063 8.077172 4.022319 2.185843 1.097703 3.452151 2.175666 3.912654 3.442898 6.441045 6.446650 6.442276 8.627047 8.692940 10.105781 8.859757 6.484926 7.833116 9.446608 10.091626 6.371972 8.357325 2.328902 0.000000 4.165960 2.237536 2.743597 5.403020 4.978923 6.655296 8.019145 6.303914 8.610260 7.220505 8.187663 2.759808 2.177143 3.444773 1.091787 3.927769 2.186644 3.455473 4.652454 5.844462 4.623539 6.775028 6.728637 8.806586 8.124241 6.224588 6.929248 8.627758 9.687780 7.259096 8.902943 3.752961 4.350787 0.000000 6.800813 6.462248 4.596097 8.763993 8.242900 10.302945 11.252164 9.103949 11.504191 9.419303 10.502403 5.906399 3.443399 2.169128 3.931624 1.095640 3.435899 2.182013 8.307417 8.616290 8.410104 10.670127 10.600769 12.259225 11.040765 8.768028 10.088770 11.768286 12.462681 8.854256 10.804863 4.657359 2.495233 5.023358 0.000000 6.523143 4.744052 4.656386 7.834389 7.464348 9.091397 10.445578 8.749577 11.079235 9.601293 10.593574 5.132706 3.431766 3.910858 2.165108 3.433719 1.095919 2.177450 7.017341 8.180329 7.119642 9.244774 9.066934 11.219962 10.466043 8.582641 9.411090 11.129243 12.145195 9.516974 11.237716 5.508239 5.008561 2.506610 4.345268 0.000000 7.567477 6.408732 5.355141 9.245683 8.808409 10.672865 11.859370 9.923231 12.340008 10.529060 11.587540 6.339850 3.934728 3.442763 3.453293 2.183153 2.183724 1.095024 8.554859 9.342042 8.696868 10.943915 10.773454 12.753422 11.741698 9.646963 10.761606 12.502244 13.367794 10.188512 12.061039 5.862480 4.347973 4.360182 2.519492 2.514483 0.000000 C15H19NO2 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 0 0 226.16599999999988 AuxInfo=1/0/N:9,11,7,18,16,17,10,6,14,15,8,4,13,5,12,3,2,1/E:(5,6)(9,10)/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,15.3,17.1/rA:37OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7;s8;s9s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2995393 0.1496460 0.1413445 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= 10731 NPrTT= 54391 LenC2= 9134 LenP2D= 29405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.771249709811 -786.716289906973 0.054959802837 -787.013702525334 -0.297412618361 -786.950900575623 0.062801949711 -787.110535071389 -0.159634495766 -787.160074917282 -0.049539845894 -787.160631516579 -0.000556599296 -787.160863206222 -0.000231689643 -787.160880207389 -0.000017001167 -787.160822382490 0.000057824899 -787.160821988946 0.000000393544 -787.160822976161 -0.000000987215 -787.160823061355 -0.000000085194 -787.160823130324 -0.000000068968 -787.160823134621 -0.000000004298 -787.160823134766 -0.000000000145 -787.160823134783 -0.000000000017 -787.160823134810 -0.000000000027 -787.160823135 18 7.831197265961e+02 -4.319769709958e+03 1.506207771394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186822. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.98D+02 1.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.05D+02 2.78D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 4.29D-01 1.02D-01. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.56D-04 1.15D-03. 65 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.29D-08 2.30D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.16D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 6.73D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.888 3.130 160.031 -1.642 -11.185 110.251 397.648 6.988 314.992 -2.655 -39.968 189.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.500S 2018-03-14T05:20:59.000+01:00 -18.79612 -18.74993 -14.04591 -10.04868 -9.95867 -9.95747 -9.91011 -9.90891 -9.90527 -9.90186 -9.90102 -9.89915 -9.89737 -9.89694 -9.89610 -9.89597 -9.89589 -9.88985 -1.00637 -0.92592 -0.87200 -0.77159 -0.74888 -0.70625 -0.69889 -0.67839 -0.67502 -0.61979 -0.61110 -0.58272 -0.56087 -0.53319 -0.51894 -0.51123 -0.49425 -0.47449 -0.46327 -0.43953 -0.43758 -0.41357 -0.40561 -0.40028 -0.39142 -0.38775 -0.38356 -0.37885 -0.37165 -0.36740 -0.35434 -0.34180 -0.33408 -0.32426 -0.31836 -0.31434 -0.30488 -0.30377 -0.30019 -0.28722 -0.27731 -0.27354 -0.26857 -0.24549 -0.22884 -0.22623 -0.21115 -0.19482 -0.04287 -0.03765 -0.02183 0.00779 0.05225 0.06476 0.08171 0.09716 0.09991 0.10206 0.10564 0.11281 0.11328 0.12934 0.13042 0.13410 0.13755 0.14325 0.14827 0.15013 0.15823 0.16082 0.17118 0.17328 0.18231 0.18648 0.19388 0.19942 0.21101 0.21766 0.22252 0.22444 0.23018 0.24518 0.25064 0.26309 0.26592 0.27142 0.27839 0.28662 0.29080 0.29169 0.29700 0.29889 0.30247 0.31776 0.32432 0.33120 0.33211 0.34094 0.34514 0.35195 0.35780 0.36693 0.37008 0.37735 0.38152 0.39008 0.39245 0.39575 0.39793 0.40455 0.41241 0.42397 0.42842 0.43287 0.43532 0.44416 0.44995 0.45586 0.46807 0.47286 0.47959 0.48874 0.49896 0.51071 0.53273 0.53941 0.57157 0.57771 0.59249 0.60326 0.61271 0.62220 0.62575 0.63400 0.65312 0.65530 0.67004 0.70614 0.71975 0.74747 0.78210 0.81278 0.83513 0.86133 0.86374 0.87626 0.90402 0.91337 0.91615 0.92872 0.94142 0.95657 0.96618 0.96898 0.98816 1.01108 1.02364 1.03256 1.03456 1.06622 1.08899 1.10461 1.11112 1.12688 1.13638 1.14164 1.16110 1.18988 1.20841 1.21872 1.24123 1.28366 1.30198 1.32478 1.36295 1.37597 1.42096 1.46931 1.48313 1.49251 1.70029 1.76817 22.29167 22.39136 22.41626 22.51631 22.54295 22.54472 22.55779 22.62990 22.63263 22.65131 22.67347 22.67683 22.68500 22.72009 22.77035 31.49625 41.53521 41.54400 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 36 37 O O N C C 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 -0.330615 -0.274343 -0.465019 -0.429078 -0.003474 -0.376685 -0.388160 -0.504888 -0.460873 -0.165318 -0.168680 0.259068 0.482966 -0.448243 -0.357907 -0.196002 -0.211338 -0.258326 0.236771 0.221388 0.252648 0.187940 0.204556 0.200431 0.207138 0.218235 0.204896 0.199507 0.200356 0.222406 0.211624 0.327203 0.221993 0.299987 0.225785 0.225748 0.228306 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 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.330615 -0.274343 -0.137815 0.029080 0.249174 0.015811 0.019409 -0.081757 -0.061010 0.057088 0.042944 0.259068 0.482966 -0.226250 -0.057920 0.029783 0.014410 -0.030021 0.00000 -4.95980400e-01 6.20639502e-01 -3.26747861e-01 2.61887792e+02 3.13001491e+00 1.60030780e+02 -1.64230033e+00 -1.11845126e+01 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