Gaussian 09 GINC-KIMIK2062 CBGUSER 000061114 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26095.inp" -scrdir="/scratch/" chk=000061114.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000061114 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 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 7 16 19 41 6 13 17 5 7 8 9 6 10 21 12 22 11 23 13 24 25 15 16 14 26 27 14 28 29 15 30 31 32 33 34 35 18 19 36 37 38 20 39 20 40 1.4728 1.3772 1.3563 0.9731 1.4679 1.5155 1.4539 1.5126 1.535 1.5881 1.5243 1.5714 1.5303 1.0992 1.5492 1.1052 1.5488 1.0962 1.6155 1.0961 1.0971 1.4159 1.3779 1.5333 1.0963 1.0939 1.5287 1.098 1.0972 1.5497 1.0966 1.0953 1.0959 1.0984 1.0961 1.0968 1.3915 1.3774 1.0961 1.0965 1.0958 1.4129 1.086 1.4072 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 7 19 6 6 13 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 12 1 1 1 4 4 11 4 4 4 13 13 24 4 4 15 5 5 5 14 14 26 7 7 7 14 14 28 6 6 6 15 15 30 3 3 3 8 8 32 10 10 10 11 11 34 9 9 12 1 1 9 3 3 3 36 36 37 15 15 20 2 2 16 18 18 19 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 41 13 17 17 7 8 9 8 9 9 6 10 21 10 21 21 5 12 22 12 22 22 4 11 23 11 23 23 13 24 25 24 25 25 15 16 16 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 18 18 9 19 19 36 37 38 37 38 38 20 39 39 16 20 20 19 40 40 103.079 108.3362 107.2721 112.858 112.7871 119.2802 105.7118 105.5578 115.3233 96.0442 114.5921 99.5769 113.9719 109.2692 120.169 111.0109 102.8197 109.721 138.4226 93.8871 111.572 95.4235 86.9511 106.6332 108.0893 107.7957 114.4866 110.9419 108.6451 114.1667 110.2487 109.7987 107.0183 107.9102 107.4426 127.3397 109.4095 122.7871 108.6216 109.5075 113.4173 109.5697 109.0444 106.6263 114.455 110.4776 108.6867 108.4732 109.5794 104.7203 104.8288 114.2614 109.8661 109.3457 109.0151 109.3472 116.0947 108.2476 110.0574 108.4268 107.0588 106.5471 111.6846 109.3934 109.9475 109.3084 109.5716 106.8103 118.8956 116.9893 124.1001 112.1664 127.1293 120.4373 109.7114 111.2713 113.4587 105.841 107.4747 108.7366 119.737 120.6459 119.6153 121.4855 120.5639 117.8965 121.8461 118.6691 119.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 16 16 16 7 7 41 41 13 13 13 17 17 17 6 6 6 17 17 17 6 6 6 13 13 13 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 4 4 4 10 10 10 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 4 4 16 16 4 4 15 15 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 30 30 31 31 9 9 12 12 1 1 9 9 15 15 39 39 2 2 16 16 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 16 16 19 19 6 6 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 11 23 9 19 16 20 5 12 22 5 12 22 8 32 33 8 32 33 36 37 38 36 37 38 6 10 21 6 10 21 6 10 21 1 11 23 1 11 23 1 11 23 13 24 25 13 24 25 13 24 25 15 16 15 16 15 16 3 12 22 3 12 22 3 12 22 14 26 27 14 26 27 14 26 27 15 30 31 15 30 31 15 30 31 14 28 29 14 28 29 14 28 29 3 32 33 3 32 33 3 32 33 12 18 12 18 1 19 1 19 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 9 18 9 18 9 18 20 39 20 39 2 20 2 20 19 40 19 40 18 40 18 40 33.5126 -90.0369 152.7 -17.6734 156.3515 1.5769 178.8454 -41.9102 131.1237 -139.0906 82.9264 -104.0397 -14.254 -20.2518 -142.3985 101.5216 -145.1312 92.722 -23.3578 -178.6998 64.5157 -58.4885 -56.9249 -173.7094 63.2865 166.5924 37.3364 -77.037 -61.5604 169.1836 54.8102 60.2473 -69.0087 176.6179 -145.6977 -26.2159 97.182 86.7996 -153.7186 -30.3208 -34.0691 85.4127 -151.1895 5.3551 -115.1392 126.6727 139.3975 18.9031 -99.285 -110.4405 129.0652 10.8771 -25.8428 146.4439 -148.5264 23.7602 90.0418 -97.6716 91.1646 -83.8702 -172.7292 -143.7594 41.2057 -47.6532 -23.8792 161.086 72.227 -53.8014 -173.4286 67.6093 -171.7752 68.5976 -50.3645 64.335 -55.2922 -174.2544 -118.2944 122.0225 -1.2918 54.6537 -65.0294 171.6563 149.2838 29.6007 -93.7137 152.2564 29.4773 -84.8935 33.5935 -89.1856 156.4436 -91.0295 146.1915 31.8206 41.4291 163.4812 -81.921 163.7091 -74.2388 40.359 -80.9271 41.1249 155.7228 -1.662 176.9881 -173.0015 5.6485 -4.9485 -179.4246 167.7592 -6.717 62.3167 -176.5376 -59.5416 -178.095 -56.9492 60.0468 -61.7377 59.408 176.404 -53.1221 -174.3172 68.9525 70.7354 -50.4597 -167.19 -175.4881 63.3169 -53.4135 -11.7902 169.6626 111.1283 -67.419 -129.3748 52.0779 -1.2721 179.2091 177.3006 -2.2183 6.9003 -170.4385 -179.5195 3.1417 -1.999 -179.9274 177.5249 -0.4036 -176.2534 1.6592 1.111 179.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12335 LenP2D= 40959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.38D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00472 0.00538 0.00657 0.00705 0.00943 0.01213 0.01288 0.01592 0.01848 0.01956 0.02034 0.02074 0.02086 0.02149 0.02208 0.02228 0.02262 0.02368 0.02849 0.03379 0.03777 0.03964 0.04075 0.04125 0.04321 0.04526 0.04658 0.04785 0.04842 0.05013 0.05139 0.05563 0.05664 0.05701 0.05830 0.05993 0.06537 0.07042 0.07096 0.07472 0.07551 0.07844 0.07969 0.07987 0.08229 0.08269 0.08950 0.09025 0.09098 0.09290 0.09798 0.10148 0.10976 0.11888 0.12792 0.14370 0.15710 0.15966 0.15991 0.15999 0.16030 0.16107 0.16455 0.16646 0.17434 0.17798 0.19514 0.20640 0.22514 0.22981 0.23271 0.23949 0.24368 0.24906 0.25026 0.26021 0.26048 0.26743 0.27125 0.28116 0.28513 0.28542 0.29160 0.29810 0.31451 0.33155 0.33501 0.33793 0.33908 0.33960 0.33997 0.34010 0.34041 0.34068 0.34093 0.34101 0.34111 0.34120 0.34131 0.34151 0.34169 0.34262 0.34350 0.34905 0.35101 0.35317 0.37851 0.38119 0.41062 0.43608 0.44220 0.45449 0.47062 0.49751 0.52825 0.54148 RFO step: Lambda=-1.42273026D-07. 1 2 0.00066298 0.00000048 0.00000153 0.00000151 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 R39 R40 R41 R42 R43 R44 R45 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 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-0.00083 -0.00054 -0.00054 -0.00084 0.00022 0.00001 0.00017 -0.00004 -0.00013 0.00010 -0.00009 0.00014 0.00001 0.00001 0.00005 0.00009 0.00009 0.00013 0.00002 0.00002 0.00006 -0.00017 -0.00017 -0.00022 -0.00027 -0.00027 -0.00032 -0.00026 -0.00026 -0.00031 -0.00041 -0.00017 -0.00017 0.00006 -0.00010 0.00014 -0.00004 0.00007 -0.00027 -0.00017 0.00019 0.00011 -0.00007 -0.00015 0.00002 0.00011 -0.00008 0.00001 0.00000 -0.00009 0.00007 -0.00002 2.91179 2.68766 2.65894 1.87261 2.83343 2.78653 2.77645 2.93054 2.95362 2.97411 2.87773 2.95930 2.91538 2.09690 2.94878 2.10905 2.91681 2.08331 2.92186 2.09401 2.08592 2.64566 2.64317 2.92460 2.09321 2.09217 2.92890 2.09203 2.08864 2.87883 2.09925 2.09151 2.09161 2.12056 2.09073 2.09729 2.68873 2.65522 2.08907 2.08880 2.11762 2.67845 2.07194 2.68173 2.06875 1.80352 1.90895 2.02585 1.98330 1.99432 2.05746 1.89682 1.88790 1.94302 1.73479 1.93700 1.84851 1.96487 1.90423 2.00286 1.87651 1.86389 1.92275 1.89307 1.91535 1.97796 1.87071 1.88311 1.80912 1.88222 1.82795 1.99556 1.97228 1.95940 1.95753 1.91511 1.90485 1.89282 1.91563 1.87614 2.23813 1.90027 2.14326 1.91633 1.91363 1.93222 1.93007 1.90017 1.87104 1.96166 1.88815 1.91028 1.89279 1.94012 1.86762 1.95579 1.91734 1.88515 1.90934 1.93669 1.85684 1.93348 1.88200 1.96798 1.90571 1.92154 1.85003 1.92822 1.92680 1.91340 1.90442 1.92762 1.86236 2.05827 2.02889 2.19225 1.96120 2.20212 2.11805 1.91876 1.91966 1.98270 1.87814 1.88357 1.87762 2.11503 2.09401 2.07402 2.15235 2.08995 2.04047 2.11627 2.10848 2.05767 0.55344 -1.56858 2.62455 -0.28921 2.78792 -0.01349 3.09645 0.10253 2.27666 -1.95324 2.46787 -1.64119 0.41211 -0.97603 -3.06048 1.18638 2.94664 0.86219 -1.17414 2.95276 0.88772 -1.21785 -0.95073 -3.01578 1.16184 2.88088 0.67887 -1.38707 -1.17137 2.90981 0.84386 0.93318 -1.26882 2.94842 -2.62230 -0.57804 1.69220 1.45212 -2.78681 -0.51656 -0.59018 1.45408 -2.55886 0.32477 -1.78013 2.45144 2.61902 0.51412 -1.53750 -1.74919 2.42911 0.37748 -0.48827 2.59472 -2.64530 0.43770 1.59104 -1.60915 0.96315 -1.16133 3.04628 -3.14138 1.01733 -1.05825 -1.07090 3.08781 1.01224 -0.92874 -3.05255 1.16981 -3.04487 1.11450 -0.94632 1.16075 -0.96307 -3.02389 -1.35407 2.80288 0.78442 0.78693 -1.33931 2.92541 2.85536 0.72912 -1.28934 2.73310 0.64377 -1.38540 0.73130 -1.35804 2.89598 -1.54528 2.64857 0.61940 0.72137 2.79150 -1.46741 2.83911 -1.37393 0.65033 -1.39913 0.67100 2.69527 0.11480 -3.11483 -2.96082 0.09273 -0.10441 3.09812 2.98243 -0.09823 1.11368 -3.06141 -1.01462 -3.05555 -0.94746 1.09934 -1.00422 1.10387 -3.13253 -1.01514 -3.13652 1.10477 1.07149 -1.04989 -3.09179 3.12001 0.99863 -1.04327 -0.24166 2.99708 1.88915 -1.15529 -2.35059 0.88815 -0.02536 3.13308 3.02054 -0.10420 0.06908 -3.04170 3.14085 0.03008 -0.03783 -3.13656 3.08710 -0.01163 -3.07648 0.02346 0.03545 3.13539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000014 0.004694 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.362650e-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 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 7 16 19 41 6 13 17 5 7 8 9 6 10 21 12 22 11 23 13 24 25 15 16 14 26 27 14 28 29 15 30 31 32 33 34 35 18 19 36 37 38 20 39 20 40 1.541 1.4221 1.407 0.9909 1.4996 1.4747 1.4693 1.5508 1.5628 1.5737 1.5229 1.5661 1.5428 1.1097 1.5603 1.1161 1.5435 1.1024 1.5462 1.1081 1.1038 1.4 1.3987 1.5476 1.1077 1.1071 1.5499 1.107 1.1053 1.5235 1.1109 1.1068 1.1069 1.1221 1.1064 1.1098 1.4228 1.4051 1.1055 1.1053 1.1206 1.4174 1.0964 1.4191 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 7 19 6 6 13 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 12 1 1 1 4 4 11 4 4 4 13 13 24 4 4 15 5 5 5 14 14 26 7 7 7 14 14 28 6 6 6 15 15 30 3 3 3 8 8 32 10 10 10 11 11 34 9 9 12 1 1 9 3 3 3 36 36 37 15 15 20 2 2 16 18 18 19 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 41 13 17 17 7 8 9 8 9 9 6 10 21 10 21 21 5 12 22 12 22 22 4 11 23 11 23 23 13 24 25 24 25 25 15 16 16 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 18 18 9 19 19 36 37 38 37 38 38 20 39 39 16 20 20 19 40 40 103.3347 109.3761 116.0516 113.6179 114.2413 117.8919 108.6678 108.1622 111.3285 99.4026 110.986 105.9169 112.5732 109.1064 114.7638 107.5157 106.784 110.1626 108.4676 109.7257 113.3389 107.1722 107.9107 103.6552 107.8392 104.7245 114.3451 113.009 112.2628 112.1638 109.7233 109.1419 108.451 109.7497 107.4987 128.2388 108.8714 122.8026 109.797 109.6414 110.7089 110.5815 108.8727 107.2067 112.392 108.1872 109.4521 108.4527 111.1548 107.0071 112.0615 109.848 108.0276 109.388 110.9568 106.3937 110.783 107.8314 112.7386 109.1863 110.1019 106.0117 110.4857 110.3946 109.6288 109.1131 110.4431 106.7049 117.933 116.2482 125.6032 112.3752 126.172 121.3494 109.9332 109.9885 113.6021 107.6055 107.916 107.5892 121.1805 119.9805 118.8322 123.3228 119.7413 116.9125 121.2545 120.8075 117.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 16 16 16 7 7 41 41 13 13 13 17 17 17 6 6 6 17 17 17 6 6 6 13 13 13 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 4 4 4 10 10 10 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 4 4 16 16 4 4 15 15 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 30 30 31 31 9 9 12 12 1 1 9 9 15 15 39 39 2 2 16 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 16 16 19 19 6 6 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 11 23 9 19 16 20 5 12 22 5 12 22 8 32 33 8 32 33 36 37 38 36 37 38 6 10 21 6 10 21 6 10 21 1 11 23 1 11 23 1 11 23 13 24 25 13 24 25 13 24 25 15 16 15 16 15 16 3 12 22 3 12 22 3 12 22 14 26 27 14 26 27 14 26 27 15 30 31 15 30 31 15 30 31 14 28 29 14 28 29 14 28 29 3 32 33 3 32 33 3 32 33 12 18 12 18 1 19 1 19 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 9 18 9 18 9 18 20 39 20 39 2 20 2 20 19 40 19 40 18 40 18 31.701 -89.8888 150.3702 -16.5669 159.7529 -0.719 177.4629 5.8592 130.4405 -111.9017 141.3017 -94.117 23.5409 -55.9272 -175.3554 67.9661 168.904 49.4758 -67.2027 169.1714 50.8595 -69.7942 -54.5612 -172.8731 66.4732 165.0636 38.8877 -79.4689 -67.1154 166.7086 48.352 53.4608 -72.7152 168.9283 -150.234 -33.1078 96.9768 83.2218 -159.652 -29.5674 -33.8024 83.3238 -146.5916 18.5851 -102.0178 140.4299 150.0381 29.4352 -88.1171 -100.2303 139.1668 21.6145 -27.9732 148.6671 -151.5712 25.0691 91.1462 -92.2135 55.2054 -66.527 174.5324 -179.9647 58.3029 -60.6377 -61.3411 176.9266 57.986 -53.2056 -174.8855 67.0338 -174.46 63.8601 -54.2206 66.5061 -55.1738 -173.2546 -77.6127 160.5774 44.9174 45.0629 -76.747 167.5929 163.5775 41.7676 -73.8924 156.5816 36.866 -79.4 41.8845 -77.831 165.903 -88.5674 151.717 35.451 41.3632 159.9737 -84.0275 162.6997 -78.6897 37.3091 -80.1338 38.4768 154.4756 6.5649 -178.4673 -169.6523 5.3155 -5.9752 177.5033 170.8856 -5.6359 63.8089 -175.4062 -58.1362 -175.0752 -54.2904 62.9797 -57.5392 63.2457 -179.4842 -58.1536 -179.6994 63.3107 61.4074 -60.1384 -177.1283 178.7782 57.2324 -59.7574 -13.8225 171.7301 108.2504 -66.1971 -134.6729 50.8796 -1.4507 179.5086 173.0799 -5.9609 3.9468 -174.2828 179.9614 1.7317 -2.1688 -179.7181 176.8827 -0.6666 -176.2691 1.3493 2.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920801 0.000000 5.427854 7.306671 0.000000 2.412398 4.746930 3.097248 0.000000 3.752145 5.898283 2.486156 1.512605 0.000000 4.607099 6.270906 1.467940 2.355468 1.571415 0.000000 1.472803 4.266075 4.575190 1.535010 2.629713 3.821567 0.000000 3.282309 5.584677 2.657173 1.588079 2.472035 2.709220 2.638863 0.000000 2.286332 3.639652 3.743816 1.524282 2.418306 2.657800 2.274298 2.619195 0.000000 4.108498 5.997784 3.827635 2.551614 1.530310 2.688535 3.015722 3.881732 3.017984 0.000000 2.446332 4.696564 5.369513 2.593434 2.982976 4.390841 1.548816 3.979158 3.066983 2.533747 0.000000 4.809273 5.746003 2.820857 3.092920 2.580600 1.549197 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5.727760 6.162728 6.391546 3.619907 4.078596 4.732758 2.622445 2.384009 5.795545 5.824314 6.500146 6.793360 5.432757 4.489089 0.000000 5.193925 7.632503 2.170961 3.048505 2.793524 2.903348 4.163095 2.200549 4.227435 4.228900 5.156183 4.313963 1.122102 4.833246 4.748572 5.243839 2.846084 6.092392 6.495146 6.830100 2.185911 3.283392 4.083475 2.379777 3.078593 4.520447 4.981618 5.825312 5.901313 5.094815 4.682102 1.780281 0.000000 4.634425 6.710285 5.999855 4.008083 3.494899 4.796557 3.516252 5.397575 4.571772 2.193776 2.179275 5.207551 6.030182 1.106376 5.186813 4.940683 7.137208 6.123944 5.928637 6.457626 3.751170 4.978257 4.028139 5.525608 6.172258 2.507952 2.538672 2.494326 2.515923 4.897598 6.295097 7.114558 5.871903 0.000000 4.320882 6.969513 5.145475 3.252728 2.750649 4.254764 2.857142 4.287452 4.353314 2.186531 2.198992 5.134854 4.835516 1.109836 5.200585 4.860195 6.272832 6.384463 6.117706 6.777840 2.539943 4.484894 2.987969 4.191253 5.224116 2.553151 3.093897 3.098443 2.554029 5.151735 6.163092 5.879100 4.475552 1.778118 0.000000 6.934288 8.434194 2.118645 4.866756 4.576320 3.429396 6.368826 4.064869 5.176017 5.948763 7.371418 4.126677 2.697874 7.093096 4.888650 6.356377 1.105495 5.878078 7.162099 6.915919 4.562573 3.618159 6.639893 4.802837 4.212520 6.111731 6.261598 7.663947 8.324722 5.022462 3.672440 2.375797 3.172521 8.046654 7.083019 0.000000 6.990990 8.277213 2.119216 4.817835 4.164960 2.675360 6.374806 4.588370 4.875228 5.224300 7.068961 3.041233 3.416816 6.606767 4.207023 6.203608 1.105331 5.155519 6.903401 6.417257 4.395485 2.558863 6.889418 5.501980 4.842730 5.228392 5.350932 7.190447 8.117945 3.695874 2.419361 3.621785 3.862722 7.410863 6.783962 1.784110 0.000000 7.120880 8.977054 2.175599 4.756240 3.930575 2.883050 6.211688 4.307464 5.349716 5.103379 6.930634 3.989469 2.851009 6.293480 5.103616 6.668270 1.120604 6.308235 7.643764 7.454834 3.685123 2.560046 6.481733 4.941363 4.861320 4.979689 5.588158 7.318119 7.877058 4.610313 3.795100 3.084875 2.773347 7.146722 6.174356 1.800014 1.796140 0.000000 5.292951 4.611540 4.857563 4.795861 5.061137 4.364124 5.674905 5.525451 3.401601 5.299280 5.992038 2.874393 5.848937 6.338020 2.187604 3.886871 5.616422 1.096421 3.452043 2.170241 6.118148 5.041520 6.677858 6.557842 5.207255 5.914491 4.479822 5.322254 6.966868 3.044372 2.833418 6.332051 6.750762 6.843139 7.198754 6.085724 5.155991 6.535697 0.000000 4.663736 2.641643 6.395392 5.372812 6.201415 6.024117 5.662498 6.093254 3.870998 6.363747 6.011309 4.803747 6.939740 6.897255 3.467633 3.394318 7.442963 2.190155 2.160075 1.094738 7.251054 6.917559 6.591153 6.910847 5.527877 7.241043 5.548410 5.197158 6.717281 5.060892 5.047396 7.356689 7.888370 7.361496 7.800217 7.770097 7.234349 8.395321 2.506901 0.000000 2.552729 0.990925 6.970299 4.731577 6.066344 6.697631 4.050402 5.362156 3.910298 6.233702 4.518721 6.203791 6.778737 5.964186 4.732406 2.519118 8.360994 4.440597 1.971490 3.262815 6.841277 7.729847 4.584017 5.628319 4.873743 7.328007 5.820077 4.007332 4.697277 6.619178 6.871906 7.236533 7.508623 6.482333 6.633909 8.651292 8.616111 9.131045 5.392435 3.604608 0.000000 0.5195288 0.3306214 0.2703627 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= 237 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12331 LenP2D= 40857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.34D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.022664912056 -864.111541011647 -0.088876099591 -864.312892732755 -0.201351721108 -864.324791249273 -0.011898516517 -864.348191251686 -0.023400002413 -864.349219551483 -0.001028299797 -864.349274709790 -0.000055158307 -864.349285472983 -0.000010763192 -864.349018036214 0.000267436769 -864.349020243276 -0.000002207063 -864.349019571457 0.000000671819 -864.349021158923 -0.000001587466 -864.349021194676 -0.000000035753 -864.349021196499 -0.000000001823 -864.349021196837 -0.000000000338 -864.349021196790 0.000000000047 -864.349021196820 -0.000000000030 -864.349021197 17 8.611267093552e+02 -5.414760344601e+03 1.988578913568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31624764e+00 8.98981695e-01 -5.01680677e-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 38 39 40 41 8 8 7 6 6 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 1 1 0.018202977 0.019052852 0.020503325 0.035553497 0.000572346 0.004293094 0.040013395 -0.009404709 0.045468267 0.009110322 -0.006124742 0.007716060 0.008274654 0.001879888 0.003793890 -0.068797367 0.037044502 -0.113495547 -0.022744507 0.031036555 -0.002486849 -0.014583345 -0.016066550 -0.010771772 -0.020669744 -0.024354692 -0.010134093 -0.000301018 -0.002055962 -0.000568413 0.005138947 0.002304387 -0.000559841 0.046105467 -0.009326925 0.063081285 0.014866915 -0.003759913 0.004892522 -0.001575825 -0.000596857 -0.001448158 -0.016768156 0.001268815 0.003572813 -0.011368668 -0.016451700 -0.006233335 -0.009377275 -0.009029991 0.008436381 0.015781631 0.000388620 0.001582387 -0.004960777 -0.019418899 -0.011157122 0.002708893 -0.010046813 -0.004397398 -0.009122011 -0.002193612 0.004321913 -0.012573124 0.006019451 -0.013349996 0.002420956 0.003312409 0.006269357 -0.000968719 0.005285720 0.003910595 0.003561882 -0.003043610 0.002234246 -0.006562968 -0.000927754 -0.004453590 0.006217167 -0.005306483 -0.001232177 0.003983350 -0.006958254 0.000029590 0.001533015 0.005818976 0.002306609 -0.006892028 0.003864952 -0.002709901 -0.002045711 -0.007900010 -0.001810132 -0.000088817 -0.001295137 0.008307684 -0.006114218 0.007972236 -0.003078021 0.001925472 0.004266070 -0.005336976 -0.007333484 0.003998984 0.002137099 -0.004166525 0.000514720 0.005755576 0.001633577 -0.003675029 -0.003642129 -0.000747505 0.013500322 -0.007459505 0.000407614 -0.005498106 -0.003673046 0.006076094 0.000236715 0.001130629 0.004245969 0.015097232 0.008254680 0.113495547 0.017802464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.447420057889 -864.447503022621 -0.000082964732 -864.447502414511 0.000000608110 -864.447504609125 -0.000002194615 -864.447187643968 0.000316965158 -864.447190139109 -0.000002495141 -864.447189616123 0.000000522986 -864.447190269942 -0.000000653819 -864.447190281085 -0.000000011143 -864.447190282252 -0.000000001167 -864.447190282384 -0.000000000132 -864.447190282395 -0.000000000011 -864.447190282 12 8.600995270893e+02 -5.390739987100e+03 1.977360261762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V -18.783528 -18.780346 -13.982484 -9.957526 -9.955244 -9.941951 -9.930238 -9.919236 -9.918521 -9.910812 -9.908808 -9.900708 -9.900304 -9.897703 -9.895973 -9.894485 -9.894239 -9.893160 -9.892598 -9.891693 -0.964547 -0.948695 -0.841131 -0.779207 -0.758521 -0.713073 -0.708536 -0.683733 -0.664931 -0.650482 -0.634351 -0.601821 -0.572509 -0.565047 -0.544452 -0.533330 -0.531630 -0.507904 -0.486994 -0.458649 -0.441253 -0.436112 -0.425059 -0.422484 -0.407149 -0.399110 -0.397149 -0.389821 -0.381777 -0.379766 -0.366389 -0.356911 -0.352050 -0.344684 -0.337419 -0.336553 -0.327102 -0.324497 -0.318814 -0.313622 -0.307175 -0.304417 -0.299982 -0.293839 -0.284116 -0.280509 -0.272454 -0.264724 -0.256326 -0.252308 -0.191938 -0.170860 -0.152776 -0.023603 -0.011047 0.021714 0.061843 0.072907 0.084362 0.087292 0.093062 0.096638 0.100220 0.110773 0.114333 0.118847 0.119490 0.127483 0.131510 0.134863 0.141870 0.146057 0.148236 0.152499 0.158477 0.164039 0.168647 0.171356 0.172509 0.177378 0.188667 0.193466 0.193842 0.198047 0.202713 0.207811 0.216132 0.217803 0.220877 0.235485 0.237231 0.240306 0.249811 0.255515 0.260061 0.263079 0.274444 0.276224 0.279933 0.298326 0.305410 0.311542 0.318990 0.329064 0.332464 0.333312 0.343581 0.347675 0.352216 0.359305 0.365542 0.368417 0.373442 0.379266 0.388110 0.401930 0.405264 0.410384 0.413829 0.424100 0.424875 0.428456 0.441289 0.449375 0.461542 0.473004 0.478926 0.486258 0.492677 0.498481 0.506821 0.509255 0.521656 0.533095 0.547622 0.560774 0.569601 0.582147 0.593633 0.605108 0.613932 0.626690 0.641150 0.646535 0.671329 0.679639 0.706483 0.719407 0.742630 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13243 0.85926 0.94888 0.92471 1.13197 1.01117 1.25051 0.34624 0.24594 0.43001 1.13231 0.85945 0.94812 0.90084 1.09090 1.10978 1.25273 0.35943 0.31260 0.46654 1.15931 0.83097 0.82175 0.74334 1.05776 1.05096 0.92304 0.22263 0.19578 0.08217 1.17430 0.81380 0.71571 0.58576 0.87247 0.85228 0.87454 -0.07887 -0.03151 -0.02510 1.17431 0.81399 0.71507 0.64823 0.88442 0.87281 0.86495 0.07930 0.07603 0.02167 1.17441 0.81400 0.72608 0.62016 0.89456 0.86144 0.81147 0.14042 0.05065 0.04769 1.17456 0.81378 0.74269 0.65070 0.72625 0.88420 0.89400 0.08086 0.10547 0.14947 1.17430 0.81403 0.72424 0.65455 0.86825 0.92199 0.86710 0.07544 0.18319 0.16730 1.17428 0.81367 0.74298 0.43411 0.88877 0.89930 0.84199 -0.07815 0.06338 0.19414 1.17427 0.81416 0.71867 0.67162 0.91121 0.87678 0.87832 0.18205 0.10442 0.15127 1.17428 0.81419 0.72363 0.63603 0.88825 0.92264 0.85706 0.14058 0.19560 0.08570 1.17427 0.81408 0.72293 0.66418 0.86659 0.90327 0.90389 0.10806 0.20919 0.20557 1.17434 0.81418 0.73072 0.63649 0.89625 0.86697 0.86082 0.13514 0.16670 0.14476 1.17430 0.81423 0.72169 0.63866 0.87742 0.87762 0.89870 0.10441 0.12848 0.15325 1.17434 0.81382 0.75054 0.41893 0.89434 0.88780 0.81810 -0.06217 -0.13937 0.04908 1.17430 0.81383 0.75677 0.33166 0.95772 0.78165 0.84467 0.03474 0.05805 0.22685 1.17429 0.81429 0.73529 0.69229 0.83373 0.89679 0.94747 0.13315 0.17912 0.23723 1.17435 0.81405 0.74557 0.56665 0.89549 0.90286 0.82148 0.05807 0.18897 0.25678 1.17437 0.81397 0.76327 0.35301 0.77391 0.93421 0.84787 0.05888 0.02203 0.15479 1.17435 0.81409 0.74706 0.55392 0.92593 0.88102 0.81593 0.09628 0.12803 0.21346 0.51814 0.25960 0.51733 0.27629 0.52008 0.23724 0.51459 0.28924 0.51364 0.24713 0.51430 0.28500 0.51432 0.25963 0.51064 0.25973 0.51476 0.26671 0.51152 0.27242 0.51086 0.27191 0.51590 0.25982 0.51366 0.31136 0.51397 0.27955 0.51385 0.29256 0.51316 0.26009 0.51422 0.26358 0.50946 0.29977 0.51608 0.25086 0.51152 0.24532 0.47989 0.14909 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 38 39 40 41 O O N C C 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 H H -0.281113 -0.432697 -0.087713 0.246633 -0.150782 -0.140877 -0.221983 -0.450395 0.025541 -0.482782 -0.437961 -0.572024 -0.426380 -0.388744 0.394599 0.019754 -0.643655 -0.424266 0.103694 -0.350068 0.222265 0.206373 0.242682 0.196164 0.239228 0.200698 0.226059 0.229627 0.218527 0.216062 0.217233 0.224280 0.174975 0.206485 0.193594 0.226751 0.222200 0.190769 0.233061 0.243164 0.371021 0.00000 -1.46329855e+00 8.20522492e-01 -5.08239163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7193 2.0856 -1.2918 4.4555 -121.4668 -113.2237 -116.9152 3.7773 -1.3379 2.6815 -4.2649 3.9782 0.2867 3.7773 -1.3379 2.6815 -1.0175 -16.3680 17.5342 14.4082 4.9635 7.7595 7.6019 -3.1010 -5.9604 5.4499 -3381.4685 -1847.0251 -1030.4669 91.2623 -48.4559 -44.5424 105.4216 -54.2935 59.7456 -830.1533 -700.2335 -489.4461 50.1291 -36.4682 7.7842 0 -864.4471903 8.724E-9 3.813E-5 -3.1708527,2.9577086,0.2131442,2.8083076,-0.9946635,1.9936254 C01 [X(C17H21N1O2)] -1.4632985 0.8205225 -0.5082392 @ -0.000079278 0.000135838 0.000007977 0.000013637 -0.000011277 0.000022461 -0.000028254 0.000066607 -0.000040148 -0.000080694 -0.000111614 -0.000086811 0.000040779 0.000012535 -0.000008759 -0.000080145 0.000073896 0.000093471 0.000139580 0.000023464 0.000044037 -0.000024755 -0.000025914 0.000048881 0.000018176 0.000085172 0.000034023 -0.000015173 -0.000006821 0.000027375 -0.000022887 0.000004855 -0.000002247 0.000088131 0.000001504 -0.000026132 0.000049282 -0.000075955 -0.000029911 0.000000937 0.000007970 -0.000010034 -0.000042899 -0.000017527 -0.000011331 0.000004090 -0.000161891 -0.000043134 0.000057273 -0.000010579 0.000032156 0.000016259 0.000003771 0.000006163 -0.000024680 0.000021398 -0.000016264 -0.000001941 -0.000007216 -0.000015835 0.000011221 -0.000011950 0.000000460 0.000019954 -0.000019713 -0.000019442 -0.000015654 -0.000003744 0.000002355 -0.000004078 -0.000014414 0.000014437 -0.000000033 -0.000005635 0.000003198 0.000001857 -0.000002193 0.000000746 0.000004183 -0.000001851 -0.000006072 -0.000002103 -0.000004029 0.000001869 0.000005567 -0.000000222 0.000009931 -0.000004964 0.000002848 -0.000012520 -0.000030137 0.000003330 0.000000304 -0.000005357 0.000003579 -0.000005933 -0.000013559 0.000020088 0.000030411 -0.000005093 0.000008373 0.000012456 -0.000005626 0.000002213 0.000008387 -0.000000471 -0.000000432 -0.000003309 0.000002278 -0.000003925 -0.000015263 0.000007730 -0.000006809 -0.000018528 -0.000000200 0.000002413 -0.000009981 0.000000497 0.000004168 -0.000010214 0.000006549 0.000019687 -0.000009230 250.18739999999985 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000061114 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26856.inp" -scrdir="/scratch/" chk=000061114-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 000061114 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 16 16 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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| 0.000555 0.000155 0.049025 0.014557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.549987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.8330157281 242 564 242 73 73 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 41 41 41 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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018596 0.000000 5.074837 6.811704 0.000000 2.440159 4.843480 2.846261 0.000000 3.836478 6.088760 2.514014 1.550848 0.000000 4.782583 6.513026 1.499579 2.487939 1.566072 0.000000 1.541042 4.440419 4.390312 1.562829 2.667434 3.943073 0.000000 3.180950 5.518055 2.486681 1.573746 2.538544 2.985838 2.590022 0.000000 2.343756 3.749878 3.249433 1.522932 2.489350 2.791833 2.353597 2.552002 0.000000 4.196003 6.253673 3.916239 2.573387 1.542814 2.618589 3.022412 3.923305 3.122705 0.000000 2.492903 4.879227 5.284136 2.610291 3.029926 4.429277 1.543501 3.958982 3.120248 2.544872 0.000000 4.814956 5.808241 2.483069 3.063364 2.612134 1.560302 4.388212 3.803521 2.505816 3.149209 4.743900 0.000000 4.659375 6.815921 1.474698 2.589081 2.694740 2.523074 3.900006 1.546191 3.478351 4.236013 5.045744 3.669701 0.000000 3.854213 6.205950 5.037650 2.959903 2.528409 3.959732 2.570456 4.301066 3.719502 1.547641 1.549908 4.526942 4.962892 0.000000 3.667683 4.296629 3.155028 2.630322 2.961723 2.557557 3.682811 3.486173 1.399997 3.464552 4.178950 1.523455 3.928695 4.471989 0.000000 1.422080 2.475133 4.529749 2.377773 3.647000 4.179544 2.325511 3.241513 1.398743 4.044300 3.090314 3.814750 4.502369 4.189646 2.457277 0.000000 6.539500 8.139461 1.469345 4.301123 3.737585 2.484598 5.835134 3.819028 4.645861 5.005536 6.664528 3.310304 2.472455 6.239848 4.295213 5.941084 0.000000 4.198473 3.748551 4.406741 3.865610 4.353989 3.920598 4.641901 4.650652 2.397142 4.655401 5.044415 2.620898 5.190935 5.543696 1.422811 2.791137 5.405479 0.000000 2.520995 1.407020 5.495955 3.721380 4.864788 5.151136 3.677248 4.486486 2.444565 5.120085 4.203288 4.404547 5.651661 5.331203 2.890669 1.405127 6.805088 2.471837 0.000000 3.760778 2.444301 5.410159 4.280746 5.125959 5.016246 4.641049 5.045161 2.776310 5.359682 5.062405 3.905140 5.910433 5.913354 2.474173 2.406931 6.540209 1.417375 1.419098 0.000000 4.436106 6.967509 2.741183 2.182447 1.109662 2.174852 3.078121 2.662757 3.446411 2.144843 3.486677 3.541359 2.539450 2.777661 4.011025 4.505653 3.768449 5.419118 5.806655 6.165428 0.000000 5.779367 7.536221 2.150363 3.451645 2.174909 1.116056 4.799757 3.930602 3.842538 2.845278 5.070562 2.179724 3.204298 4.281182 3.482386 5.221296 2.529579 4.763061 6.169440 5.950655 2.455882 0.000000 2.110406 5.127173 4.812580 2.237121 3.261998 4.589394 1.102440 2.678827 3.295680 3.756736 2.210679 5.266237 3.997239 3.087401 4.647040 3.199335 6.203021 5.636519 4.526819 5.587438 3.320441 5.393616 0.000000 3.327363 5.962212 3.410328 2.209430 3.139838 3.886735 2.625503 1.108094 3.401462 4.394715 4.030308 4.836211 2.168661 4.430414 4.496922 3.815140 4.626119 5.631483 5.112872 5.875514 2.957280 4.719447 2.244462 0.000000 3.104382 4.966065 2.907735 2.198711 3.394594 3.578309 3.062286 1.103819 2.551121 4.709902 4.517859 4.031080 2.182330 5.106685 3.417549 2.975766 4.167783 4.326141 4.007452 4.555315 3.705175 4.614290 3.218388 1.783773 0.000000 5.295928 7.317597 4.256298 3.523840 2.180849 2.900713 4.061912 4.698353 4.110646 1.107683 3.511569 3.554690 4.703792 2.197144 4.233364 5.121761 5.083070 5.421485 6.155904 6.268251 2.439034 2.680474 4.683628 5.148955 5.557917 0.000000 4.156884 5.703053 4.228445 2.892207 2.194080 2.842944 3.330837 4.366150 2.864110 1.107113 2.750696 2.775014 4.774024 2.174707 2.926830 3.716544 5.322264 3.905167 4.553092 4.616997 3.077354 3.160896 4.267270 4.990161 4.950926 1.782754 0.000000 2.522764 4.225212 5.558330 2.986587 3.436109 4.592785 2.162082 4.458276 2.932925 2.776776 1.107044 4.534552 5.550865 2.171163 3.796436 2.737598 6.936956 4.413133 3.568889 4.330770 4.147049 5.266958 3.059056 4.730372 4.837691 3.764521 2.520740 0.000000 2.890930 5.229837 6.272065 3.538949 4.031632 5.488551 2.177208 4.704216 4.094660 3.514912 1.105261 5.847074 5.875339 2.204601 5.221350 3.805257 7.655907 5.994900 4.822163 5.836939 4.317845 6.102957 2.412482 4.553851 5.234807 4.369532 3.765967 1.778457 0.000000 5.327390 6.194511 3.426104 3.711167 3.002230 2.201262 4.834199 4.702499 3.151543 2.990383 4.838738 1.110866 4.602584 4.431024 2.162994 4.345613 4.104563 2.976434 4.835684 4.252655 3.937168 2.401224 5.780373 5.666364 5.020454 3.199283 2.389674 4.507327 5.929086 0.000000 5.660327 6.385836 2.581623 3.933013 3.535243 2.174464 5.343612 4.352615 3.320675 4.202729 5.819870 1.106754 3.956450 5.610654 2.179892 4.570131 2.977507 2.906390 4.991427 4.279178 4.332050 2.580680 6.167834 5.433376 4.429751 4.488606 3.852253 5.602870 6.918996 1.775647 0.000000 5.297265 7.261173 2.097501 3.513999 3.791403 3.444833 4.741376 2.177315 4.226917 5.334166 6.011627 4.422032 1.106851 6.036289 4.610230 5.125370 2.629105 5.727760 6.162728 6.391547 3.619907 4.078596 4.732759 2.622445 2.384009 5.795545 5.824315 6.500146 6.793359 5.432757 4.489089 0.000000 5.193925 7.632502 2.170960 3.048505 2.793523 2.903348 4.163095 2.200549 4.227435 4.228900 5.156183 4.313963 1.122102 4.833246 4.748572 5.243838 2.846084 6.092392 6.495146 6.830100 2.185911 3.283392 4.083475 2.379777 3.078593 4.520446 4.981618 5.825312 5.901313 5.094815 4.682103 1.780281 0.000000 4.634425 6.710284 5.999855 4.008084 3.494900 4.796558 3.516251 5.397575 4.571772 2.193776 2.179275 5.207552 6.030182 1.106376 5.186813 4.940683 7.137208 6.123944 5.928637 6.457625 3.751171 4.978257 4.028139 5.525608 6.172258 2.507952 2.538672 2.494326 2.515923 4.897598 6.295097 7.114558 5.871903 0.000000 4.320883 6.969514 5.145475 3.252728 2.750649 4.254765 2.857142 4.287452 4.353314 2.186531 2.198992 5.134854 4.835516 1.109836 5.200585 4.860195 6.272832 6.384463 6.117707 6.777840 2.539943 4.484894 2.987970 4.191254 5.224116 2.553150 3.093897 3.098443 2.554030 5.151735 6.163093 5.879100 4.475552 1.778118 0.000000 6.934288 8.434194 2.118645 4.866756 4.576320 3.429396 6.368826 4.064869 5.176017 5.948763 7.371418 4.126678 2.697874 7.093096 4.888650 6.356377 1.105495 5.878077 7.162099 6.915919 4.562573 3.618160 6.639893 4.802836 4.212520 6.111731 6.261599 7.663947 8.324722 5.022461 3.672441 2.375796 3.172520 8.046654 7.083019 0.000000 6.990991 8.277214 2.119217 4.817836 4.164960 2.675360 6.374807 4.588371 4.875229 5.224300 7.068962 3.041233 3.416817 6.606768 4.207024 6.203609 1.105331 5.155519 6.903401 6.417258 4.395485 2.558863 6.889419 5.501981 4.842731 5.228392 5.350933 7.190448 8.117945 3.695874 2.419361 3.621786 3.862723 7.410864 6.783963 1.784111 0.000000 7.120880 8.977055 2.175600 4.756240 3.930574 2.883050 6.211688 4.307464 5.349717 5.103379 6.930634 3.989470 2.851009 6.293480 5.103616 6.668269 1.120604 6.308234 7.643764 7.454835 3.685123 2.560046 6.481734 4.941363 4.861321 4.979688 5.588158 7.318119 7.877058 4.610312 3.795100 3.084875 2.773347 7.146722 6.174356 1.800014 1.796140 0.000000 5.292951 4.611540 4.857562 4.795860 5.061137 4.364123 5.674905 5.525451 3.401600 5.299280 5.992038 2.874392 5.848936 6.338020 2.187604 3.886870 5.616422 1.096421 3.452043 2.170241 6.118148 5.041520 6.677858 6.557841 5.207255 5.914491 4.479822 5.322255 6.966868 3.044371 2.833418 6.332051 6.750761 6.843138 7.198753 6.085724 5.155991 6.535696 0.000000 4.663735 2.641643 6.395391 5.372812 6.201415 6.024116 5.662498 6.093254 3.870997 6.363747 6.011309 4.803746 6.939739 6.897255 3.467633 3.394318 7.442963 2.190155 2.160074 1.094738 7.251054 6.917559 6.591153 6.910846 5.527877 7.241043 5.548410 5.197158 6.717280 5.060892 5.047396 7.356688 7.888369 7.361496 7.800217 7.770096 7.234349 8.395321 2.506902 0.000000 2.552729 0.990925 6.970298 4.731577 6.066344 6.697631 4.050402 5.362156 3.910298 6.233703 4.518721 6.203791 6.778736 5.964186 4.732406 2.519118 8.360995 4.440597 1.971490 3.262815 6.841277 7.729847 4.584017 5.628319 4.873742 7.328007 5.820077 4.007332 4.697277 6.619178 6.871905 7.236533 7.508623 6.482333 6.633910 8.651292 8.616112 9.131045 5.392436 3.604608 0.000000 C17H21NO2 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 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,14,10,11,18,20,8,13,12,15,5,6,19,7,9,16,4,3,2,1/CRV:5.3,6.3,10.3,13.3,15.3,16.3/rA:41OONCCCCCC3CCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s1s4;s4;s4;s5;s7;s6;s3s8;s10s11;s9s12;s1s9;s3;s15;s2s16;s18s19;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5195288 0.3306214 0.2703627 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= 13203 NPrTT= 66913 LenC2= 12331 LenP2D= 40857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.34D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.126114973862 -864.201178290863 -0.075063317001 -864.405619705116 -0.204441414253 -864.416337743280 -0.010718038164 -864.445524565710 -0.029186822430 -864.446929946448 -0.001405380738 -864.446991261590 -0.000061315142 -864.447004791328 -0.000013529738 -864.447327556235 -0.000322764907 -864.447331012582 -0.000003456347 -864.447330265735 0.000000746847 -864.447331504741 -0.000001239006 -864.447331535946 -0.000000031206 -864.447331538285 -0.000000002338 -864.447331538581 -0.000000000296 -864.447331538624 -0.000000000043 -864.447331538659 -0.000000000035 -864.447331539 17 8.600988635819e+02 -5.390739159051e+03 1.977359948203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.13D+02 8.82D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.10D+01 1.71D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.91D-01 7.67D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.19D-04 9.24D-04. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.75D-08 1.05D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.97D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.75D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.584 -4.482 183.814 5.588 16.661 153.734 368.668 -11.243 325.521 31.339 61.892 283.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6902.700S Sun Jun 4 08:40:15 2017 -18.78353 -18.78035 -13.98249 -9.95753 -9.95525 -9.94195 -9.93023 -9.91924 -9.91852 -9.91082 -9.90882 -9.90074 -9.90031 -9.89771 -9.89601 -9.89448 -9.89424 -9.89315 -9.89259 -9.89169 -0.96454 -0.94869 -0.84113 -0.77921 -0.75854 -0.71308 -0.70854 -0.68373 -0.66493 -0.65048 -0.63435 -0.60182 -0.57251 -0.56505 -0.54445 -0.53333 -0.53164 -0.50791 -0.48699 -0.45864 -0.44128 -0.43611 -0.42506 -0.42250 -0.40715 -0.39911 -0.39716 -0.38982 -0.38179 -0.37977 -0.36639 -0.35691 -0.35205 -0.34468 -0.33742 -0.33655 -0.32710 -0.32450 -0.31881 -0.31362 -0.30718 -0.30442 -0.29998 -0.29384 -0.28412 -0.28051 -0.27246 -0.26472 -0.25633 -0.25231 -0.19194 -0.17086 -0.15278 -0.02360 -0.01106 0.02170 0.06182 0.07290 0.08436 0.08728 0.09306 0.09664 0.10021 0.11078 0.11433 0.11885 0.11949 0.12747 0.13151 0.13486 0.14187 0.14606 0.14823 0.15248 0.15848 0.16402 0.16864 0.17136 0.17250 0.17738 0.18866 0.19346 0.19383 0.19804 0.20269 0.20780 0.21614 0.21780 0.22088 0.23548 0.23722 0.24030 0.24979 0.25549 0.26006 0.26307 0.27442 0.27620 0.27992 0.29833 0.30533 0.31157 0.31898 0.32906 0.33242 0.33329 0.34356 0.34766 0.35221 0.35926 0.36552 0.36840 0.37341 0.37926 0.38813 0.40190 0.40523 0.41036 0.41382 0.42409 0.42484 0.42844 0.44128 0.44934 0.46152 0.47298 0.47888 0.48620 0.49267 0.49847 0.50680 0.50925 0.52168 0.53308 0.54762 0.56071 0.56957 0.58215 0.59364 0.60510 0.61393 0.62666 0.64117 0.64651 0.67118 0.67966 0.70647 0.71939 0.74266 0.74716 0.75962 0.79115 0.81104 0.82930 0.83914 0.85390 0.85902 0.87961 0.89480 0.89769 0.92283 0.93804 0.95607 0.96525 0.97520 0.97973 0.99423 0.99906 1.01246 1.03646 1.03912 1.04530 1.05878 1.07090 1.08334 1.09599 1.10372 1.11145 1.12673 1.13762 1.14974 1.16217 1.17683 1.18062 1.18548 1.20113 1.21098 1.22995 1.25474 1.25666 1.27380 1.32074 1.34298 1.40883 1.42642 1.45838 1.47760 1.48664 1.57538 1.71725 1.75174 1.82476 22.32802 22.48446 22.55477 22.57494 22.59197 22.59846 22.60777 22.63467 22.65984 22.67882 22.68781 22.69669 22.70097 22.72463 22.73731 22.76366 22.84328 31.56711 41.53476 41.58232 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 38 39 40 41 O O N C C 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 H H -0.281065 -0.432691 -0.087551 0.245888 -0.150567 -0.140871 -0.221684 -0.450383 0.025864 -0.482901 -0.437690 -0.572210 -0.426496 -0.389058 0.394826 0.019570 -0.643810 -0.424360 0.103742 -0.350157 0.222223 0.206330 0.242587 0.196167 0.239252 0.200778 0.226162 0.229593 0.218500 0.216050 0.217261 0.224311 0.174997 0.206531 0.193721 0.226785 0.222235 0.190808 0.233068 0.243211 0.371030 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 19 20 O O N C C C C C C C C C C C C C C C C C -0.281065 -0.061661 -0.087551 0.245888 0.071656 0.065459 0.020903 -0.014964 0.025864 -0.055960 0.010404 -0.138898 -0.027188 0.011194 0.394826 0.019570 -0.003982 -0.191291 0.103742 -0.106945 0.00000 -1.43473475e+00 9.67268386e-01 -2.83384231e-01 2.10583807e+02 -4.48213731e+00 1.83814093e+02 5.58844721e+00 1.66608848e+01 1.53733998e+02 -11.5813 -0.0009 -0.0004 -0.0001 3.2851 18.8010 59.7177 81.8644 112.7078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7059 81.8300 112.7076 148.0816 167.3453 192.8352 206.8361 227.9473 247.9575 269.4777 294.0521 303.9601 304.8028 336.8422 349.8517 385.0232 391.6211 397.2747 433.3006 444.7444 452.1518 502.9012 507.0599 521.0476 547.0546 555.1264 575.7353 603.7530 608.3084 638.4202 698.1522 719.7207 735.9108 775.1586 797.1437 804.6379 814.7282 844.9980 868.0341 886.5345 898.9100 917.2468 926.7486 941.0434 962.6721 976.8721 997.4392 1013.0492 1028.8666 1048.3575 1075.4915 1077.5385 1086.3840 1104.3565 1115.7541 1121.0367 1139.6132 1142.1209 1145.4761 1151.8278 1168.3348 1174.4236 1182.4987 1189.1277 1214.9410 1221.5066 1233.2404 1247.8105 1255.8769 1270.9431 1294.4907 1310.6521 1317.3945 1319.8809 1325.3999 1332.9258 1338.0915 1339.1669 1346.5582 1352.0307 1359.0644 1370.7384 1411.0093 1431.3625 1438.9820 1453.1083 1456.6040 1463.9766 1467.5797 1468.4164 1474.6827 1479.5647 1494.7158 1502.6724 1618.7072 1644.5382 2818.0075 2846.3308 2891.9932 2960.2986 2969.3232 2970.5254 2982.5331 2986.2393 2994.6335 3009.8674 3013.7126 3023.5125 3036.5550 3043.6966 3050.6091 3060.6416 3067.5541 3073.6833 3126.6914 3163.3710 3563.3201 3.7273 4.0149 4.3855 2.7158 2.6801 2.1163 3.1784 1.3457 4.2527 2.6313 2.7714 2.5096 2.8723 3.5912 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