Gaussian 09 GINC-KIMIK2028 CBGUSER 000200978 EM64L-G09RevD.01 4-Nov-2017 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 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15450.inp" -scrdir="/scratch/" chk=000200978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200978 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 16 14 14 14 12 12 12 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 14 6 10 15 16 18 39 14 21 22 6 7 11 25 9 26 8 27 28 10 14 29 13 30 31 32 33 12 17 13 16 18 34 35 36 19 20 37 38 20 40 41 23 42 43 24 44 45 46 47 48 49 50 51 1.226 1.5079 1.5017 1.4949 1.4022 1.4262 0.9983 1.3973 1.4903 1.484 1.572 1.5353 1.513 1.1232 1.56 1.1231 1.5355 1.1067 1.1098 1.5414 1.5274 1.1215 1.4832 1.111 1.1084 1.1117 1.1127 1.4057 1.3868 1.4387 1.4232 1.3816 1.1019 1.104 1.0995 1.4129 1.4233 1.0855 1.0721 1.386 1.0823 1.0904 1.5281 1.1109 1.1193 1.529 1.1138 1.1147 1.0984 1.0946 1.0958 1.0984 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 6 6 10 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 27 7 7 7 10 10 14 6 6 6 13 13 30 2 2 2 8 8 32 5 5 12 11 11 13 9 9 12 1 1 4 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 4 4 4 23 23 42 4 4 4 24 24 44 21 21 21 46 46 47 22 22 22 49 49 50 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 15 15 18 39 39 21 22 22 7 11 25 11 25 25 5 9 26 9 26 26 8 27 28 27 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 32 33 32 33 33 12 17 17 13 16 16 12 18 18 4 8 8 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.1038 112.0538 108.6066 108.8598 126.3088 124.8199 118.8941 124.22 116.7782 110.0766 112.5574 106.5408 112.8424 108.2695 106.1922 109.608 110.8029 110.7883 111.8783 106.7117 106.9533 109.6584 110.6847 110.8007 110.5194 109.9392 105.1674 109.7111 109.7168 108.0161 108.9366 108.6065 111.8275 111.5346 108.5113 110.3615 109.3084 111.0801 105.8474 108.9689 107.8725 113.3429 109.7419 109.8874 106.9559 115.0836 128.0822 116.7691 128.2304 122.9717 108.7864 118.0148 135.0011 106.9826 119.2144 122.1813 118.5978 108.9334 108.9505 115.0172 106.4174 108.5188 108.6627 106.4839 133.8388 119.6772 120.4861 120.9606 118.5528 108.8847 120.8166 130.2986 116.7876 121.3085 121.9038 123.3039 117.6087 119.0874 111.4719 109.1697 108.4386 110.7808 109.6658 107.1904 111.9416 108.782 109.6455 110.0544 110.1574 106.0808 111.0232 112.3612 110.8127 107.3359 107.2913 107.7938 111.8195 111.8716 110.9965 107.0141 107.1771 107.7133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D152 D153 D154 D155 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 39 39 16 16 39 39 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 3 3 12 12 11 11 37 37 16 16 40 40 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 26 5 9 26 8 32 33 8 32 33 34 35 36 34 35 36 12 19 12 19 13 38 13 38 1 8 1 8 23 42 43 23 42 43 24 44 45 24 44 45 2 9 26 2 9 26 2 9 26 8 27 28 8 27 28 8 27 28 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 10 14 29 10 14 29 10 14 29 2 32 33 2 32 33 2 32 33 1 4 1 4 1 4 12 18 12 18 12 18 13 16 13 16 20 37 20 37 9 18 9 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 59.1591 -176.8883 -58.3413 -179.1484 -55.1958 63.3512 -61.6547 179.2589 61.0363 174.662 55.5756 -62.647 178.3149 62.612 -59.637 -58.5716 -174.2745 63.4765 -0.5133 179.5693 -179.3273 0.7553 0.4072 -179.5634 179.243 -0.7275 -1.5541 179.3504 -177.6518 3.2527 102.7505 -134.54 -18.0696 -80.8635 41.846 158.3165 84.2456 -153.919 -38.3209 -91.9276 29.9078 145.5059 -56.2939 -179.615 63.7283 70.5309 -52.7902 -169.4469 -173.4697 63.2092 -53.4475 56.6119 178.803 -64.9274 -70.0532 52.1379 168.4075 172.7071 -65.1018 51.1678 28.8316 -154.2256 154.164 -28.8932 -87.3768 89.566 -72.4516 167.0855 51.5272 50.1918 -70.2711 174.1706 166.7024 46.2395 -69.3188 -59.2426 -178.8852 58.9815 178.4678 58.8252 -63.3081 62.8126 -56.8299 -178.9633 61.0752 178.989 -63.6678 -178.806 -60.8923 56.4509 -56.782 61.1317 178.4749 36.97 -143.9627 -83.1453 95.922 156.8023 -24.1304 -25.1973 155.3202 94.797 -84.6855 -148.7696 31.7479 -3.2988 178.0819 179.3961 0.7768 -177.2949 2.4359 -0.3961 179.3346 1.4135 -178.9691 -179.8099 -0.1926 179.291 -0.7775 0.4366 -179.632 179.3951 -0.6381 -0.1272 179.8396 -179.73 0.2092 0.3611 -179.6997 0.0264 179.9286 -179.7108 0.1914 -0.0049 -179.9058 -179.9437 0.1554 -59.6185 60.5989 -178.7453 178.6003 -61.1823 59.4735 60.4809 -179.3017 -58.646 -63.1953 56.8278 177.1747 175.7022 -64.2747 56.0722 59.0795 179.1026 -60.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17450 LenP2D= 54602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.74D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00373 0.00382 0.00464 0.00497 0.00536 0.00593 0.00635 0.00757 0.00844 0.00946 0.01245 0.01348 0.01487 0.01502 0.01618 0.01748 0.01854 0.01952 0.01958 0.02041 0.02057 0.02094 0.02150 0.02497 0.02584 0.02769 0.03493 0.03727 0.03995 0.04124 0.04150 0.04334 0.04517 0.04714 0.04822 0.04954 0.05162 0.05314 0.05391 0.05438 0.05508 0.05543 0.05594 0.05608 0.05684 0.06033 0.06236 0.06764 0.07037 0.07286 0.07961 0.08155 0.08947 0.08997 0.09187 0.09381 0.09529 0.09789 0.09969 0.12600 0.12996 0.14261 0.14558 0.15434 0.15675 0.15764 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16038 0.16056 0.16114 0.16473 0.18458 0.19834 0.20267 0.21921 0.22038 0.22156 0.22875 0.23474 0.23683 0.24202 0.24595 0.24816 0.24961 0.25987 0.26521 0.26913 0.27748 0.28349 0.28902 0.29538 0.29896 0.30240 0.30649 0.31110 0.31153 0.31366 0.31618 0.31768 0.32048 0.32232 0.32400 0.32438 0.32495 0.32518 0.32531 0.32652 0.32850 0.32949 0.33167 0.33282 0.33474 0.33535 0.33630 0.33853 0.33911 0.33948 0.34124 0.34141 0.34217 0.34441 0.34480 0.34823 0.35363 0.35782 0.36391 0.37075 0.37523 0.40057 0.40716 0.41554 0.43122 0.43357 0.46313 0.46668 0.47443 0.47985 0.48830 0.81412 RFO step: Lambda=-2.95528274D-07. 1 2 3 0.00153251 0.00000241 0.00000000 0.00000072 0.00000021 0.00000021 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 D152 D153 D154 D155 2.41216 2.81843 2.80043 2.79005 2.65082 2.67842 1.92194 2.63207 2.80474 2.80047 2.97718 2.92158 2.90011 2.10192 2.94983 2.12481 2.91836 2.08907 2.08925 2.93275 2.90121 2.08511 2.84999 2.09763 2.08633 2.09189 2.11968 2.66803 2.66407 2.71616 2.69330 2.62967 2.08776 2.08351 2.11680 2.67428 2.70564 2.07147 2.05764 2.67105 2.07026 2.07214 2.91711 2.09131 2.08425 2.92023 2.09187 2.08405 2.08475 2.09018 2.08959 2.08707 2.08821 2.08951 1.94483 2.00241 1.94232 1.90902 2.19447 2.17970 2.06113 2.18136 2.04069 1.92167 1.94300 1.84572 1.99260 1.87680 1.87628 1.90955 1.96875 1.91276 1.94580 1.85789 1.86517 1.92734 1.93478 1.92517 1.92684 1.89516 1.85286 1.89764 1.93589 1.89307 1.91197 1.87797 1.94576 1.92613 1.85758 1.93758 1.91850 1.97057 1.84851 1.93936 1.88544 1.95589 1.92243 1.88734 1.87236 2.02495 2.22759 2.03006 2.22444 2.15175 1.90696 2.05823 2.36682 1.85772 2.10995 2.10958 2.06339 1.89934 1.93063 1.98393 1.87218 1.87998 1.89394 1.84990 2.33209 2.10119 2.10778 2.10715 2.06824 1.90118 2.10194 2.28006 2.03426 2.14043 2.10850 2.14127 2.07016 2.07175 1.96293 1.88686 1.87672 1.93136 1.91079 1.89315 1.97774 1.87397 1.91849 1.91376 1.91999 1.85538 1.91863 1.94660 1.92757 1.89511 1.88986 1.88469 1.93532 1.93787 1.92767 1.88728 1.88595 1.88803 1.03829 -3.06835 -0.99267 -3.01784 -0.84129 1.23439 -1.07415 3.09842 1.03952 2.94991 0.83929 -1.21960 -3.07167 1.15896 -0.97677 -0.84334 -2.89589 1.25157 0.00015 -3.13822 -3.14082 0.00400 0.00138 3.14078 -3.14083 -0.00143 -0.01826 -3.13524 3.12164 0.00467 1.59249 -2.55312 -0.51239 -1.54755 0.59002 2.63075 1.60139 -2.56590 -0.55474 -1.54187 0.57403 2.58518 -0.98926 3.10409 1.07621 1.23875 -0.95109 -2.97897 -3.01182 1.08153 -0.94635 0.97960 3.12075 -1.11530 -1.22067 0.92048 2.96762 2.98251 -1.15952 0.88762 0.48583 -2.69405 2.67489 -0.50499 -1.52801 1.57530 -1.21020 2.99198 0.98829 0.94641 -1.13460 -3.13829 2.96984 0.88883 -1.11486 -0.98287 -3.08630 1.05446 -3.12865 1.05110 -1.09132 1.12998 -0.97345 -3.11587 1.02492 3.11363 -1.12853 -3.14012 -1.05141 0.98961 -1.02206 1.06665 3.10767 0.59897 -2.56723 -1.49594 1.62104 2.71058 -0.45562 -0.49557 2.68193 1.54806 -1.55763 -2.67537 0.50213 -0.03247 3.11914 -3.14024 0.01137 -3.10639 0.02867 -0.00318 3.13188 0.03748 -3.13030 -3.11299 0.00242 3.13158 -0.01271 -0.00158 3.13731 3.10622 -0.03288 -0.00230 -3.14140 -3.14008 0.00208 0.00510 -3.13593 -0.00381 3.13539 -3.13901 0.00019 0.00280 -3.13640 -3.13935 0.00464 -1.08890 1.01412 3.11000 3.08202 -1.09815 0.99774 0.99626 3.09927 -1.08802 -1.11642 0.98215 3.07658 3.07340 -1.11121 0.98323 1.03889 3.13746 -1.05129 0.00020 0.00001 0.00009 0.00005 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00007 -0.00002 0.00000 0.00006 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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-0.00022 0.00000 0.00013 -0.00001 0.00006 0.00005 0.00028 -0.00009 -0.00056 -0.00002 0.00020 0.00020 0.00001 0.00007 -0.00007 -0.00013 0.00005 0.00008 0.00024 -0.00020 -0.00005 -0.00011 -0.00012 0.00025 0.00016 0.00000 -0.00044 0.00022 0.00010 0.00000 -0.00004 -0.00002 0.00006 0.00005 0.00000 -0.00005 -0.00005 -0.00010 0.00016 -0.00005 0.00012 -0.00007 -0.00004 0.00006 -0.00002 0.00014 0.00002 -0.00014 -0.00008 -0.00007 0.00013 0.00012 -0.00001 0.00002 -0.00007 -0.00001 -0.00006 -0.00021 0.00015 -0.00035 0.00031 0.00017 -0.00007 0.00001 -0.00012 -0.00023 0.00020 0.00011 0.00005 0.00026 0.00030 0.00035 -0.00112 -0.00108 -0.00103 -0.00006 -0.00014 0.00000 0.00126 0.00118 0.00133 0.00178 0.00141 0.00173 0.00048 0.00012 0.00043 0.00135 0.00102 -0.00001 -0.00034 -0.00195 -0.00084 -0.00061 0.00051 -0.00001 -0.00081 -0.00215 -0.00295 -0.00209 -0.00208 -0.00200 -0.00011 -0.00011 -0.00003 0.00227 0.00225 0.00218 0.00014 0.00013 0.00006 -0.00048 -0.00050 -0.00093 -0.00053 -0.00055 -0.00098 -0.00064 -0.00067 -0.00109 -0.00008 -0.00024 0.00029 0.00013 -0.00003 0.00050 0.00001 -0.00015 0.00038 0.00032 0.00044 0.00031 0.00043 0.00048 0.00060 0.00013 0.00027 0.00014 0.00008 0.00021 0.00009 0.00046 0.00060 0.00048 0.00053 0.00060 0.00094 0.00081 0.00088 0.00122 0.00037 0.00044 0.00078 -0.00033 -0.00028 0.00006 -0.00056 -0.00052 -0.00017 -0.00060 -0.00055 -0.00021 0.00069 0.00149 0.00074 0.00154 0.00049 0.00129 0.00053 0.00096 0.00039 0.00082 0.00048 0.00092 0.00021 0.00006 0.00009 -0.00005 -0.00010 -0.00001 0.00002 0.00011 -0.00068 -0.00100 -0.00055 -0.00087 -0.00018 0.00010 -0.00030 -0.00002 0.00130 0.00004 0.00170 0.00044 0.00025 0.00034 -0.00012 -0.00003 -0.00005 0.00019 -0.00014 0.00010 0.00010 -0.00014 0.00001 -0.00023 0.00118 0.00153 0.00131 0.00112 0.00147 0.00125 0.00105 0.00140 0.00119 -0.00025 -0.00007 -0.00023 -0.00027 -0.00009 -0.00025 -0.00015 0.00003 -0.00013 2.41243 2.81841 2.80094 2.79034 2.65077 2.67828 1.92203 2.63208 2.80479 2.80037 2.97710 2.92153 2.90020 2.10184 2.94969 2.12492 2.91855 2.08900 2.08925 2.93247 2.90119 2.08502 2.85004 2.09761 2.08634 2.09182 2.11983 2.66801 2.66408 2.71597 2.69325 2.62990 2.08770 2.08350 2.11707 2.67420 2.70569 2.07153 2.05769 2.67115 2.07031 2.07214 2.91724 2.09137 2.08419 2.92027 2.09192 2.08396 2.08474 2.09024 2.08958 2.08708 2.08823 2.08954 1.94450 2.00194 1.94183 1.90908 2.19448 2.17963 2.06075 2.18159 2.04084 1.92179 1.94275 1.84569 1.99264 1.87690 1.87631 1.90945 1.96879 1.91234 1.94587 1.85806 1.86541 1.92736 1.93455 1.92519 1.92683 1.89484 1.85339 1.89771 1.93565 1.89314 1.91200 1.87825 1.94558 1.92591 1.85758 1.93771 1.91849 1.97063 1.84856 1.93964 1.88534 1.95533 1.92240 1.88754 1.87256 2.02496 2.22766 2.02999 2.22430 2.15180 1.90704 2.05848 2.36662 1.85767 2.10983 2.10946 2.06364 1.89950 1.93064 1.98349 1.87240 1.88008 1.89394 1.84986 2.33207 2.10125 2.10782 2.10715 2.06819 1.90113 2.10184 2.28022 2.03421 2.14055 2.10842 2.14123 2.07022 2.07173 1.96307 1.88687 1.87658 1.93128 1.91072 1.89328 1.97786 1.87396 1.91851 1.91369 1.91997 1.85532 1.91842 1.94676 1.92722 1.89542 1.89003 1.88462 1.93533 1.93776 1.92744 1.88748 1.88606 1.88808 1.03855 -3.06805 -0.99232 -3.01895 -0.84237 1.23336 -1.07421 3.09828 1.03953 2.95117 0.84048 -1.21828 -3.06990 1.16038 -0.97504 -0.84286 -2.89577 1.25200 0.00150 -3.13720 -3.14083 0.00366 -0.00057 3.13994 -3.14144 -0.00093 -0.01827 -3.13605 3.11949 0.00171 1.59041 -2.55520 -0.51439 -1.54767 0.58991 2.63072 1.60365 -2.56365 -0.55256 -1.54173 0.57415 2.58524 -0.98974 3.10358 1.07528 1.23822 -0.95164 -2.97995 -3.01246 1.08086 -0.94744 0.97952 3.12051 -1.11501 -1.22054 0.92045 2.96812 2.98252 -1.15967 0.88800 0.48615 -2.69360 2.67520 -0.50456 -1.52753 1.57590 -1.21007 2.99224 0.98843 0.94649 -1.13439 -3.13820 2.97030 0.88943 -1.11438 -0.98234 -3.08570 1.05540 -3.12784 1.05198 -1.09010 1.13035 -0.97302 -3.11510 1.02460 3.11335 -1.12847 -3.14068 -1.05193 0.98944 -1.02265 1.06610 3.10747 0.59966 -2.56574 -1.49520 1.62258 2.71107 -0.45434 -0.49504 2.68289 1.54845 -1.55680 -2.67488 0.50305 -0.03227 3.11921 -3.14015 0.01133 -3.10649 0.02866 -0.00316 3.13199 0.03680 -3.13129 -3.11354 0.00155 3.13140 -0.01261 -0.00188 3.13729 3.10752 -0.03284 -0.00060 -3.14096 -3.13983 0.00242 0.00498 -3.13595 -0.00386 3.13558 -3.13915 0.00029 0.00289 -3.13654 -3.13934 0.00441 -1.08772 1.01564 3.11132 3.08314 -1.09669 0.99899 0.99731 3.10068 -1.08684 -1.11667 0.98208 3.07635 3.07314 -1.11130 0.98297 1.03874 3.13749 -1.05142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000020 0.009379 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.528477e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 14 6 10 15 16 18 39 14 21 22 6 7 11 25 9 26 8 27 28 10 14 29 13 30 31 32 33 12 17 13 16 18 34 35 36 19 20 37 38 20 40 41 23 42 43 24 44 45 46 47 48 49 50 51 1.2765 1.4914 1.4819 1.4764 1.4028 1.4174 1.017 1.3928 1.4842 1.4819 1.5755 1.546 1.5347 1.1123 1.561 1.1244 1.5443 1.1055 1.1056 1.5519 1.5353 1.1034 1.5082 1.11 1.104 1.107 1.1217 1.4119 1.4098 1.4373 1.4252 1.3916 1.1048 1.1025 1.1202 1.4152 1.4318 1.0962 1.0889 1.4135 1.0955 1.0965 1.5437 1.1067 1.1029 1.5453 1.107 1.1028 1.1032 1.1061 1.1058 1.1044 1.105 1.1057 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 6 6 10 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 27 7 7 7 10 10 14 6 6 6 13 13 30 2 2 2 8 8 32 5 5 12 11 11 13 9 9 12 1 1 4 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 4 4 4 23 23 42 4 4 4 24 24 44 21 21 21 46 46 47 22 22 22 49 49 50 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 15 15 18 39 39 21 22 22 7 11 25 11 25 25 5 9 26 9 26 26 8 27 28 27 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 32 33 32 33 33 12 17 17 13 16 16 12 18 18 4 8 8 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.4307 114.7298 111.2867 109.3786 125.734 124.8874 118.0941 124.9827 116.9231 110.1035 111.326 105.7517 114.1677 107.5325 107.5032 109.4091 112.8008 109.593 111.4861 106.4494 106.8661 110.4283 110.8546 110.304 110.4 108.5846 106.161 108.7269 110.9183 108.465 109.548 107.5997 111.4841 110.3589 106.4315 111.0154 109.9222 112.9052 105.912 111.1173 108.0275 112.0643 110.1469 108.1364 107.2784 116.0211 127.6316 116.314 127.4509 123.2862 109.2608 117.9281 135.6088 106.4393 120.8911 120.8699 118.2237 108.8242 110.617 113.671 107.2683 107.7147 108.5146 105.9915 133.6189 120.3894 120.7668 120.7308 118.5014 108.9296 120.4325 130.6378 116.5543 122.6376 120.8081 122.6856 118.6115 118.7028 112.4673 108.1091 107.528 110.6587 109.4802 108.4696 113.3161 107.3705 109.9216 109.6503 110.007 106.3054 109.9292 111.5321 110.4414 108.582 108.2809 107.9847 110.8859 111.032 110.4475 108.1334 108.0571 108.176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D151 D152 D153 D154 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 39 39 16 16 39 39 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 3 3 12 12 11 11 37 37 16 16 40 40 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 26 5 9 26 8 32 33 8 32 33 34 35 36 34 35 36 12 19 12 19 13 38 13 38 1 8 1 8 23 42 43 23 42 43 24 44 45 24 44 45 2 9 26 2 9 26 2 9 26 8 27 28 8 27 28 8 27 28 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 10 14 29 10 14 29 10 14 29 2 32 33 2 32 33 2 32 33 1 4 1 4 1 4 12 18 12 18 12 18 13 16 13 16 20 37 20 37 9 18 9 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 59.4895 -175.8037 -56.8759 -172.9093 -48.2025 70.7253 -61.5445 177.5263 59.5602 169.0172 48.0879 -69.8781 -175.994 66.4037 -55.9647 -48.3198 -165.9221 71.7095 0.0086 -179.8069 -179.9555 0.2289 0.0791 179.9533 -179.9564 -0.0822 -1.0465 -179.636 178.8571 0.2675 91.2431 -146.283 -29.3578 -88.6682 33.8056 150.7308 91.7527 -147.0153 -31.7844 -88.3427 32.8893 148.1201 -56.6805 177.851 61.6621 70.9751 -54.4934 -170.6823 -172.5643 61.9672 -54.2217 56.1267 178.8057 -63.9018 -69.9395 52.7395 170.032 170.8854 -66.4356 50.857 27.8362 -154.3576 153.26 -28.9337 -87.5483 90.258 -69.3394 171.4278 56.6248 54.2251 -65.0077 -179.8107 170.159 50.9262 -63.8767 -56.3141 -176.832 60.4164 -179.2586 60.2235 -62.5281 64.7431 -55.7748 -178.5264 58.7237 178.398 -64.6602 -179.9157 -60.2415 56.7003 -58.5595 61.1148 178.0566 34.3185 -147.0916 -85.7113 92.8786 155.3047 -26.1054 -28.3941 153.663 88.6974 -89.2455 -153.2871 28.77 -1.8606 178.7137 -179.9226 0.6517 -177.9829 1.6427 -0.1821 179.4434 2.1475 -179.3528 -178.3611 0.1387 179.4264 -0.7284 -0.0906 179.7546 177.9733 -1.8838 -0.1317 -179.9889 -179.9135 0.119 0.2921 -179.6755 -0.2182 179.6445 -179.852 0.0107 0.1603 -179.7023 -179.8715 0.2659 -62.3894 58.1045 178.19 176.5866 -62.9195 57.1661 57.0815 177.5754 -62.3391 -63.9664 56.2731 176.2753 176.0931 -63.6674 56.3348 59.5239 179.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 298.2334999999998 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0.00123 0.00049 0.00078 -0.00078 -0.00003 -0.00032 0.00040 0.00360 0.00032 0.00002 0.00004 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00045 0.00013 0.00021 0.00028 0.00002 0.00015 -0.00003 0.00020 0.00000 0.00375 -0.00015 -0.00004 0.00028 -0.00019 -0.00742 -0.00016 0.00379 -0.00210 0.00012 0.00097 0.00143 -0.00203 0.00026 0.00100 0.00090 0.00024 0.00234 0.00302 -0.01512 0.02634 -0.00392 0.00022 0.00242 -0.00192 0.00363 0.00054 -0.00131 0.00317 -0.00831 0.01805 -0.02591 -0.00855 -0.00413 0.00887 0.00700 -0.00970 0.01058 0.04371 0.00007 -0.01971 -0.00946 0.02430 -0.01262 0.13054 0.07664 -0.02776 -0.02580 0.04454 0.05868 0.01114 -0.03840 -0.00714 0.04878 0.04113 0.01942 0.04124 -0.02721 -0.01967 0.01378 -0.00049 -0.00445 -0.00098 0.00108 0.01470 -0.06911 -0.05193 -0.00317 -0.00352 0.00367 -0.03401 0.00136 -0.02994 0.04852 -0.30722 -0.11700 -0.06701 -0.03231 -0.52003 -0.20036 -0.12369 0.07970 0.16791 0.28355 0.23976 -0.48169 0.00301 0.41141 0.00818 0.15598 0.28505 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-0.52353 0.26586 -0.04130 0.10148 0.16451 -0.63850 -0.12157 -0.33402 0.15196 0.08859 1.58430 -0.89303 -0.72434 -0.67851 -0.56220 0.47382 0.25460 -0.00808 -0.13159 -0.41475 -0.17032 -0.10603 0.20705 -0.24441 -0.14896 -0.07305 0.34903 0.36949 -0.16087 0.24365 -0.15988 0.39789 0.11219 -0.01820 -0.00795 0.03954 0.02147 -0.02839 -0.02073 0.15231 0.00267 -0.29107 -0.00697 -0.02545 -0.06245 0.00151 0.06576 -0.03297 -0.01916 0.01334 0.02603 -0.08723 -0.00558 -0.07958 0.03044 -0.01045 0.02207 -0.00061 -0.03029 0.00021 -0.00030 0.01148 -0.00128 0.00026 -0.00385 -0.02608 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.9811 0.6170 3.6101 4.1639 -129.5951 -134.0724 -144.6514 -8.2987 -2.5221 0.7866 6.5112 2.0339 -8.5451 -8.2987 -2.5221 0.7866 129.5076 11.8315 -11.3468 32.7140 44.3455 93.9117 42.5565 5.6735 3.5374 19.1618 -7141.7879 -2475.5611 -1030.3137 22.6544 206.6964 108.2253 -42.3089 -11.7207 -36.2186 -1672.2676 -1473.4249 -594.1941 20.7157 35.6919 11.0360 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 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311971 0.1511445 0.1312034 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= 290 290 290 290 290 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17402 LenP2D= 54322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.16D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1015.97556848150 -1015.99911771581 -0.023549234311 -1016.29901967197 -0.299901956165 -1016.08547229653 0.213547375442 -1016.42180991411 -0.336337617576 -1016.44163803484 -0.019828120734 -1016.44463730646 -0.002999271616 -1016.44484772165 -0.000210415197 -1016.44485579145 -0.000008069794 -1016.44492007616 -0.000064284714 -1016.44492648137 -0.000006405206 -1016.44492453756 0.000001943809 -1016.44492711102 -0.000002573456 -1016.44492717225 -0.000000061235 -1016.44492717579 -0.000000003543 -1016.44492717598 -0.000000000191 -1016.44492717601 -0.000000000025 -1016.44492717605 -0.000000000042 -1016.44492718 18 1.011832832511e+03 -6.684785260010e+03 2.496695024050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 7.79432413e-01 2.42732723e-01 1.42030793e+00 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 8 7 7 7 6 6 6 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 1 1 1 1 1 1 -0.025855376 -0.032144886 -0.056338864 -0.007184186 -0.015114181 -0.004166882 -0.014415172 -0.012547790 -0.010873621 -0.001721365 0.005922332 0.007323530 -0.000188759 -0.005396758 -0.011291313 0.002273072 0.001943530 0.002734880 -0.001366789 -0.001916252 -0.008174129 -0.001291006 0.008606040 0.004606184 0.000447928 -0.014600463 -0.003907444 0.009426886 0.007445482 0.008776740 0.008015521 -0.012948610 0.003869005 0.008859875 0.000313696 0.007042956 -0.004383690 0.011716197 0.000296652 0.015417272 0.029073339 0.046725907 0.008663952 0.015622835 0.007611243 0.000944562 -0.002851364 -0.000384415 -0.002326271 0.009375309 -0.000280268 -0.001766231 0.014208247 0.000179913 0.015091780 -0.008440731 0.009231625 -0.014039295 0.009656737 -0.008638989 0.003495389 0.001082459 -0.010318119 0.000992582 -0.008059244 0.002641218 -0.003054142 -0.004913662 -0.000162967 0.003355045 0.005279258 -0.000040480 -0.003629320 -0.002020165 0.005135003 -0.001509739 0.000333223 0.001548523 0.000046165 -0.000145842 0.000759132 0.000287082 0.000629881 0.003244485 -0.004664976 -0.010194036 -0.005200269 -0.003252482 -0.000774656 -0.000933606 0.000422513 0.000565264 -0.005229553 0.002244614 -0.000432134 -0.001633359 0.000749839 -0.002400593 -0.003709906 -0.002664959 0.000423275 0.000663256 -0.002765427 -0.001709828 0.001810675 -0.003643689 -0.007746614 -0.007139414 -0.005460931 0.002490290 -0.003670847 0.008258874 -0.007206115 0.005077833 0.012556179 0.007582662 0.009415570 0.003779488 0.007989797 0.003424360 -0.000451092 0.004517139 0.000049731 0.001828473 -0.001445957 0.001024544 0.005090871 0.001136242 0.009474690 0.002227725 -0.001243583 -0.004421447 -0.004869520 0.003580553 -0.001925132 0.001824650 -0.003097089 -0.002247226 0.001343922 0.002500087 0.007038892 -0.006537683 0.001937233 -0.000892229 0.002973746 -0.001946219 -0.002155097 -0.005727862 0.002395359 -0.001755591 0.002151958 0.002970306 0.005784617 0.056338864 0.009390767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.45596359051 -1016.45595804809 0.000005542423 -1016.45630446587 -0.000346417784 -1016.45630293980 0.000001526075 -1016.45630681587 -0.000003876070 -1016.45631066843 -0.000003852556 -1016.45631166001 -0.000000991585 -1016.45631167554 -0.000000015533 -1016.45631167618 -0.000000000640 -1016.45631167622 -0.000000000036 -1016.45631167626 -0.000000000036 -1016.45631168 11 1.011268957790e+03 -6.655351355239e+03 2.482298523088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13250 0.85920 0.96924 0.86280 1.25353 1.06796 1.05899 0.40159 0.38030 0.30051 1.15938 0.83087 0.82666 0.77402 0.92974 1.12067 0.96356 0.09691 0.28627 0.09311 1.15913 0.83117 0.82531 0.72608 1.04125 0.96929 1.10527 0.25529 0.12710 0.36923 1.15923 0.83103 0.82112 0.70722 0.95584 1.10607 1.00582 0.08138 0.32101 0.14030 1.17430 0.81397 0.71669 0.63558 0.87696 0.85256 0.89642 0.08812 0.03022 0.13724 1.17442 0.81405 0.72572 0.61083 0.85911 0.89389 0.81176 0.00975 0.15125 0.01170 1.17426 0.81412 0.71790 0.67857 0.85827 0.93401 0.87522 0.07661 0.29180 0.12828 1.17426 0.81395 0.72134 0.61219 0.86145 0.89150 0.89423 0.03708 0.08455 0.04237 1.17423 0.81412 0.71712 0.70564 0.86215 0.90209 0.92123 0.12018 0.18782 0.22428 1.17435 0.81407 0.72951 0.66589 0.80079 0.89140 0.93121 0.07409 0.13092 0.24251 1.17436 0.81374 0.75497 0.39919 0.86578 0.91765 0.80786 -0.05479 -0.14301 0.01210 1.17423 0.81368 0.74402 0.52418 0.89681 0.90737 0.85249 0.10912 0.01473 0.16095 1.17426 0.81390 0.74652 0.35338 0.87850 0.90255 0.84687 -0.05566 -0.14087 0.08080 1.17455 0.81393 0.78329 0.30561 0.90506 0.76355 0.80526 0.08295 0.14120 0.05515 1.17428 0.81430 0.73353 0.69832 0.95004 0.85521 0.87429 0.23000 0.15728 0.16598 1.17431 0.81391 0.75881 0.30915 0.82519 0.94498 0.83056 0.06307 -0.09752 0.14636 1.17433 0.81403 0.74329 0.58084 0.88531 0.91148 0.83162 0.21949 0.06719 0.26735 1.17433 0.81418 0.74604 0.54502 0.92040 0.80373 0.87561 0.20756 0.13412 0.23898 1.17433 0.81417 0.74394 0.54372 0.88359 0.90564 0.84075 0.16965 0.08306 0.21639 1.17441 0.81415 0.75220 0.52185 0.86048 0.92879 0.81036 0.05121 0.13304 0.16508 1.17432 0.81427 0.73450 0.62284 0.75385 0.91217 0.96586 0.05074 0.13161 0.18952 1.17432 0.81427 0.73410 0.63878 0.93498 0.88035 0.81692 0.18066 0.09659 0.11863 1.17426 0.81437 0.72694 0.67638 0.90110 0.89709 0.90659 0.18580 0.18568 0.19792 1.17426 0.81435 0.72663 0.68048 0.91979 0.86180 0.92399 0.20933 0.11962 0.22210 0.51270 0.26418 0.51344 0.28537 0.51594 0.26341 0.51006 0.23986 0.51674 0.21789 0.51045 0.27116 0.51479 0.25525 0.51786 0.27578 0.50893 0.28626 0.51369 0.26960 0.51497 0.24304 0.50913 0.30190 0.51761 0.25515 0.51575 0.22047 0.49534 0.20487 0.51521 0.25976 0.51681 0.26986 0.51667 0.28232 0.50866 0.23187 0.51538 0.26767 0.51688 0.24223 0.50884 0.23978 0.51106 0.28655 0.50926 0.27589 0.51020 0.25231 0.51011 0.27485 0.50889 0.27357 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 42 43 44 45 46 47 48 49 50 51 O N N N C C C 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 H H H H H H -0.286631 -0.081193 -0.409136 -0.129004 -0.222053 -0.062485 -0.549053 -0.132918 -0.628861 -0.454723 0.452154 -0.197585 0.399763 0.169434 -0.653222 0.231183 -0.494927 -0.459977 -0.375230 -0.211561 -0.349672 -0.389600 -0.666145 -0.652353 0.223127 0.201197 0.220651 0.250083 0.265372 0.218392 0.229965 0.206363 0.204813 0.216705 0.241995 0.188972 0.227236 0.263781 0.299790 0.225021 0.213326 0.201007 0.259466 0.216945 0.240885 0.251384 0.202394 0.214856 0.237489 0.215046 0.217536 0.00000 7.79652324e-01 3.03248597e-01 1.60947159e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9817 0.7708 4.0909 4.6105 -128.8754 -134.9621 -144.8076 -8.9220 -3.4888 0.5860 7.3396 1.2529 -8.5926 -8.9220 -3.4888 0.5860 128.9986 16.4803 -4.2795 32.3503 47.3741 103.2859 40.5721 5.1814 3.1076 16.9916 -7312.0806 -2433.8631 -1079.0568 8.9635 213.6682 104.6839 -32.5883 -9.2513 -27.7520 -1700.6029 -1529.5826 -593.9678 24.0225 34.9545 2.6111 0 -1016.4563117 6.944E-9 4.381E-5 5.4568353,0.9315305,-6.3883658,-6.6332824,-2.5938196,0.4356726 C01 [X(C20H27N3O1)] 0.7796523 0.3032486 1.6094716 @ -0.000092062 -0.000094812 -0.000157481 0.000100810 0.000063051 -0.000005169 -0.000067889 -0.000051393 0.000038737 0.000026005 0.000067288 -0.000032740 -0.000039306 -0.000021492 -0.000018777 0.000072806 0.000013543 -0.000010712 0.000011603 0.000011130 -0.000097504 0.000033003 -0.000062285 0.000044079 -0.000009552 -0.000047396 0.000029029 -0.000154713 0.000095982 -0.000020150 0.000019224 -0.000016898 0.000003538 0.000051363 -0.000023804 0.000041703 -0.000147200 0.000071865 -0.000038623 0.000081253 0.000071406 0.000205506 -0.000008762 0.000002649 0.000123059 -0.000009363 0.000033337 -0.000022582 0.000024568 -0.000018877 0.000015400 0.000102981 0.000017330 -0.000005307 0.000045314 -0.000055895 0.000033721 -0.000023309 0.000018206 -0.000033975 0.000002218 0.000018996 -0.000062050 -0.000009811 -0.000053086 -0.000013550 -0.000009940 -0.000053754 0.000018729 0.000015592 0.000050189 -0.000036914 0.000006202 -0.000010309 0.000017192 -0.000037126 -0.000036052 0.000007590 0.000035594 -0.000002562 0.000033598 -0.000005985 -0.000022866 0.000038496 -0.000011968 0.000005588 -0.000022910 0.000002354 0.000001930 0.000017678 -0.000003516 0.000001586 0.000008261 0.000018244 0.000011827 -0.000005345 0.000021134 -0.000035888 -0.000016087 -0.000009353 -0.000004121 -0.000019930 -0.000004641 0.000007048 -0.000000072 -0.000016435 -0.000042789 -0.000033334 -0.000000379 -0.000000105 -0.000005562 0.000008464 0.000003417 0.000015363 0.000007909 0.000001610 0.000018147 -0.000002558 0.000011218 -0.000005879 0.000008248 -0.000005485 0.000004318 -0.000003775 0.000010188 0.000004957 0.000014409 -0.000008567 -0.000007092 -0.000006678 0.000012222 0.000007291 -0.000020317 0.000021265 -0.000006788 0.000007603 0.000017957 -0.000016562 -0.000023989 0.000017048 -0.000001426 0.000008513 0.000031047 -0.000018402 0.000002756 -0.000006205 -0.000004932 -0.000002209 -0.000007314 -0.000006139 -0.000007337 -0.000006968 -0.000000396 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200978 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7289.inp" -scrdir="/scratch/" chk=000200978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200978 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 16 14 14 14 12 12 12 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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 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| 0.000202 0.000060 0.033810 0.012173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.137411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.3275894323 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C20H27N3O 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 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311971 0.1511445 0.1312034 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= 19701 NPrTT= 99375 LenC2= 17402 LenP2D= 54322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.16D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 288 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1015.99463562687 -1015.97137799447 0.023257632399 -1016.27762961723 -0.306251622759 -1016.21701812661 0.060611490616 -1016.42805078434 -0.211032657726 -1016.45250452531 -0.024453740973 -1016.45553870744 -0.003034182130 -1016.45609506767 -0.000556360228 -1016.45611146921 -0.000016401544 -1016.45629198940 -0.000180520189 -1016.45629679242 -0.000004803025 -1016.45629459059 0.000002201829 -1016.45629951455 -0.000004923954 -1016.45629997135 -0.000000456801 -1016.45629998200 -0.000000010647 -1016.45629998257 -0.000000000572 -1016.45629998256 0.000000000005 -1016.45629998257 -0.000000000002 -1016.45629998 18 1.011269029446e+03 -6.655351626555e+03 2.482298707695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 780000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.93D+02 1.03D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.34D+01 2.21D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.74D-01 3.98D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.01D-04 8.37D-04. 86 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.49D-08 9.03D-06. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.80D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.71D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 705 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.574 6.618 242.954 26.789 -3.022 183.043 428.520 24.622 453.447 92.694 -21.814 361.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10131.100S Sat Nov 4 14:29:37 2017 -18.71270 -14.03417 -14.01982 -13.98148 -9.97982 -9.93686 -9.92714 -9.92489 -9.92347 -9.92327 -9.91446 -9.90467 -9.90079 -9.89765 -9.89736 -9.89685 -9.89675 -9.89280 -9.89072 -9.88908 -9.88500 -9.88237 -9.88229 -9.88068 -0.92658 -0.88517 -0.84057 -0.83720 -0.76319 -0.72813 -0.72339 -0.69583 -0.68598 -0.66692 -0.66121 -0.64948 -0.62125 -0.61242 -0.58012 -0.57593 -0.57043 -0.54407 -0.53450 -0.52914 -0.50574 -0.47615 -0.47159 -0.45445 -0.45056 -0.43454 -0.42639 -0.41713 -0.41499 -0.40873 -0.40074 -0.39419 -0.38836 -0.38333 -0.37296 -0.37051 -0.36581 -0.35995 -0.35872 -0.34962 -0.34258 -0.33787 -0.33594 -0.33390 -0.33233 -0.32830 -0.32332 -0.32074 -0.31694 -0.30932 -0.30649 -0.29864 -0.29601 -0.28634 -0.27671 -0.27075 -0.26585 -0.25772 -0.22555 -0.19285 -0.19127 -0.18418 -0.16733 -0.15468 -0.03363 -0.01142 -0.00233 0.03240 0.05580 0.07075 0.07489 0.08474 0.08897 0.09829 0.10242 0.10712 0.10833 0.11026 0.11258 0.12135 0.12218 0.12521 0.13220 0.13876 0.14012 0.14627 0.14941 0.15410 0.15861 0.15997 0.16244 0.16486 0.16687 0.17108 0.17209 0.17547 0.17750 0.18045 0.18397 0.18710 0.19342 0.19612 0.20405 0.20519 0.21072 0.21590 0.22148 0.22859 0.22900 0.23258 0.23761 0.24561 0.24775 0.24907 0.25375 0.25643 0.26822 0.27259 0.27895 0.28131 0.28595 0.29257 0.29620 0.30161 0.30826 0.31861 0.32348 0.32438 0.33069 0.33425 0.34068 0.35171 0.35483 0.36532 0.36721 0.37272 0.37398 0.37944 0.38300 0.38781 0.39380 0.39721 0.40348 0.40364 0.41295 0.41427 0.42136 0.42633 0.43039 0.43628 0.44318 0.44604 0.44868 0.45405 0.46138 0.46974 0.47729 0.49785 0.50555 0.51087 0.51809 0.53100 0.53353 0.53604 0.55053 0.55332 0.56031 0.56256 0.57374 0.58699 0.59517 0.59865 0.60732 0.62061 0.62736 0.64985 0.66494 0.67187 0.69136 0.71130 0.71358 0.72739 0.74633 0.75864 0.78574 0.80055 0.80914 0.82556 0.83667 0.84472 0.85218 0.85616 0.88040 0.89027 0.90752 0.91694 0.93104 0.93869 0.94702 0.95818 0.96399 0.97290 0.97696 0.98361 1.00048 1.01274 1.02529 1.03174 1.04564 1.05440 1.06514 1.07372 1.08154 1.08570 1.08839 1.09783 1.10552 1.12120 1.13084 1.14382 1.15123 1.15597 1.16170 1.18045 1.18658 1.19556 1.21049 1.21391 1.23098 1.24960 1.26098 1.28291 1.28986 1.30516 1.32737 1.35756 1.37483 1.43179 1.43738 1.47300 1.48722 1.50993 1.56309 1.59772 1.61944 1.76517 22.33400 22.47387 22.51296 22.53591 22.53779 22.56733 22.59083 22.60500 22.62511 22.63031 22.64425 22.65207 22.66466 22.68449 22.69952 22.71698 22.72804 22.74732 22.78790 22.83936 31.50321 31.53622 31.57247 41.59997 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 42 43 44 45 46 47 48 49 50 51 O N N N C C C 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 H H H H H H -0.286697 -0.081239 -0.409050 -0.129045 -0.221976 -0.062387 -0.548949 -0.132975 -0.628868 -0.454950 0.452021 -0.197621 0.399632 0.169610 -0.653161 0.231057 -0.494795 -0.459925 -0.375097 -0.211534 -0.349510 -0.389717 -0.666168 -0.652336 0.223098 0.201190 0.220593 0.250082 0.265372 0.218376 0.229972 0.206407 0.204875 0.216679 0.241997 0.188959 0.227218 0.263797 0.299778 0.225010 0.213328 0.200974 0.259417 0.216969 0.240896 0.251365 0.202393 0.214860 0.237483 0.215048 0.217543 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 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.286697 -0.081239 -0.109272 -0.129045 0.001122 0.138803 -0.078274 0.132396 -0.180519 -0.043668 0.452021 -0.197621 0.399632 0.169610 -0.005525 0.231057 -0.267576 -0.196128 -0.150087 0.001794 0.110881 0.068147 0.002449 0.017737 0.00000 -7.66909293e-01 4.23988643e-01 -1.58828881e+00 2.68573749e+02 6.61835696e+00 2.42953576e+02 2.67892414e+01 -3.02164124e+00 1.83043420e+02 -7.9949 -7.2667 0.0003 0.0005 0.0007 8.6083 23.1885 27.2507 41.3393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1493 27.1439 41.3328 54.0551 70.1417 72.5695 80.9690 119.1798 129.4952 156.1761 193.0586 209.9362 212.8991 215.5172 226.6146 234.1344 237.2829 293.7999 298.7611 318.7696 322.9778 360.3939 371.4589 388.3004 414.2563 417.1488 454.5433 472.5990 485.3499 490.3627 499.1287 511.2828 527.9708 555.8233 575.3591 596.4084 608.1353 615.1277 676.3051 680.6173 717.2409 725.0847 752.5590 768.1525 774.3596 781.0795 788.5067 800.5197 817.9074 841.9088 864.4011 882.1734 906.4635 910.0683 931.9144 943.6898 950.5610 959.5953 980.6399 1020.6095 1031.4255 1038.8705 1040.3673 1050.3116 1070.9401 1077.9395 1080.1805 1092.9139 1096.6021 1101.2513 1109.6036 1121.3426 1130.4966 1152.8012 1170.3446 1174.0190 1194.9764 1207.6960 1210.8679 1222.7112 1234.7642 1236.4511 1253.8610 1263.0456 1270.9058 1286.2245 1293.1097 1306.3368 1312.6948 1319.5664 1326.9438 1336.5272 1341.8657 1353.5436 1356.5375 1360.4178 1370.4353 1381.4620 1388.0549 1405.6458 1416.3392 1417.8385 1433.5107 1451.7420 1452.4872 1461.9057 1466.5549 1468.8253 1470.5993 1476.9786 1478.1014 1481.9279 1482.9415 1495.4518 1497.1489 1500.8710 1570.5435 1571.9387 1616.7151 1625.1609 2809.4876 2840.4754 2857.0768 2945.3529 2968.8825 2981.2655 2982.1682 2996.6465 3002.3795 3005.5123 3010.1872 3027.9588 3038.8182 3047.2362 3059.9651 3063.4795 3064.9552 3081.7302 3082.0769 3083.5832 3090.4970 3099.8592 3116.9581 3132.8177 3152.2772 3216.1616 3615.7232 3.8673 4.2663 3.9123 2.7937 3.6495 3.5045 3.7929 4.2356 2.7599 2.8857 3.4444 3.3576 1.5721 1.4224 3.6332 1.2779 1.6861 2.8002 3.7744 2.9219 2.7475 2.9050 2.7637 2.7701 2.3532 2.3791 4.1576 3.3128 1.4681 2.8903 4.0625 3.3465 2.9780 3.8346 3.6172 4.1339 3.0507 3.9438 4.8267 5.4390 5.0512 4.7109 1.5323 1.4657 1.7382 1.2114 2.3709 2.7404 2.8911 2.4855 2.4850 1.4888 2.4245 1.9362 2.1522 2.4315 1.3168 2.7643 2.5770 2.6168 2.1486 2.2362 2.0679 2.3313 2.0596 2.0902 1.8643 1.7788 1.7674 2.8596 1.3887 2.2708 2.0516 1.6538 1.2684 1.2961 1.7336 1.8221 2.7862 1.6806 1.5010 1.5943 1.3491 1.6354 1.6965 2.1039 1.4103 1.6101 1.6642 1.3055 1.5929 1.3806 1.4013 1.3489 1.2907 1.7588 1.4352 1.2192 1.2101 2.7221 2.4782 3.3948 1.1742 4.2818 1.1443 1.1283 1.0463 1.0425 1.0985 1.0675 1.0532 1.0621 1.0847 1.0905 1.1037 2.9337 6.9203 6.3052 7.7100 7.7415 1.0807 1.0667 1.0602 1.0814 1.0695 1.0359 1.0353 1.0646 1.0642 1.0618 1.0868 1.0728 1.0863 1.0912 1.0996 1.0973 1.0988 1.0990 1.0984 1.0991 1.1017 1.1018 1.0854 1.0912 1.0982 1.0981 1.0808 0.0012 0.0019 0.0039 0.0048 0.0106 0.0109 0.0147 0.0354 0.0273 0.0415 0.0756 0.0872 0.0420 0.0389 0.1099 0.0413 0.0559 0.1424 0.1985 0.1749 0.1689 0.2223 0.2247 0.2461 0.2379 0.2439 0.5061 0.4359 0.2038 0.4095 0.5963 0.5154 0.4891 0.6980 0.7055 0.8664 0.6647 0.8792 1.3007 1.4845 1.5310 1.4593 0.5113 0.5096 0.6141 0.4354 0.8685 1.0347 1.1395 1.0380 1.0940 0.6826 1.1737 0.9448 1.1013 1.2758 0.7010 1.4997 1.4601 1.6060 1.3467 1.4219 1.3187 1.5153 1.3917 1.4310 1.2816 1.2518 1.2522 2.0433 1.0074 1.6823 1.5449 1.2949 1.0236 1.0526 1.4585 1.5658 2.4069 1.4804 1.3483 1.4360 1.2497 1.5372 1.6145 2.0508 1.3894 1.6189 1.6896 1.3393 1.6525 1.4530 1.4867 1.4560 1.3993 1.9178 1.5881 1.3709 1.3737 3.1688 2.9290 4.0208 1.4217 5.3168 1.4224 1.4207 1.3258 1.3252 1.3997 1.3721 1.3557 1.3743 1.4054 1.4369 1.4576 3.8936 10.0572 9.1795 11.8733 12.0466 5.0259 5.0709 5.0989 5.5274 5.5541 5.4244 5.4248 5.6328 5.6522 5.6509 5.8023 5.7949 5.9102 5.9700 6.0660 6.0673 6.0817 6.1494 6.1476 6.1577 6.1998 6.2381 6.2129 6.3097 6.4298 6.6921 8.3247 1.2743 0.8026 0.7993 0.3959 1.1120 0.6657 0.2920 0.4907 6.4709 1.2598 3.5093 8.4809 1.0196 0.3103 1.6779 0.3237 1.4101 0.9558 1.8165 1.7187 5.7705 3.8979 5.4143 0.2771 1.9919 5.0798 2.4334 18.5765 59.2376 22.3301 5.1070 2.7474 4.7016 5.8439 7.3273 2.2491 1.3599 1.8881 6.5781 0.6297 2.7795 0.8306 73.3226 3.9324 49.0423 4.1292 2.0177 6.6408 12.6320 7.7794 2.5186 0.2698 2.5242 7.4551 3.0231 9.4929 3.0428 5.5835 7.1892 3.3581 66.3300 7.4906 7.1922 4.5441 10.9845 4.3189 6.0195 33.4316 16.8411 7.1236 3.9028 9.4729 51.6914 7.8831 3.6200 2.3966 4.3145 16.1865 21.3596 16.1798 5.5268 19.0685 6.6751 38.0080 10.9895 4.0942 0.7433 41.4562 3.8306 16.7870 18.7010 14.9393 3.9559 14.6068 7.9473 10.2775 6.4213 17.7018 23.3831 9.2144 111.3045 18.3960 6.4843 25.4031 31.4293 10.6894 2.1751 16.8949 18.5114 4.9349 9.7608 24.4498 8.3670 10.3908 14.7093 1.8657 3.0944 213.0122 10.4404 5.8981 72.5186 45.4669 205.1967 22.5651 55.4993 28.1045 19.6211 33.7789 41.9922 32.3301 22.0612 33.5628 13.4134 38.1589 16.9788 13.5002 14.4390 32.2344 55.8107 29.2740 47.3878 31.5143 4.4479 24.6546 34.0482 2.3419 59.3230 8 7 7 7 6 6 6 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 1 1 1 1 1 1 -0.02 0.13 0.08 0.03 0.06 -0.04 -0.05 -0.02 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