Gaussian 09 GINC-KIMIK2027 CBGUSER 000198498 EM64L-G09RevD.01 3-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 308.24819999999977 0 1 AuxInfo=1/0/N:22,19,25,23,24,18,17,14,20,21,13,11,7,9,8,6,12,15,5,10,4,16,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.3,25.1/rA:51O1NNCCCCCCC3CC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s5;s2s7;s2;s4;s9;s10s11;s10;s12;s3;s1s3;s13;s14s17;s16;s15;s15;s19;s20;s21;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21525.inp" -scrdir="/scratch/" chk=000198498.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 000198498 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 12 12 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 15.9949146 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 16 4 8 9 5 15 16 6 10 26 6 7 27 28 29 8 30 31 32 33 11 34 35 12 13 12 36 37 14 17 38 18 39 20 21 19 18 40 41 22 42 43 23 44 24 45 46 47 48 25 49 25 50 51 1.2191 1.5063 1.4992 1.4948 1.4985 1.4483 1.4139 1.5463 1.519 1.1272 1.541 1.5408 1.1289 1.1092 1.1046 1.5377 1.1044 1.1096 1.1117 1.1115 1.5371 1.111 1.1107 1.4077 1.4034 1.502 1.1067 1.1139 1.4036 1.3962 1.0901 1.3958 1.0881 1.4053 1.4048 1.5155 1.3982 1.0877 1.088 1.523 1.111 1.1109 1.3967 1.0887 1.3969 1.089 1.0947 1.099 1.0989 1.3989 1.0897 1.3988 1.0899 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 15 2 2 2 6 6 10 3 3 3 6 6 7 4 4 4 5 5 28 5 5 5 8 8 30 2 2 2 7 7 32 2 2 2 11 11 34 4 4 12 9 9 9 12 12 36 10 10 11 10 10 17 12 12 18 3 3 20 1 1 3 13 13 18 14 14 17 16 16 16 22 22 42 15 15 23 15 15 24 19 19 19 46 46 47 20 20 25 21 21 25 23 23 24 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 15 16 16 6 10 26 10 26 26 6 7 27 7 27 27 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 12 13 13 12 36 37 36 37 37 11 14 14 17 38 38 18 39 39 20 21 21 3 19 19 18 40 40 17 41 41 22 42 43 42 43 43 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 24 51 51 110.43 111.3607 111.8567 118.7694 119.5483 121.6806 106.6771 111.7977 111.1636 111.7625 108.831 106.6294 110.9641 111.0307 106.3457 110.0889 109.163 109.1497 109.498 109.0158 110.6069 110.7693 110.3163 106.5959 110.0634 110.5819 110.1928 110.1287 109.1468 106.662 108.8786 108.1333 113.1995 109.2387 110.335 106.9603 107.2993 113.4655 108.8848 110.3436 109.7267 107.092 121.7395 119.0753 119.1274 111.6948 109.7535 109.2465 111.2812 108.3468 106.3462 120.6969 119.8769 119.4218 120.7588 119.8543 119.3869 120.4245 119.8544 119.7211 119.56 119.7824 120.6532 118.8963 124.8095 116.2942 119.934 119.9623 120.1037 119.8687 120.0272 120.1039 110.9689 109.9191 109.8451 110.206 110.214 105.5505 119.2952 120.2039 120.5001 119.2864 120.2576 120.4548 111.4326 111.3381 111.3528 108.1639 108.1511 106.1822 120.3691 119.7108 119.92 120.3813 119.6806 119.9379 120.013 119.9959 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 15 15 15 16 16 16 5 5 16 16 5 5 15 15 2 2 2 10 10 10 26 26 26 2 2 6 6 26 26 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 4 4 13 13 4 4 12 12 9 9 36 36 37 37 10 10 11 11 10 10 38 38 12 12 39 39 3 3 21 21 3 3 20 20 1 1 1 3 3 3 13 13 40 40 16 16 16 42 42 42 43 43 43 15 15 44 44 15 15 45 45 20 20 49 49 21 21 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 10 26 6 10 26 7 32 33 7 32 33 11 34 35 11 34 35 6 7 27 6 7 27 20 21 20 21 1 19 1 19 5 28 29 5 28 29 5 28 29 12 13 12 13 12 13 4 28 29 4 28 29 4 28 29 8 30 31 8 30 31 8 30 31 2 32 33 2 32 33 2 32 33 12 36 37 12 36 37 12 36 37 11 14 11 14 17 38 17 38 10 14 10 14 10 14 18 39 18 39 18 40 18 40 17 41 17 41 23 44 23 44 24 45 24 45 22 42 43 22 42 43 14 41 14 41 46 47 48 46 47 48 46 47 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51 65.4372 -172.1067 -53.072 -169.6545 -47.1984 71.8362 -63.9125 177.5049 59.1899 171.4623 52.8796 -65.4354 68.1968 -53.9539 -173.106 -167.6976 70.1517 -49.0003 -63.335 59.4432 178.0642 116.1969 -121.025 -2.4039 -92.0316 88.7346 88.447 -90.7869 0.4962 -179.5662 -179.986 -0.0484 -61.6605 59.6665 176.5608 175.8613 -62.8117 54.0825 58.3636 179.6906 -63.4151 13.8827 -168.908 133.3845 -49.4062 -107.8026 69.4067 -178.7841 60.9536 -56.8309 57.8949 -62.3674 179.8481 -61.8985 177.8391 60.0547 -178.6869 59.4097 -58.2644 -55.4048 -177.3082 65.0177 64.3967 -57.5067 -175.1808 57.6087 175.4951 -67.1927 179.7808 -62.3328 54.9794 -63.4425 54.4438 171.756 -54.104 -178.0151 65.7456 69.9716 -53.9394 -170.1788 -172.2564 63.8326 -52.4067 -2.4224 178.34 -179.6303 1.1321 -178.3367 1.6384 -1.0536 178.9215 22.8483 -157.9107 145.8949 -34.8641 -97.5293 81.7116 -0.4964 179.5039 -179.7437 0.2566 0.3265 -179.7762 -179.6487 0.2486 -0.24 179.9397 179.7597 -0.0605 -179.681 0.6541 -0.4539 179.8812 179.7361 -0.6632 0.5108 -179.8885 -0.7257 -122.8871 121.3954 179.3409 57.1795 -58.538 0.3271 -179.8528 -179.57 0.2501 179.7665 58.9098 -59.383 -58.2393 -179.096 62.6112 57.8605 -62.9962 178.711 0.1862 -179.7055 179.8501 -0.0416 -0.3007 179.5799 -179.9006 -0.0199 0.0196 -179.8393 179.9111 0.0522 0.0384 179.8973 -179.842 0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20503 NPrTT= 103888 LenC2= 17711 LenP2D= 54913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.41D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00444 0.00473 0.00491 0.00516 0.00593 0.00743 0.00862 0.00995 0.01252 0.01335 0.01467 0.01518 0.01612 0.01838 0.01995 0.02056 0.02076 0.02082 0.02085 0.02094 0.02101 0.02108 0.02117 0.02118 0.02119 0.02123 0.02124 0.02126 0.02134 0.02781 0.03321 0.03660 0.03920 0.04109 0.04251 0.04374 0.04422 0.04770 0.04953 0.05077 0.05357 0.05484 0.05526 0.05626 0.05633 0.05672 0.05882 0.06087 0.06267 0.07628 0.07772 0.07885 0.08143 0.08690 0.08916 0.09075 0.09196 0.09403 0.11010 0.11501 0.12978 0.14311 0.14939 0.15727 0.15923 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16012 0.16091 0.16490 0.18129 0.19407 0.19866 0.20956 0.21868 0.21972 0.21988 0.22002 0.22624 0.23102 0.23909 0.24166 0.25010 0.25200 0.25769 0.26187 0.26731 0.27432 0.27838 0.28420 0.28790 0.29218 0.30056 0.30255 0.30550 0.30989 0.31148 0.31247 0.31758 0.32061 0.32129 0.32274 0.32422 0.32481 0.32521 0.32533 0.32548 0.32682 0.32937 0.32966 0.33212 0.33270 0.33798 0.33969 0.34278 0.34817 0.34837 0.34880 0.34964 0.34984 0.35000 0.35028 0.35067 0.35245 0.37742 0.38084 0.39953 0.41075 0.41558 0.41734 0.42043 0.44465 0.45203 0.45385 0.45745 0.45867 0.45958 0.46186 0.49177 0.79549 RFO step: Lambda=-1.46397759D-08. 1 2 0.00021586 0.00000003 0.00000006 0.00000005 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 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 2.40042 2.81097 2.79625 2.79457 2.82744 2.73767 2.65599 2.93568 2.89866 2.12981 2.92336 2.91745 2.09316 2.08923 2.08765 2.91485 2.09174 2.08961 2.08973 2.12078 2.90541 2.11664 2.08926 2.68803 2.68132 2.87512 2.09212 2.09302 2.67942 2.66468 2.07169 2.66466 2.07388 2.67799 2.67825 2.90155 2.67285 2.07065 2.07076 2.90791 2.09294 2.09319 2.66936 2.07060 2.67001 2.06980 2.08844 2.08434 2.08474 2.67327 2.07048 2.67256 2.07039 2.07025 1.94144 1.97230 1.98643 2.08185 2.06985 2.13143 1.89072 1.95945 1.91171 1.96467 1.86597 1.86859 1.96177 1.96729 1.81329 1.92553 1.88938 1.90101 1.92325 1.88536 1.92400 1.93602 1.89987 1.89524 1.91548 1.91955 1.92529 1.91476 1.89654 1.89191 1.93109 1.89113 1.94580 1.91402 1.90781 1.87288 1.89821 1.95840 1.88924 1.91922 1.92357 1.87498 2.12334 2.08455 2.07458 1.93298 1.92691 1.89002 1.92042 1.91822 1.87413 2.09996 2.08366 2.09934 2.11851 2.08763 2.07701 2.11779 2.07461 2.09074 2.09678 2.10085 2.08555 2.11715 2.13048 2.03555 2.08891 2.09454 2.09972 2.08256 2.09949 2.10105 1.95793 1.90447 1.90201 1.93039 1.92765 1.83727 2.09882 2.07858 2.10578 2.09756 2.08201 2.10360 1.92524 1.93586 1.93701 1.89894 1.89778 1.86748 2.09680 2.09033 2.09605 2.09787 2.08938 2.09593 2.08976 2.09672 2.09670 1.09032 -3.01248 -0.93910 -2.93329 -0.75291 1.32048 -1.08679 3.09752 1.04031 2.94430 0.84543 -1.21178 1.17243 -0.95476 -3.02078 -2.87439 1.28161 -0.78441 -1.19842 0.99093 3.04612 1.93149 -2.16234 -0.10715 -1.62555 1.51508 1.52815 -1.61441 0.00388 -3.13779 3.13345 -0.00822 -1.02854 1.08895 -3.12592 3.07736 -1.08834 0.97997 1.03028 -3.13541 -1.06710 0.15868 -3.02424 2.29778 -0.88514 -1.93989 1.16037 -3.09787 1.09830 -0.98598 0.97337 -1.11365 3.08525 -1.10524 3.09093 1.00665 3.13227 1.02420 -1.06178 -0.94205 -3.05012 1.14708 1.12948 -0.97859 -3.06458 0.99248 3.07762 -1.15679 3.10344 -1.09460 0.95418 -1.11413 0.97101 3.01978 -0.94318 -3.07467 1.16130 1.20767 -0.92382 -2.97104 -3.01167 1.14002 -0.90719 0.00786 3.12683 -3.09263 0.02634 -3.12759 0.00400 -0.02617 3.10542 0.38373 -2.73504 2.51901 -0.59976 -1.70390 1.46051 -0.00718 -3.13864 3.11180 -0.01966 0.00619 3.14126 -3.12546 0.00961 -0.01295 -3.13960 3.11842 -0.00824 -3.14155 -0.00087 0.00101 -3.14150 -3.13921 0.00801 0.00142 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0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00004 0.00001 0.00005 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00016 0.00017 0.00016 0.00007 0.00005 0.00004 -0.00006 -0.00008 -0.00009 -0.00002 0.00000 -0.00002 0.00008 0.00010 0.00009 0.00016 0.00021 0.00020 0.00011 0.00017 0.00016 -0.00030 -0.00024 -0.00025 -0.00019 -0.00008 -0.00002 -0.00013 -0.00007 -0.00004 -0.00005 0.00001 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 0.00005 -0.00021 -0.00013 -0.00015 -0.00008 -0.00022 -0.00015 0.00006 0.00009 -0.00002 0.00001 0.00003 -0.00007 0.00006 0.00009 -0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00005 0.00000 -0.00006 -0.00002 -0.00007 -0.00006 -0.00002 -0.00002 -0.00011 -0.00007 -0.00007 -0.00004 0.00000 0.00000 -0.00011 -0.00008 -0.00016 -0.00013 -0.00011 -0.00018 -0.00012 -0.00009 -0.00016 0.00005 -0.00003 -0.00002 -0.00011 0.00000 -0.00002 0.00007 0.00006 0.00011 0.00020 0.00015 0.00024 0.00023 0.00032 0.00008 0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00025 -0.00028 -0.00030 -0.00032 -0.00035 -0.00036 -0.00003 0.00000 -0.00002 0.00000 -0.00025 -0.00024 -0.00028 -0.00025 -0.00024 -0.00028 -0.00016 -0.00015 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.40046 2.81099 2.79623 2.79456 2.82739 2.73758 2.65598 2.93565 2.89858 2.12987 2.92339 2.91750 2.09317 2.08921 2.08766 2.91484 2.09173 2.08961 2.08972 2.12083 2.90544 2.11666 2.08926 2.68804 2.68130 2.87515 2.09211 2.09301 2.67941 2.66466 2.07169 2.66464 2.07389 2.67801 2.67827 2.90162 2.67285 2.07064 2.07075 2.90791 2.09293 2.09319 2.66933 2.07061 2.66998 2.06981 2.08844 2.08431 2.08472 2.67326 2.07047 2.67254 2.07038 2.07025 1.94144 1.97235 1.98649 2.08188 2.06982 2.13142 1.89078 1.95947 1.91173 1.96464 1.86594 1.86857 1.96178 1.96732 1.81331 1.92555 1.88933 1.90098 1.92319 1.88537 1.92396 1.93604 1.89988 1.89531 1.91550 1.91952 1.92527 1.91474 1.89654 1.89198 1.93110 1.89117 1.94577 1.91401 1.90780 1.87289 1.89817 1.95840 1.88926 1.91922 1.92359 1.87498 2.12336 2.08451 2.07460 1.93294 1.92697 1.88994 1.92039 1.91824 1.87420 2.09995 2.08362 2.09939 2.11851 2.08760 2.07704 2.11782 2.07457 2.09075 2.09681 2.10088 2.08549 2.11713 2.13050 2.03556 2.08890 2.09455 2.09972 2.08255 2.09949 2.10105 1.95792 1.90445 1.90194 1.93043 1.92766 1.83732 2.09886 2.07854 2.10579 2.09760 2.08198 2.10360 1.92522 1.93582 1.93699 1.89897 1.89778 1.86754 2.09679 2.09033 2.09606 2.09787 2.08938 2.09593 2.08976 2.09672 2.09670 1.09034 -3.01245 -0.93907 -2.93313 -0.75274 1.32064 -1.08672 3.09757 1.04035 2.94424 0.84535 -1.21187 1.17240 -0.95476 -3.02079 -2.87431 1.28171 -0.78432 -1.19827 0.99114 3.04632 1.93161 -2.16217 -0.10699 -1.62584 1.51484 1.52790 -1.61460 0.00380 -3.13781 3.13332 -0.00829 -1.02857 1.08890 -3.12591 3.07728 -1.08842 0.97995 1.03028 -3.13543 -1.06706 0.15847 -3.02438 2.29762 -0.88522 -1.94011 1.16022 -3.09780 1.09839 -0.98600 0.97338 -1.11361 3.08518 -1.10518 3.09102 1.00663 3.13223 1.02421 -1.06183 -0.94204 -3.05007 1.14709 1.12941 -0.97861 -3.06464 0.99242 3.07761 -1.15681 3.10333 -1.09467 0.95410 -1.11418 0.97101 3.01978 -0.94329 -3.07475 1.16114 1.20753 -0.92393 -2.97122 -3.01179 1.13993 -0.90736 0.00791 3.12680 -3.09265 0.02623 -3.12760 0.00398 -0.02610 3.10548 0.38385 -2.73483 2.51916 -0.59953 -1.70367 1.46083 -0.00710 -3.13860 3.11179 -0.01971 0.00619 3.14126 -3.12545 0.00962 -0.01296 -3.13964 3.11845 -0.00823 -3.14153 -0.00089 0.00096 -3.14158 -3.13921 0.00801 0.00148 -3.13448 -0.03221 -2.17767 2.10794 3.10939 0.96393 -1.03363 0.01341 3.14008 -3.12164 0.00503 3.13418 1.02898 -1.04453 -1.01827 -3.12347 1.08620 1.00866 -1.09654 3.11313 -0.00201 3.14060 3.14055 -0.00003 -0.00289 3.14056 3.13300 -0.00673 0.00060 -3.14090 3.14117 -0.00033 0.00184 -3.13984 3.14157 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001102 0.000216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.011001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 16 4 8 9 5 15 16 6 10 26 6 7 27 28 29 8 30 31 32 33 11 34 35 12 13 12 36 37 14 17 38 18 39 20 21 19 18 40 41 22 42 43 23 44 24 45 46 47 48 25 49 25 50 51 1.2702 1.4875 1.4797 1.4788 1.4962 1.4487 1.4055 1.5535 1.5339 1.127 1.547 1.5438 1.1077 1.1056 1.1047 1.5425 1.1069 1.1058 1.1058 1.1223 1.5375 1.1201 1.1056 1.4224 1.4189 1.5214 1.1071 1.1076 1.4179 1.4101 1.0963 1.4101 1.0975 1.4171 1.4173 1.5354 1.4144 1.0957 1.0958 1.5388 1.1075 1.1077 1.4126 1.0957 1.4129 1.0953 1.1052 1.103 1.1032 1.4146 1.0957 1.4143 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 5 5 15 2 2 2 6 6 10 3 3 3 6 6 7 4 4 4 5 5 28 5 5 5 8 8 30 2 2 2 7 7 32 2 2 2 11 11 34 4 4 12 9 9 9 12 12 36 10 10 11 10 10 17 12 12 18 3 3 20 1 1 3 13 13 18 14 14 17 16 16 16 22 22 42 15 15 23 15 15 24 19 19 19 46 46 47 20 20 25 21 21 25 23 23 24 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 15 16 16 6 10 26 10 26 26 6 7 27 7 27 27 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 12 13 13 12 36 37 36 37 37 11 14 14 17 38 38 18 39 39 20 21 21 3 19 19 18 40 40 17 41 41 22 42 43 42 43 43 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 24 51 51 111.2362 113.0044 113.8139 119.2811 118.5935 122.1219 108.3304 112.2684 109.5331 112.5673 106.9124 107.0624 112.4012 112.7174 103.8937 110.3249 108.2538 108.92 110.1944 108.0234 110.2372 110.9258 108.8545 108.5892 109.7489 109.9823 110.3112 109.7079 108.6635 108.3986 110.6433 108.3539 111.4863 109.6652 109.3096 107.3082 108.7596 112.208 108.2456 109.9631 110.2125 107.4286 121.6582 119.4359 118.8645 110.7515 110.4037 108.2904 110.0322 109.9059 107.3795 120.319 119.3849 120.2833 121.3814 119.6123 119.0039 121.3404 118.8663 119.7908 120.1366 120.3701 119.4933 121.304 122.0676 116.6284 119.6855 120.0083 120.3052 119.3216 120.2918 120.381 112.1809 109.1183 108.9771 110.6034 110.4461 105.2678 120.2535 119.0941 120.6524 120.1814 119.2905 120.5272 110.3084 110.9165 110.9824 108.8013 108.7348 106.9986 120.1377 119.7673 120.095 120.1993 119.7129 120.0877 119.7346 120.1333 120.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 15 15 15 16 16 16 5 5 16 16 5 5 15 15 2 2 2 10 10 10 26 26 26 2 2 6 6 26 26 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 4 4 13 13 4 4 12 12 9 9 36 36 37 37 10 10 11 11 10 10 38 38 12 12 39 39 3 3 21 21 3 3 20 20 1 1 1 3 3 3 13 13 40 40 16 16 16 42 42 42 43 43 43 15 15 44 44 15 15 45 45 20 20 49 49 21 21 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 10 26 6 10 26 7 32 33 7 32 33 11 34 35 11 34 35 6 7 27 6 7 27 20 21 20 21 1 19 1 19 5 28 29 5 28 29 5 28 29 12 13 12 13 12 13 4 28 29 4 28 29 4 28 29 8 30 31 8 30 31 8 30 31 2 32 33 2 32 33 2 32 33 12 36 37 12 36 37 12 36 37 11 14 11 14 17 38 17 38 10 14 10 14 10 14 18 39 18 39 18 40 18 40 17 41 17 41 23 44 23 44 24 45 24 45 22 42 43 22 42 43 14 41 14 41 46 47 48 46 47 48 46 47 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 62.4706 -172.6025 -53.8063 -168.0652 -43.1384 75.6578 -62.2686 177.4747 59.6051 168.6962 48.4395 -69.4301 67.1751 -54.7035 -173.0778 -164.6905 73.4308 -44.9435 -68.6646 56.7762 174.5299 110.6663 -123.8929 -6.1391 -93.1369 86.8075 87.5567 -92.4989 0.2223 -179.782 179.5332 -0.4711 -58.9308 62.3925 -179.1023 176.3195 -62.3572 56.148 59.031 -179.6457 -61.1405 9.0918 -173.2763 131.653 -50.7151 -111.1475 66.4844 -177.4947 62.9281 -56.4927 55.77 -63.8072 176.772 -63.3255 177.0973 57.6765 179.466 58.6824 -60.8357 -53.9753 -174.7589 65.7231 64.7142 -56.0693 -175.5874 56.865 176.3349 -66.2789 177.8143 -62.7159 54.6703 -63.8352 55.6347 173.0208 -54.0403 -176.1655 66.5376 69.1942 -52.9311 -170.228 -172.5562 65.3185 -51.9784 0.4502 179.1543 -177.1949 1.5092 -179.1978 0.2291 -1.4994 177.9275 21.9863 -156.7061 144.3286 -34.3638 -97.6264 83.6812 -0.4116 -179.8309 178.293 -1.1263 0.3547 179.9811 -179.0755 0.5508 -0.7418 -179.8858 178.6721 -0.4719 -179.9973 -0.0501 0.0578 -179.995 -179.8634 0.4591 0.0813 -179.5961 -1.831 -124.7553 120.7932 178.1733 55.2491 -59.2024 0.77 179.9132 -178.8553 0.2879 179.5895 58.97 -59.8313 -58.3283 -178.9477 62.2509 57.8008 -62.8186 178.38 -0.1151 179.9431 179.9384 -0.0033 -0.1636 179.9426 179.5098 -0.384 0.0331 -179.9606 179.9746 -0.019 0.1061 -179.9002 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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-0.02774 0.02116 0.00146 -0.07454 0.05547 0.00214 -0.05024 -0.00270 -0.01660 -0.00171 -0.06505 0.04986 0.14790 -0.04738 -0.41343 -0.05585 0.56151 0.11805 -0.27308 0.20875 0.05361 -0.53429 0.01723 0.01783 -0.02878 -0.01604 -0.01620 -0.63968 -0.40817 -0.35460 -0.45106 -0.11020 -0.06226 0.33596 -0.10387 -0.07990 0.14354 -0.10532 0.02531 -0.17857 -0.08171 -0.56625 0.01587 -0.23444 -0.02716 -0.00631 0.02120 -0.00811 -0.00372 -0.00631 -0.00932 0.00012 0.00415 -0.00351 0.00390 -0.00204 -0.00313 0.00237 -0.00040 -0.00002 -0.00025 0.00008 -0.00077 -0.00094 0.00002 0.00071 0.01254 -0.00018 -0.00096 0.00282 0.00054 0.00015 0.00056 0.00007 0.00003 -0.00048 0.00026 0.00007 0.00005 0.00002 0.00284 0.00215 0.00101 -0.00028 -0.00037 -0.00009 0.00000 -0.00052 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00017 0.00015 -0.00017 -0.00468 -0.00752 0.00273 -0.00568 0.00131 -0.00236 0.00131 0.00455 -0.00055 0.00045 -0.00904 0.00009 0.00285 -0.00323 -0.00035 0.00943 -0.00355 0.00049 0.00200 -0.00027 0.01811 0.01621 0.01116 -0.03369 -0.07829 0.02517 -0.01602 0.01835 -0.00321 0.02374 -0.01683 0.00432 -0.07310 -0.00634 0.00181 -0.01727 0.01428 -0.00581 -0.00387 -0.00363 0.05463 0.05850 -0.05200 -0.06087 0.04517 -0.12452 -0.04112 -0.06586 -0.00051 0.00456 0.01651 0.02924 -0.01705 -0.01814 -0.01613 0.03356 0.00062 0.00062 -0.00009 0.00184 0.00024 -0.00049 0.00150 -0.00102 -0.00030 0.00931 0.00049 -0.00162 -0.00068 0.00001 -0.35474 -0.32724 -0.06390 -0.34388 0.11035 -0.10021 0.06103 0.28783 0.29044 -0.08400 0.04538 -0.14152 -0.42953 -0.21849 -0.13332 -0.10695 0.01472 0.51876 0.21445 0.16602 0.01236 -0.01248 -0.20363 -0.12894 -0.21329 0.27957 0.03154 -0.15748 -0.06233 0.48443 -0.14047 0.13072 -0.15004 0.29035 0.27316 0.12252 0.15951 -0.24175 0.01250 0.26120 0.13422 0.33932 -0.55121 0.32492 0.02365 -0.43701 0.20782 0.38257 0.05576 -0.03067 0.02320 -0.57695 -0.49892 -0.41570 0.09691 0.20618 0.21327 0.07609 -0.52969 0.09294 -0.09322 0.42569 0.56162 0.16715 -0.09812 0.56774 1.77631 -0.61703 0.35791 1.58923 0.94186 -0.07462 -0.62377 -0.16914 0.65695 0.04642 -0.37778 0.12016 0.06425 -0.03916 -0.19926 0.18476 -0.14660 0.15258 0.58437 0.35356 -0.02953 -0.31746 0.26808 -0.14459 0.24017 0.08147 0.24897 -0.19800 -0.02779 0.16992 -0.27861 0.20870 -0.40733 -0.39400 -1.06720 -0.31051 -0.37325 0.34653 0.12716 -0.37745 0.28456 -1.49310 0.50490 3.06211 -0.53891 -0.60875 0.44021 -0.25055 -0.75985 0.77872 -0.45458 -0.16999 0.00731 -0.51542 0.82869 -0.03406 0.14968 -0.07494 -0.12511 -0.13247 -0.13397 0.19020 -0.07641 -0.13506 -0.02385 0.03393 -0.10398 -0.95680 0.19698 -0.09461 0.35939 -0.20239 -0.18219 -0.23636 0.50179 0.05129 -0.22459 -0.08691 -0.40258 -0.01022 -0.24079 -0.06087 0.02717 0.17316 1.18981 0.18673 -1.70581 -0.51348 0.69418 -0.42932 -0.26947 1.64317 -0.10469 -0.10707 0.12532 0.01700 -0.04422 1.96648 1.55301 1.15373 1.60079 0.60329 0.27981 -1.22361 0.48178 0.30982 -0.27535 0.43764 -0.18200 0.49470 -0.16086 1.92545 -0.04504 0.59586 0.06358 0.00072 -0.09632 0.04481 0.03772 0.05815 0.09873 -0.00152 -0.04934 0.03700 -0.01602 0.01140 0.02551 0.00940 -0.01918 0.00020 0.01022 0.00154 0.01943 0.01677 -0.00086 -0.00548 -0.03289 -0.00058 0.00146 -0.03344 -0.00926 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 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.1224 -2.8262 -1.6320 3.2658 -139.8122 -153.2117 -138.4801 9.7154 2.4624 -6.8184 4.0225 -9.3770 5.3546 9.7154 2.4624 -6.8184 31.2365 -68.3062 7.4457 7.5019 -44.7903 -29.1738 8.9813 -8.6687 -17.9744 -5.7109 -8910.1953 -2159.9366 -1986.8256 -235.8526 45.5523 111.2108 -73.5664 82.4237 -59.3020 -1951.7294 -1763.1085 -723.1821 -37.8537 54.8117 -16.3531 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 0 308.24819999999977 AuxInfo=1/0/N:22,19,25,23,24,18,17,14,20,21,13,11,7,9,8,6,12,15,5,10,4,16,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.3,25.1/rA:51O1NNCCCCCCC3CC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s5;s2s7;s2;s4;s9;s10s11;s10;s12;s3;s1s3;s13;s14s17;s16;s15;s15;s19;s20;s21;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380776 0.1221171 0.1178423 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= 297 297 297 297 297 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= 20503 NPrTT= 103888 LenC2= 17636 LenP2D= 54527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 295 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.81172261093 -1036.83961722908 -0.027894618155 -1037.09061720915 -0.250999980062 -1035.88534103762 1.205276171523 -1037.14232340013 -1.256982362508 -1037.26128396376 -0.118960563629 -1037.26872686444 -0.007442900677 -1037.26966016279 -0.000933298355 -1037.26986758014 -0.000207417346 -1037.26988034173 -0.000012761597 -1037.26996640690 -0.000086065164 -1037.26997512878 -0.000008721883 -1037.26997189345 0.000003235335 -1037.26997565187 -0.000003758424 -1037.26997580930 -0.000000157428 -1037.26997581150 -0.000000002206 -1037.26997581162 -0.000000000115 -1037.26997581162 -0.000000000002 -1037.26997581 18 1.032605037786e+03 -6.757051796240e+03 2.514662518143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. -4.81754731e-02 -1.11190378e+00 -6.42063295e-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 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 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 0.011212122 0.069717469 0.017923220 0.004289839 0.017968856 -0.002192331 -0.002804355 -0.002359198 0.000443255 -0.002695300 -0.005955316 -0.008349158 -0.005907355 0.004347903 0.003677639 0.000060882 0.000858135 0.002182848 -0.001008339 -0.000365759 -0.003705389 0.001398726 -0.013310586 -0.003464481 -0.003973440 -0.011341971 -0.002707687 -0.003402429 0.003487520 -0.003570389 0.001140771 -0.002158692 -0.012647424 0.002711964 -0.000180144 -0.005346844 -0.004159594 0.001638620 0.004137174 0.002379433 -0.001313079 0.000362174 0.003770243 0.016751058 0.003272852 0.002918718 -0.059775553 -0.021641874 -0.001820210 0.000156095 0.009891076 0.009144962 -0.005087668 0.004647591 -0.007671049 -0.007348159 0.001237475 0.000045819 0.002773951 -0.001359647 0.002243902 0.001554391 0.002437910 -0.002516596 0.006874260 0.003511016 -0.006287412 -0.003099864 -0.010033530 0.002877782 -0.009204596 0.007558251 -0.002525036 -0.009880878 -0.002008305 -0.002655576 -0.001101580 -0.002882131 -0.003212890 -0.013403114 -0.001977249 0.002072818 0.003021225 -0.001855006 -0.001900338 0.003157846 -0.000259657 -0.001171214 0.002924385 0.000738686 0.002769136 0.001881528 0.001450109 0.000903079 0.000097221 0.003329155 0.001852734 0.003920197 0.003386366 -0.000210022 0.004053895 0.002793891 -0.001886529 -0.000059272 0.003093888 0.001212320 0.000185921 0.001641262 -0.000800340 0.004353717 -0.001145068 -0.002273046 0.001697549 0.002370066 0.004417127 -0.001347258 -0.003835224 -0.000077495 -0.000233129 0.005569536 0.004223931 -0.002015116 0.002969631 0.000470478 0.001407432 -0.002475683 0.002327446 0.000101150 0.001592562 -0.000544020 0.004144766 -0.001486328 0.001558984 0.002299769 0.002925094 -0.005561470 -0.003639555 0.001459712 -0.000404334 0.002134275 -0.002378482 0.002034897 0.000430208 0.002579850 -0.002208140 -0.001096883 -0.003473146 0.000890430 -0.003073124 0.002544364 -0.001252015 -0.004588847 -0.000931621 0.069717469 0.008984911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.28053324446 -1037.28054155253 -0.000008308071 -1037.28054146557 0.000000086958 -1037.28054159056 -0.000000124988 -1037.28054159623 -0.000000005667 -1037.28054159703 -0.000000000807 -1037.28054159718 -0.000000000142 -1037.28054159719 -0.000000000011 -1037.28054160 8 1.031868016301e+03 -6.718995767410e+03 2.495999333356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.723538 -14.025844 -13.986337 -9.989831 -9.953944 -9.931217 -9.930913 -9.919893 -9.919568 -9.919229 -9.918913 -9.918436 -9.918186 -9.917864 -9.907975 -9.907691 -9.900032 -9.899480 -9.899007 -9.897735 -9.897282 -9.894793 -9.891669 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0.989384 1.000774 1.013998 1.028250 1.038033 1.039168 1.059299 1.073562 1.076025 1.092704 1.093469 1.113010 1.118989 1.132409 1.135893 1.150292 1.156375 1.170282 1.172006 1.176207 1.203510 1.206738 1.239269 1.249194 1.253087 1.278263 1.281870 1.320169 1.342193 1.347936 1.385019 1.387381 1.446382 1.473049 1.489121 1.505791 1.565888 1.595886 1.653329 1.725051 22.308423 22.357724 22.451943 22.513022 22.533373 22.550043 22.569762 22.583431 22.588259 22.591253 22.620057 22.634787 22.653376 22.664731 22.677506 22.681632 22.697500 22.710480 22.721665 22.732631 22.770726 22.802420 31.570252 31.576802 41.570253 29.117611 22.045379 22.048228 15.958122 15.955827 15.957795 15.958226 15.955837 15.955501 15.956266 15.957862 15.954375 15.954478 15.958036 15.954033 15.954022 15.956148 15.955581 15.955772 15.954283 15.954564 15.955984 15.956153 15.955477 15.957429 2.415274 1.940108 1.743827 1.551476 1.502570 1.439606 1.507619 1.470061 1.574297 1.607758 1.643628 1.590581 1.584355 1.511080 1.452414 1.567489 1.486141 1.470032 1.476546 1.443212 1.304865 1.461235 1.331380 1.121313 1.201050 1.230562 1.281896 1.340841 1.242550 1.184894 1.163571 1.109429 1.262160 1.098550 1.181738 1.269990 1.154366 1.272830 1.421230 1.258196 1.511801 1.510228 1.249901 1.115438 1.291081 1.260289 1.326814 1.343152 1.342656 1.213056 1.298140 1.399153 1.280518 1.171816 1.342414 1.333374 1.464761 1.540480 1.256871 1.164118 1.203648 1.272422 1.965633 2.301574 1.660959 1.462933 1.387603 1.369421 1.450862 2.116794 1.424801 1.340017 1.332156 1.255610 1.448481 1.315543 1.285160 1.183678 1.270022 1.261265 1.326166 1.201376 1.224052 1.215262 1.267324 1.255333 1.303998 1.224247 1.304040 1.311267 1.561855 1.247404 1.321718 1.390418 1.355979 1.283803 1.251929 1.345756 1.184799 1.149747 1.452227 1.237813 1.006651 1.408104 1.576166 1.345603 1.207451 1.510160 1.387684 1.343001 1.557226 1.594672 1.345138 1.279260 1.225426 1.342181 1.436232 1.452945 1.516721 1.555567 1.472767 1.630712 1.605786 1.353271 1.543426 1.386218 1.376533 1.839868 1.465884 1.599820 1.675255 1.880741 1.528682 1.827744 1.847564 1.728082 1.849710 1.591069 1.753498 1.663516 1.662453 1.851321 2.054716 1.532495 1.718824 1.843738 1.979649 2.094390 2.038305 2.056342 1.978365 2.146134 2.324388 1.915909 2.256645 2.142649 1.949287 2.322512 1.697721 1.915897 1.901359 2.202899 2.043073 1.988930 2.306220 2.044329 2.130055 2.696617 2.417308 1.888545 1.824766 2.004571 1.929737 2.156937 1.870008 2.092117 2.093625 2.414655 2.956012 2.131549 2.191366 2.942759 2.142069 2.193031 1.988428 2.357004 2.363521 2.730936 2.154135 2.001183 2.150582 2.484560 2.356328 2.381850 2.265754 2.407518 2.387983 2.662498 2.884357 2.800057 2.747093 2.743913 2.922675 2.883879 3.000093 2.827224 2.810564 2.880458 2.885889 3.010288 2.988518 2.913825 2.908707 2.892685 2.884499 3.084815 2.898107 2.988190 2.931824 2.580973 2.890309 2.579871 2.717042 2.762495 2.692884 2.772118 2.810252 2.698640 2.682834 2.586453 2.651849 2.715118 2.657883 2.744017 2.907566 2.876768 2.714522 2.834849 2.906164 2.824532 2.820753 2.935850 2.848493 2.840689 2.950880 2.948795 3.822695 2.990716 3.136724 3.786582 4.040109 4.819982 57.406974 57.408364 57.405278 57.410938 57.407136 57.406441 57.413707 57.407908 57.404380 57.402617 57.403706 57.400797 57.394200 57.397699 57.383226 57.394946 57.385889 57.392052 57.391570 57.395310 57.384210 57.384840 80.071433 80.072576 105.844755 1.031868016301D+03 PT7321.700S Fri Nov 3 14:06:58 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85928 0.96726 0.84044 1.24560 1.07459 1.10043 0.40773 0.22772 0.39071 1.15952 0.83069 0.83522 0.81551 0.90363 1.17712 0.89572 0.07469 0.36316 0.06412 1.15919 0.83099 0.80901 0.78001 0.98718 0.95938 1.13479 0.18750 0.06442 0.36907 1.17435 0.81391 0.72440 0.63380 0.89083 0.91456 0.79204 0.02617 0.15890 -0.00285 1.17437 0.81400 0.72715 0.59510 0.77279 0.92962 0.87872 0.01623 0.15072 0.02127 1.17427 0.81404 0.72398 0.64971 0.85127 0.90922 0.91025 0.05308 0.16032 0.23059 1.17426 0.81412 0.72350 0.63845 0.88247 0.92480 0.86592 0.09529 0.18155 0.11219 1.17434 0.81414 0.73035 0.64415 0.83405 0.88925 0.90289 0.05341 0.19356 0.17735 1.17433 0.81419 0.73100 0.63412 0.80454 0.90772 0.91704 0.04421 0.16466 0.19652 1.17433 0.81374 0.75175 0.42640 0.88715 0.79610 0.92595 -0.06266 0.11825 -0.10146 1.17423 0.81412 0.72248 0.65696 0.91141 0.89920 0.87944 0.19450 0.17489 0.13459 1.17434 0.81379 0.75390 0.41026 0.89743 0.79628 0.91076 -0.09696 0.13583 -0.05737 1.17433 0.81399 0.75083 0.53476 0.91228 0.79896 0.92855 0.15883 0.23683 0.07039 1.17435 0.81398 0.75182 0.53523 0.90722 0.79745 0.92978 0.18198 0.23521 0.07605 1.17436 0.81392 0.76017 0.36855 0.83792 0.83297 0.90764 0.12319 -0.12661 -0.06780 1.17453 0.81407 0.79250 0.24161 0.88251 0.85159 0.76570 0.08564 0.06219 0.14128 1.17437 0.81410 0.75238 0.52529 0.89267 0.79316 0.94213 0.01606 0.20756 0.16233 1.17438 0.81411 0.75422 0.52061 0.90478 0.79296 0.92737 0.12190 0.22066 0.01902 1.17421 0.81414 0.72315 0.64300 0.87125 0.91156 0.91305 0.12919 0.14029 0.16821 1.17437 0.81398 0.75543 0.52170 0.80250 0.93832 0.88771 0.19921 0.10422 0.15992 1.17437 0.81398 0.75556 0.52375 0.80841 0.92162 0.89846 0.22202 0.01836 0.21593 1.17421 0.81435 0.72478 0.68768 0.90636 0.90121 0.91478 0.19442 0.15853 0.21584 1.17438 0.81411 0.75567 0.52160 0.80361 0.91937 0.89976 0.21820 -0.03499 0.15648 1.17438 0.81411 0.75568 0.52340 0.79779 0.93261 0.89205 0.17467 0.08382 0.08055 1.17439 0.81414 0.75601 0.52823 0.79854 0.94170 0.88029 0.18110 0.12640 0.03925 0.50786 0.28675 0.49968 0.24104 0.51006 0.24406 0.51637 0.27864 0.51405 0.28816 0.51132 0.26304 0.51460 0.27261 0.51409 0.29361 0.51450 0.28692 0.51487 0.27264 0.51301 0.27864 0.50762 0.25623 0.52108 0.24703 0.52079 0.23887 0.52041 0.25016 0.52031 0.25041 0.50813 0.25014 0.50828 0.24955 0.51694 0.22345 0.51684 0.22207 0.51517 0.27156 0.51088 0.25939 0.51104 0.26027 0.51858 0.24786 0.51834 0.24722 0.51869 0.24612 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 C C 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 -0.246181 -0.119374 -0.281543 -0.126102 -0.079971 -0.476759 -0.412543 -0.413500 -0.388327 0.270446 -0.561813 0.261731 -0.379756 -0.403071 0.375701 0.188377 -0.280035 -0.250002 -0.488059 -0.357365 -0.352456 -0.692148 -0.228185 -0.229058 -0.240052 0.205389 0.259277 0.245875 0.204992 0.197795 0.225634 0.212796 0.192296 0.198589 0.212487 0.208345 0.236148 0.231888 0.240345 0.229431 0.229284 0.241731 0.242165 0.259608 0.261091 0.213271 0.229731 0.228690 0.233562 0.234435 0.235188 0.00000 -9.93122 -9.93091 -9.91989 -9.91957 -9.91923 -9.91891 -9.91844 -9.91819 -9.91786 -9.90797 -9.90769 -9.90003 -9.89948 -9.89901 -9.89774 -9.89728 -9.89479 -9.89167 -9.89045 -9.87547 -0.93724 -0.85769 -0.84705 -0.78092 -0.77298 -0.73052 -0.70356 -0.70003 -0.68979 -0.68843 -0.67662 -0.65513 -0.64775 -0.59337 -0.57470 -0.57322 -0.56136 -0.55892 -0.54879 -0.52948 -0.50945 -0.50421 -0.48563 -0.46521 -0.45390 -0.43775 -0.42923 -0.42550 -0.42194 -0.42114 -0.41162 -0.40155 -0.40058 -0.39607 -0.38653 -0.38304 -0.37130 -0.37073 -0.36335 -0.35732 -0.35137 -0.34666 -0.33972 -0.33553 -0.33102 -0.32849 -0.32396 -0.32203 -0.31435 -0.30999 -0.30818 -0.30341 -0.29643 -0.29558 -0.28710 -0.28427 -0.27456 -0.26998 -0.23941 -0.23903 -0.21678 -0.20934 -0.20080 -0.19286 -0.16365 -0.05443 -0.05127 -0.03353 -0.02791 -0.01494 0.06895 0.07466 0.07881 0.09067 0.09299 0.09742 0.10070 0.10671 0.11114 0.11346 0.11587 0.11973 0.12243 0.12859 0.12996 0.13230 0.13595 0.14046 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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 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85921 0.97062 0.86512 1.24193 1.03798 1.09968 0.42091 0.25049 0.40484 1.15938 0.83084 0.82578 0.78653 0.91032 1.20240 0.90462 0.05909 0.37780 0.05340 1.15918 0.83100 0.81000 0.77344 0.99229 0.96577 1.12401 0.18713 0.06848 0.35412 1.17435 0.81393 0.72379 0.63716 0.88514 0.91555 0.79533 0.02120 0.14887 -0.00290 1.17435 0.81399 0.72737 0.59287 0.77085 0.94086 0.87848 0.00867 0.14128 0.02371 1.17428 0.81405 0.72422 0.64814 0.84755 0.91099 0.90826 0.05026 0.17064 0.22312 1.17427 0.81413 0.72359 0.64012 0.88055 0.92514 0.86529 0.08705 0.18091 0.11409 1.17433 0.81415 0.73039 0.64321 0.83355 0.89091 0.90482 0.05249 0.19354 0.17423 1.17433 0.81420 0.73135 0.63157 0.80629 0.90694 0.91912 0.04139 0.16855 0.19396 1.17437 0.81377 0.74993 0.46080 0.88065 0.78935 0.91810 -0.07022 0.11947 -0.10503 1.17424 0.81413 0.72289 0.65949 0.91111 0.90105 0.87188 0.18855 0.17291 0.13628 1.17439 0.81382 0.75212 0.43865 0.89077 0.78905 0.90248 -0.10107 0.13819 -0.05596 1.17436 0.81402 0.75037 0.55004 0.90597 0.79481 0.92084 0.15884 0.24383 0.06819 1.17438 0.81401 0.75118 0.55001 0.90131 0.79176 0.92265 0.17793 0.24151 0.07215 1.17438 0.81395 0.75874 0.38152 0.84047 0.82980 0.89763 0.10705 -0.12394 -0.04667 1.17460 0.81409 0.79137 0.27098 0.87235 0.83372 0.75762 0.09398 0.05662 0.14756 1.17440 0.81413 0.75243 0.53583 0.88504 0.78702 0.93673 0.01857 0.20859 0.15689 1.17441 0.81415 0.75395 0.53253 0.89934 0.78731 0.91976 0.12185 0.22147 0.02443 1.17424 0.81414 0.72329 0.64910 0.86350 0.90953 0.90916 0.13458 0.14618 0.15936 1.17440 0.81401 0.75523 0.53496 0.80460 0.93230 0.87362 0.19255 0.10962 0.15145 1.17440 0.81400 0.75538 0.53933 0.81145 0.91205 0.88661 0.22302 0.00863 0.21321 1.17424 0.81436 0.72460 0.69260 0.90191 0.89723 0.90706 0.19425 0.16067 0.21063 1.17442 0.81414 0.75554 0.53239 0.80842 0.90896 0.88705 0.21559 -0.03203 0.16379 1.17442 0.81413 0.75551 0.53489 0.80049 0.92560 0.87813 0.16544 0.09101 0.08758 1.17443 0.81417 0.75613 0.53982 0.80018 0.93465 0.86614 0.17464 0.12019 0.05414 0.50816 0.29617 0.50751 0.23078 0.51168 0.24863 0.51539 0.27988 0.51271 0.29471 0.51226 0.26566 0.51678 0.26968 0.51051 0.30650 0.51151 0.29376 0.51693 0.27030 0.51223 0.28002 0.51000 0.25483 0.51789 0.25301 0.51677 0.25043 0.51655 0.25808 0.51641 0.25770 0.50974 0.24989 0.50995 0.24948 0.51372 0.23667 0.51395 0.23141 0.51109 0.28316 0.50899 0.26082 0.50920 0.26330 0.51541 0.25371 0.51526 0.25295 0.51532 0.25242 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 C C 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 -0.283300 -0.110150 -0.265418 -0.112427 -0.072429 -0.471528 -0.405128 -0.411612 -0.387687 0.268810 -0.552532 0.257552 -0.381258 -0.396894 0.367061 0.187116 -0.269638 -0.249203 -0.483080 -0.342751 -0.338079 -0.677550 -0.228264 -0.227207 -0.234494 0.195672 0.261710 0.239684 0.204722 0.192581 0.222086 0.213534 0.182990 0.194727 0.212770 0.207747 0.235165 0.229096 0.232796 0.225378 0.225891 0.240363 0.240565 0.249605 0.254647 0.205745 0.230191 0.227496 0.230881 0.231785 0.232264 0.00000 -7.90112669e-02 -1.24009671e+00 -7.54723113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2008 -3.1520 -1.9183 3.6953 -139.1266 -153.9765 -138.7760 10.1585 3.3649 -6.7479 4.8331 -10.0168 5.1837 10.1585 3.3649 -6.7479 30.8947 -72.8414 8.2485 2.4244 -47.5104 -31.0408 12.0835 -7.5977 -19.0436 -4.7347 -9136.9558 -2162.5249 -2055.3560 -306.7706 32.7760 41.4754 -122.4997 45.0495 -102.4332 -1992.1726 -1801.7030 -745.4405 -44.3039 41.5690 -36.3446 0 -1037.2805416 7.338E-9 1.071E-5 3.59327,-7.4472317,3.8539617,7.552626,2.5017318,-5.0168747 C01 [X(C22H26N2O1)] -0.0790113 -1.2400967 -0.7547231 @ 0.000014055 0.000025417 0.000006419 0.000010843 0.000002973 -0.000005640 0.000008144 -0.000019422 -0.000004096 -0.000004673 -0.000024759 0.000012807 -0.000024534 -0.000008303 0.000013540 0.000009593 -0.000015761 0.000011389 0.000000096 0.000000923 -0.000026717 -0.000007582 -0.000015040 -0.000004808 -0.000006548 -0.000002250 -0.000007303 -0.000014528 0.000011600 0.000002067 0.000013546 -0.000007971 -0.000014392 0.000015317 -0.000011626 0.000001490 0.000007090 -0.000005726 -0.000001580 -0.000012174 0.000011385 0.000017589 0.000018551 0.000057340 0.000013614 -0.000000524 -0.000028477 -0.000027870 -0.000009003 0.000004320 -0.000002361 0.000005305 -0.000001971 -0.000007351 -0.000025465 -0.000013897 0.000014725 -0.000009112 -0.000033244 -0.000005401 -0.000010696 -0.000027804 -0.000010887 0.000000160 0.000018907 0.000005645 0.000001623 0.000007557 -0.000000538 0.000002071 0.000004769 -0.000000392 0.000003354 0.000006674 0.000002143 -0.000000180 0.000016514 0.000007147 0.000004525 0.000008326 0.000002149 0.000000863 0.000005953 -0.000002207 0.000002839 0.000004763 0.000001439 0.000005551 0.000003971 0.000006240 0.000003537 0.000001163 0.000005489 -0.000002104 0.000001829 0.000001619 0.000001788 0.000012529 0.000004317 0.000000258 0.000005467 0.000002162 0.000001188 0.000002951 -0.000000094 -0.000002269 -0.000000040 0.000008050 -0.000008650 0.000008122 0.000001137 -0.000002595 -0.000000233 -0.000001797 -0.000000568 0.000000369 -0.000003158 0.000000246 -0.000001393 -0.000003010 -0.000003431 0.000001322 -0.000002726 0.000005279 0.000000786 -0.000000674 0.000003535 0.000004726 -0.000003295 -0.000000115 0.000003979 0.000001644 0.000000751 0.000002408 0.000001038 0.000000967 -0.000003204 -0.000001637 0.000002913 -0.000011504 0.000000599 -0.000003301 -0.000009567 -0.000004209 0.000002647 0.000002007 0.000001781 0.000000122 0.000001958 -0.000003193 0.000001293 0.000001185 -0.000000903 308.24819999999977 AuxInfo=1/0/N:22,19,25,23,24,18,17,14,20,21,13,11,7,9,8,6,12,15,5,10,4,16,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.3,25.1/rA:51O1NNCCCCCCC3CC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s5;s2s7;s2;s4;s9;s10s11;s10;s12;s3;s1s3;s13;s14s17;s16;s15;s15;s19;s20;s21;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000198498 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:22,19,25,23,24,18,17,14,20,21,13,11,7,9,8,6,12,15,5,10,4,16,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.3,25.1/rA:51O1NNCCCCCCC3CC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s5;s2s7;s2;s4;s9;s10s11;s10;s12;s3;s1s3;s13;s14s17;s16;s15;s15;s19;s20;s21;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19124.inp" -scrdir="/scratch/" chk=000198498-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 000198498 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 12 12 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 15.9949146 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000084 0.080596 0.024235 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.465697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.8478113573 302 704 302 90 90 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 C22H26N2O 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 0 308.24819999999977 AuxInfo=1/0/N:22,19,25,23,24,18,17,14,20,21,13,11,7,9,8,6,12,15,5,10,4,16,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.3,25.1/rA:51O1NNCCCCCCC3CC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s5;s2s7;s2;s4;s9;s10s11;s10;s12;s3;s1s3;s13;s14s17;s16;s15;s15;s19;s20;s21;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380776 0.1221171 0.1178423 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= 20503 NPrTT= 103888 LenC2= 17636 LenP2D= 54527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 292 292 293 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.83222274294 -1036.79000007673 0.042222666207 -1037.07021654014 -0.280216463407 -1036.91180708636 0.158409453780 -1037.23632522238 -0.324518136025 -1037.27826187166 -0.041936649279 -1037.28012448165 -0.001862609987 -1037.28055522623 -0.000430744582 -1037.28059651690 -0.000041290676 -1037.28060357198 -0.000007055073 -1037.28038397993 0.000219592047 -1037.28039406406 -0.000010084133 -1037.28039237426 0.000001689807 -1037.28039437857 -0.000002004310 -1037.28039445070 -0.000000072136 -1037.28039445489 -0.000000004185 -1037.28039445564 -0.000000000756 -1037.28039445559 0.000000000057 -1037.28039446 18 1.031868753116e+03 -6.718996539833e+03 2.495999580904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 402652368 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= 750000000 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= 1.91D-14 1.00D-09 XBig12= 3.85D+02 6.52D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.08D+02 2.08D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.23D-01 4.86D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.62D-04 9.89D-04. 88 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.82D-08 2.02D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.89D-12 9.93D-08. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.07D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 708 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.868 -0.277 232.854 -18.870 7.967 229.748 402.331 -4.223 451.299 -49.368 12.534 432.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11129.300S Fri Nov 3 14:53:50 2017 -18.72355 -14.02586 -13.98632 -9.98984 -9.95394 -9.93120 -9.93090 -9.91989 -9.91957 -9.91923 -9.91890 -9.91844 -9.91819 -9.91786 -9.90796 -9.90768 -9.90003 -9.89947 -9.89899 -9.89773 -9.89727 -9.89479 -9.89165 -9.89045 -9.87546 -0.93725 -0.85769 -0.84704 -0.78092 -0.77296 -0.73051 -0.70356 -0.70003 -0.68979 -0.68843 -0.67662 -0.65513 -0.64775 -0.59337 -0.57470 -0.57322 -0.56136 -0.55892 -0.54879 -0.52947 -0.50945 -0.50421 -0.48563 -0.46520 -0.45389 -0.43775 -0.42923 -0.42550 -0.42194 -0.42114 -0.41162 -0.40155 -0.40058 -0.39606 -0.38654 -0.38304 -0.37130 -0.37072 -0.36335 -0.35732 -0.35137 -0.34667 -0.33973 -0.33553 -0.33102 -0.32849 -0.32395 -0.32203 -0.31435 -0.30999 -0.30817 -0.30341 -0.29643 -0.29558 -0.28710 -0.28427 -0.27455 -0.26998 -0.23941 -0.23904 -0.21678 -0.20933 -0.20081 -0.19286 -0.16364 -0.05444 -0.05127 -0.03352 -0.02791 -0.01495 0.06895 0.07467 0.07882 0.09067 0.09300 0.09743 0.10070 0.10671 0.11114 0.11346 0.11589 0.11973 0.12244 0.12859 0.12996 0.13231 0.13594 0.14046 0.14652 0.14947 0.15346 0.15599 0.16271 0.16632 0.16923 0.17177 0.17477 0.17891 0.17970 0.18237 0.18906 0.19400 0.19724 0.20075 0.20517 0.20694 0.20955 0.21648 0.22118 0.22407 0.23045 0.23241 0.23853 0.24117 0.24718 0.25273 0.26177 0.26508 0.26891 0.27029 0.27870 0.28263 0.28757 0.29340 0.29443 0.30356 0.30611 0.31470 0.31687 0.33371 0.33608 0.33722 0.34134 0.34423 0.34822 0.34979 0.35052 0.35903 0.35972 0.36202 0.36905 0.37791 0.37886 0.38648 0.38890 0.39401 0.40253 0.40332 0.40459 0.41105 0.41593 0.42301 0.42578 0.42845 0.43028 0.43559 0.44608 0.45175 0.45628 0.46248 0.46666 0.47201 0.48366 0.48421 0.49273 0.49791 0.51351 0.51726 0.52318 0.53596 0.54380 0.55340 0.56342 0.57543 0.58469 0.59136 0.59952 0.60796 0.60963 0.61538 0.63059 0.63557 0.64496 0.65317 0.65946 0.67530 0.68481 0.69016 0.70628 0.71271 0.72372 0.74933 0.76106 0.77587 0.79260 0.82285 0.82931 0.85102 0.86707 0.88189 0.88713 0.89224 0.90673 0.91022 0.92151 0.92746 0.93185 0.93702 0.94195 0.94696 0.97390 0.98121 0.98938 1.00078 1.01400 1.02819 1.03804 1.03917 1.05930 1.07359 1.07602 1.09270 1.09348 1.11303 1.11897 1.13241 1.13590 1.15031 1.15639 1.17028 1.17202 1.17622 1.20351 1.20674 1.23927 1.24919 1.25308 1.27827 1.28187 1.32018 1.34219 1.34795 1.38502 1.38736 1.44640 1.47304 1.48910 1.50580 1.56589 1.59589 1.65335 1.72504 22.30843 22.35773 22.45194 22.51303 22.53338 22.55004 22.56977 22.58344 22.58827 22.59126 22.62007 22.63479 22.65338 22.66473 22.67751 22.68164 22.69751 22.71049 22.72167 22.73264 22.77073 22.80243 31.57024 31.57682 41.57024 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 C C 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 -0.283243 -0.110016 -0.265501 -0.112184 -0.072012 -0.471983 -0.405019 -0.411785 -0.387651 0.268760 -0.552792 0.257805 -0.381137 -0.396930 0.366954 0.187062 -0.269656 -0.249272 -0.483090 -0.342812 -0.337913 -0.677527 -0.228260 -0.227163 -0.234491 0.195485 0.261707 0.239722 0.204733 0.192539 0.222016 0.213559 0.183013 0.194768 0.212731 0.207777 0.235206 0.229087 0.232784 0.225367 0.225902 0.240361 0.240573 0.249607 0.254619 0.205739 0.230185 0.227486 0.230871 0.231747 0.232269 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 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.283243 -0.110016 -0.265501 0.083301 0.189695 -0.027527 0.009537 -0.015213 0.019849 0.268760 -0.109809 0.257805 -0.152051 -0.164146 0.366954 0.187062 -0.044289 -0.023370 -0.002156 -0.093205 -0.083294 -0.014117 0.002611 0.004584 -0.002222 0.00000 -1.30723774e-01 1.42006121e+00 -2.82858788e-01 2.68868205e+02 -2.76658711e-01 2.32854086e+02 -1.88702594e+01 7.96663937e+00 2.29747838e+02 -17.2065 -7.7278 -6.5740 -0.0002 0.0001 0.0006 5.4609 16.2216 34.3475 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 -9.3479 15.0086 34.3078 42.2548 50.0794 69.6562 75.9034 87.6255 93.4994 135.7457 160.5121 186.1906 193.6701 216.7507 225.3994 253.1685 269.3872 288.4471 292.2700 322.7266 359.7252 390.8389 402.3431 411.1042 436.5309 444.5557 461.7362 466.3274 477.0859 485.4271 526.5366 540.0559 568.2092 592.6670 616.2789 618.9980 635.9937 652.7237 704.9382 714.3604 730.4809 738.2721 767.7281 770.0637 784.1927 799.8887 822.6834 838.3977 852.1312 870.1035 873.5252 918.6541 923.0281 930.2998 946.8452 967.4102 978.0668 982.9850 985.2089 990.5746 997.0117 1004.3378 1013.4667 1022.9067 1030.1126 1040.0439 1054.6658 1061.9673 1074.4299 1077.5777 1094.6066 1107.1465 1111.7280 1116.3294 1131.8332 1158.5632 1170.0783 1171.8793 1174.5101 1178.5181 1198.5731 1204.0982 1222.3754 1224.9639 1238.3864 1245.0635 1255.3347 1256.2523 1263.5077 1282.0574 1291.6166 1304.7121 1313.9493 1323.5775 1329.0048 1338.2003 1347.8504 1350.9949 1354.6036 1370.8564 1378.1186 1380.6241 1390.7735 1395.3330 1434.5172 1439.5528 1444.4838 1444.5842 1447.5714 1460.1262 1465.6264 1466.6919 1478.5848 1481.6559 1481.9831 1487.2909 1584.5026 1587.9079 1588.9943 1608.8530 1614.1748 2775.8929 2832.0779 2858.1968 2979.3967 2985.5893 2991.7877 2996.8507 2998.5153 3006.5377 3026.4112 3031.2434 3032.3908 3036.5038 3060.1036 3071.4064 3092.0599 3103.8337 3112.0742 3121.1658 3127.4112 3134.3127 3137.1540 3146.8809 3154.7478 3158.2128 3168.1854 4.7027 2.6671 4.1825 4.0497 2.6635 4.3713 3.6228 3.4790 3.8693 3.6437 3.2254 1.7371 1.7865 3.6860 3.7861 3.1297 2.4705 3.6915 3.1507 2.4833 4.9628 5.9920 3.4930 2.8763 3.2061 3.4722 2.9820 3.3850 3.0152 3.6547 2.8490 3.4179 3.4626 3.0376 4.6867 6.0225 4.3799 3.9465 1.7917 4.1646 2.3750 2.2570 2.3505 1.9846 2.2948 1.3795 1.8886 3.4733 1.2399 1.3527 2.1541 2.3970 1.6373 1.9162 1.4263 2.3672 1.3869 1.9532 1.5509 5.2659 1.3144 2.4803 1.9692 1.9681 2.1845 2.1621 2.2583 2.2876 1.5498 1.5936 2.8515 2.2931 3.0620 2.5941 1.6197 1.7984 1.7835 1.0548 1.0803 1.1192 1.7507 1.5228 1.5175 1.9573 3.1840 1.7650 1.4244 1.1708 1.5471 1.2986 1.4509 1.3794 1.4332 1.4028 1.5310 1.4452 1.5488 1.8944 1.4146 7.9883 1.7063 4.7606 1.5624 1.2137 2.1926 2.1933 1.1024 1.1411 1.1121 1.0971 1.0929 1.0394 1.1158 1.4449 1.5541 2.2288 7.6240 6.3233 6.9358 6.3707 6.3747 1.0781 1.0705 1.0710 1.0601 1.0593 1.0610 1.0381 1.0683 1.0718 1.0877 1.0987 1.0887 1.1002 1.1032 1.1032 1.0998 1.1000 1.0867 1.0876 1.0848 1.0882 1.0933 1.0927 1.0968 1.1006 1.1016 0.0002 0.0004 0.0029 0.0043 0.0039 0.0125 0.0123 0.0157 0.0199 0.0396 0.0490 0.0355 0.0395 0.1020 0.1133 0.1182 0.1056 0.1810 0.1586 0.1524 0.3784 0.5393 0.3332 0.2864 0.3600 0.4043 0.3746 0.4337 0.4043 0.5074 0.4654 0.5873 0.6587 0.6286 1.0487 1.3596 1.0438 0.9906 0.5246 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