Gaussian 09 GINC-KIMIK2064 CBGUSER 000207493 EM64L-G09RevD.01 13-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 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,25,24,20,23,22,21,16,5,7,11,12,17,18,6,10,8,19,13,9,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s4;s2s4;s3;s3;s9;s8;s8;s9;s1s11;s1s12;s13;s16;s13;s19s20;s19;s21;s23s24;s5;s5;s6;s6;s7;s7;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3790.inp" -scrdir="/scratch/" chk=000207493.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207493 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 18 10 7 11 12 5 6 9 10 7 26 27 8 28 29 30 31 14 15 32 13 16 33 17 34 35 18 36 37 19 21 38 39 40 41 42 43 20 44 45 46 47 48 22 23 22 49 24 50 51 25 52 25 53 54 1.4437 1.4416 1.2079 1.5011 1.501 1.5007 1.5495 1.5471 1.5297 1.5502 1.5391 1.1108 1.1134 1.5472 1.1096 1.1074 1.111 1.1121 1.5356 1.5326 1.1209 1.4476 1.3784 1.1022 1.5355 1.1116 1.1126 1.5379 1.1103 1.111 1.4223 1.4326 1.0944 1.0962 1.095 1.0974 1.0951 1.0947 1.4232 1.0917 1.1041 1.1038 1.1036 1.1044 1.4308 1.4324 1.3685 1.0895 1.3725 1.0922 1.0886 1.371 1.0896 1.4232 1.089 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|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 A103 17 7 7 11 5 5 5 6 6 9 4 4 4 7 7 26 4 4 4 8 8 28 3 3 3 5 5 30 6 6 6 14 14 15 4 4 13 2 2 4 3 3 3 17 17 34 3 3 3 18 18 36 9 9 19 8 8 8 38 38 39 8 8 8 41 41 42 9 9 20 1 1 1 11 11 45 1 1 1 12 12 47 13 13 22 16 16 22 13 13 24 19 19 20 19 19 25 21 21 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 12 12 6 9 10 9 10 10 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 14 15 32 15 32 32 13 16 16 4 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 21 21 38 39 40 39 40 40 41 42 43 42 43 43 20 44 44 11 45 46 45 46 46 12 47 48 47 48 48 22 23 23 22 49 49 24 50 50 20 51 51 25 52 52 25 53 53 24 54 54 112.3017 110.9515 110.8199 109.5651 110.6544 112.3161 106.0224 110.8833 109.931 106.8329 113.94 110.0107 108.5896 108.5403 109.2005 106.2795 114.0061 110.0046 108.8067 109.1645 109.4483 105.0234 107.9688 112.8274 108.8167 110.8197 109.469 106.8913 110.2568 111.4399 108.6859 110.1142 108.0204 108.2258 121.3463 120.0032 118.6461 122.6342 121.5307 115.8336 108.604 112.9424 108.3715 109.8853 110.1432 106.8645 108.3552 108.4906 113.0439 109.6603 109.715 107.5358 118.9461 123.8617 117.1885 111.7197 110.9638 111.8303 107.1413 107.9024 107.0375 111.451 111.2678 112.0545 107.2103 107.2921 107.3079 121.9714 121.4147 116.6127 110.5467 108.8893 102.3646 111.8503 112.2859 110.4677 110.6769 102.4416 108.9503 112.2412 111.6401 110.4862 120.1912 120.1288 119.6784 120.288 118.5464 121.1618 121.7697 119.1799 119.0214 119.833 118.9289 121.2377 120.7512 118.4458 120.803 120.4419 120.785 118.7723 119.6439 121.2469 119.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 15 15 15 32 32 32 6 6 6 14 14 14 32 32 32 4 4 16 16 4 4 13 13 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 21 21 9 9 19 19 9 9 44 44 13 13 23 23 13 13 22 22 16 16 49 49 13 13 50 50 19 19 52 52 21 21 53 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 11 45 46 12 47 48 5 30 31 5 30 31 17 34 35 17 34 35 18 36 37 18 36 37 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 13 16 13 16 13 16 2 33 2 33 2 33 3 30 31 3 30 31 3 30 31 14 15 32 14 15 32 14 15 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 21 19 21 20 44 20 44 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 22 23 22 23 24 50 24 50 22 49 22 49 20 51 20 51 25 52 25 52 19 51 19 51 25 53 25 53 24 54 24 54 23 54 23 54 58.2025 -65.0507 177.9893 -58.3525 -178.1913 64.7638 79.4849 -43.3295 -161.7851 -158.5613 78.6243 -39.8313 -177.7284 60.117 -58.0812 59.5882 -62.5663 179.2355 177.7281 58.7335 -60.4432 -59.5104 -178.505 62.3183 -56.2806 65.8561 -178.2159 179.2116 -58.6517 57.2763 62.8811 -174.9822 -59.0541 -62.1551 174.8492 60.3047 63.1654 -59.8303 -174.3748 -178.9278 58.0765 -56.468 -168.7487 10.4814 66.8701 -113.8998 -52.9064 126.3238 42.4136 -137.1382 162.0501 -17.5017 -77.5618 102.8864 -175.2031 -51.1704 66.4836 61.8543 -174.113 -56.4591 -53.6055 70.4272 -171.9188 143.5782 -93.8237 25.3544 -92.9697 29.6284 148.8065 21.4706 144.0687 -96.7532 -61.652 178.8519 59.4138 174.9749 55.4789 -63.9593 56.9796 -62.5164 178.0454 57.3431 176.9517 -62.9063 -179.9769 -60.3684 59.7737 -62.1085 57.5001 177.6422 175.08 -5.6418 -4.1604 175.1178 -176.6064 2.9969 2.6444 -177.7523 -58.0257 63.494 -171.6511 65.97 -172.5103 -47.6553 -176.5605 -55.0408 69.8142 58.1789 171.9523 -63.3655 176.4323 -69.7942 54.8879 -65.6694 48.1041 172.7862 2.8492 -177.6182 -176.477 3.0556 177.9759 -4.0008 -2.7341 175.2892 0.3129 179.6182 -179.3083 -0.0031 0.0834 179.8445 -179.4513 0.3099 -1.309 178.6711 178.226 -1.7939 -1.7069 178.5375 179.0062 -0.7493 0.5949 -179.7276 -177.4314 2.2461 -0.918 179.5481 179.1024 -0.4316 1.2879 -179.1681 -178.396 1.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18707 LenP2D= 57768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.57D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00168 0.00223 0.00302 0.00354 0.00434 0.00518 0.00577 0.00740 0.00825 0.01170 0.01248 0.01457 0.01624 0.01696 0.01831 0.01855 0.01939 0.01967 0.02000 0.02053 0.02109 0.02126 0.02152 0.02185 0.02249 0.02282 0.03050 0.03074 0.03282 0.03609 0.03714 0.03832 0.04175 0.04348 0.04598 0.04685 0.04808 0.04903 0.05013 0.05139 0.05187 0.05302 0.05364 0.05441 0.05470 0.05538 0.05595 0.05751 0.06033 0.06214 0.06307 0.07526 0.08418 0.08562 0.08825 0.08855 0.08943 0.09200 0.09471 0.10821 0.11574 0.11789 0.12340 0.12478 0.13010 0.13261 0.14975 0.15110 0.15649 0.15795 0.15918 0.15970 0.15996 0.15998 0.16000 0.16002 0.16008 0.16035 0.16050 0.16068 0.16127 0.16175 0.16490 0.16678 0.17389 0.18453 0.19684 0.21514 0.21545 0.21978 0.22094 0.22613 0.23110 0.23517 0.23780 0.24606 0.24850 0.25205 0.26790 0.27352 0.27602 0.28024 0.28673 0.28821 0.29089 0.29362 0.30088 0.30814 0.31792 0.31827 0.32140 0.32278 0.32384 0.32437 0.32461 0.32509 0.32513 0.32568 0.32785 0.32862 0.33017 0.33217 0.33226 0.33264 0.33298 0.33425 0.33601 0.34126 0.34235 0.34259 0.34266 0.34329 0.34431 0.34827 0.34862 0.34890 0.34931 0.34979 0.35012 0.36012 0.37578 0.37769 0.38132 0.38671 0.39331 0.40474 0.41279 0.42611 0.43769 0.47502 0.48658 0.49757 0.50086 0.59824 0.79176 RFO step: Lambda=-1.28236601D-07. 1 2 3 0.00138566 0.00000146 0.00000000 0.00000114 0.00000004 0.00000004 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 R55 R56 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 A103 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 2.78378 2.78168 2.36437 2.79818 2.81223 2.80938 2.97067 2.97222 2.93433 2.94128 2.91832 2.08686 2.08921 2.94053 2.09036 2.09930 2.11881 2.08958 2.92884 2.92580 2.09585 2.74772 2.64800 2.12412 2.90479 2.11467 2.08752 2.90553 2.09130 2.11514 2.74705 2.71802 2.09158 2.08953 2.09244 2.08257 2.09050 2.09231 2.69835 2.06396 2.10028 2.08328 2.08370 2.10063 2.70737 2.71137 2.62975 2.06996 2.63825 2.06762 2.07186 2.63494 2.07249 2.69985 2.07016 2.06981 1.91148 1.98174 1.97029 1.91738 1.93371 1.94892 1.80923 1.96849 1.89175 1.90387 1.99204 1.93119 1.87212 1.87624 1.91275 1.87652 2.07023 1.90957 1.86785 1.87608 1.87981 1.84838 1.94392 1.94451 1.87233 1.92724 1.91049 1.86249 1.90287 1.97534 1.90240 1.91700 1.87662 1.88702 2.11063 2.10908 2.06341 2.16861 2.10179 2.01127 1.91972 1.93639 1.91542 1.90565 1.90618 1.87985 1.91769 1.90219 1.94860 1.90732 1.90110 1.88634 2.08026 2.16110 2.04173 1.94872 1.93705 1.93196 1.88411 1.88095 1.87841 1.95916 1.92725 1.92851 1.88688 1.87896 1.88049 2.13594 2.09534 2.05185 1.94216 1.91419 1.84079 1.91141 1.93912 1.91510 1.94083 1.84197 1.91496 1.94081 1.90951 1.91483 2.09318 2.09283 2.09704 2.09753 2.08183 2.10382 2.12865 2.09659 2.05767 2.09493 2.07723 2.11094 2.11559 2.06612 2.10143 2.10350 2.09054 2.08912 2.08377 2.10500 2.09435 1.00734 -1.11028 3.11180 -1.01131 -3.11779 1.10357 1.34438 -0.81600 -2.84848 -2.74168 1.38113 -0.65135 -3.05277 1.12010 -0.95526 1.00548 -1.10483 3.10299 3.04296 0.95350 -1.12899 -1.00893 -3.09839 1.10231 -0.96317 1.15566 -3.08555 3.10995 -1.05441 0.98757 1.06274 -3.10162 -1.05964 -0.88973 -3.04920 1.23885 1.30945 -0.85001 -2.84515 -2.86384 1.25987 -0.73526 -2.96939 0.18447 1.12281 -2.00652 -0.98015 2.17371 1.14975 -1.93257 -3.07811 0.12276 -0.92868 2.27219 -3.07787 -0.90773 1.13774 1.05638 -3.05666 -1.01119 -0.97806 1.19208 -3.04564 2.82794 -1.31627 0.78414 -1.27934 0.85965 2.96005 0.70539 2.84437 -1.33841 -1.04555 3.13463 1.04997 3.06398 0.96097 -1.12368 1.01454 -1.08847 3.11006 1.06067 -3.11568 -1.03695 -3.09141 -0.98457 1.09416 -1.04846 1.05837 3.13710 -3.07942 0.07804 0.05023 -3.07550 3.09142 -0.03872 -0.03824 3.11481 -1.01327 1.10597 -3.05881 1.11541 -3.04854 -0.93013 -3.11637 -0.99713 1.12128 1.02177 3.06900 -1.09629 3.10810 -1.12785 0.99003 -1.11782 0.92942 3.04730 -0.02665 3.13200 3.10015 -0.02438 -3.14013 0.02735 0.01700 -3.09870 0.00076 -3.13514 3.13117 -0.00473 -0.01096 -3.13862 3.11353 -0.01413 0.01221 -3.13915 -3.11229 0.01954 0.02438 -3.13142 -3.12298 0.00440 0.00312 -3.13170 3.11938 -0.01544 0.00845 3.13810 -3.12319 0.00647 -0.01626 3.13719 3.11856 -0.01116 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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0.00025 0.00028 0.00004 -0.00008 -0.00023 -0.00007 0.00004 -0.00005 -0.00001 -0.00014 -0.00009 0.00026 0.00005 -0.00041 0.00013 0.00021 0.00007 -0.00012 0.00011 0.00012 0.00000 -0.00012 -0.00004 -0.00004 0.00011 0.00000 0.00003 0.00001 0.00001 -0.00013 0.00009 0.00000 0.00007 0.00002 -0.00006 -0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00010 -0.00015 0.00007 0.00002 0.00003 -0.00001 -0.00008 0.00006 0.00006 0.00013 -0.00015 0.00010 -0.00014 0.00005 0.00007 -0.00008 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00004 0.00006 -0.00004 -0.00005 0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00010 -0.00005 -0.00075 -0.00059 -0.00056 -0.00095 -0.00079 -0.00076 -0.00018 -0.00020 -0.00033 0.00002 0.00000 -0.00013 0.00011 0.00014 0.00006 -0.00004 -0.00002 -0.00010 0.00043 0.00074 0.00085 0.00000 0.00030 0.00042 0.00049 0.00079 0.00091 -0.00042 -0.00036 -0.00038 -0.00024 -0.00018 -0.00020 -0.00065 -0.00059 -0.00061 -0.00011 -0.00018 -0.00050 -0.00057 -0.00027 -0.00034 -0.00157 -0.00188 -0.00130 -0.00162 -0.00126 -0.00158 -0.00072 -0.00084 -0.00069 -0.00072 -0.00084 -0.00069 -0.00114 -0.00126 -0.00110 0.00184 0.00172 0.00209 0.00190 0.00178 0.00216 0.00181 0.00169 0.00206 -0.00156 -0.00168 -0.00168 -0.00150 -0.00161 -0.00161 -0.00160 -0.00171 -0.00172 -0.00378 -0.00378 -0.00398 -0.00417 -0.00417 -0.00437 -0.00421 -0.00421 -0.00441 0.00007 0.00023 0.00015 0.00030 0.00006 0.00021 -0.00001 0.00014 -0.00006 -0.00009 -0.00011 -0.00002 -0.00005 -0.00007 0.00001 -0.00002 -0.00004 0.00009 0.00020 0.00015 0.00015 0.00026 0.00021 0.00010 0.00021 0.00016 -0.00016 -0.00005 -0.00030 -0.00019 -0.00007 -0.00003 0.00007 0.00012 -0.00012 0.00000 -0.00027 -0.00014 0.00002 0.00005 -0.00008 -0.00006 0.00018 0.00015 0.00028 0.00026 0.00012 0.00009 -0.00001 -0.00004 0.00007 0.00006 0.00003 0.00002 -0.00003 -0.00010 -0.00001 -0.00008 -0.00009 -0.00002 -0.00008 -0.00001 2.78377 2.78162 2.36435 2.79838 2.81221 2.80937 2.97051 2.97220 2.93438 2.94145 2.91822 2.08688 2.08920 2.94051 2.09041 2.09931 2.11873 2.08959 2.92885 2.92574 2.09589 2.74775 2.64807 2.12404 2.90474 2.11466 2.08752 2.90554 2.09131 2.11515 2.74704 2.71796 2.09156 2.08949 2.09243 2.08255 2.09046 2.09227 2.69823 2.06397 2.10028 2.08329 2.08371 2.10065 2.70733 2.71133 2.62975 2.06993 2.63828 2.06756 2.07184 2.63495 2.07247 2.69977 2.07016 2.06978 1.91139 1.98172 1.97020 1.91730 1.93392 1.94876 1.80938 1.96879 1.89164 1.90345 1.99193 1.93102 1.87196 1.87663 1.91256 1.87677 2.07051 1.90961 1.86777 1.87585 1.87974 1.84842 1.94387 1.94450 1.87219 1.92715 1.91075 1.86253 1.90246 1.97547 1.90261 1.91707 1.87650 1.88713 2.11075 2.10908 2.06329 2.16856 2.10174 2.01138 1.91972 1.93642 1.91542 1.90566 1.90605 1.87993 1.91769 1.90226 1.94863 1.90726 1.90104 1.88636 2.08027 2.16107 2.04174 1.94866 1.93715 1.93181 1.88417 1.88097 1.87844 1.95915 1.92716 1.92857 1.88694 1.87908 1.88034 2.13604 2.09520 2.05189 1.94223 1.91411 1.84080 1.91144 1.93910 1.91508 1.94085 1.84201 1.91491 1.94087 1.90947 1.91477 2.09322 2.09284 2.09701 2.09752 2.08179 2.10386 2.12861 2.09666 2.05764 2.09491 2.07724 2.11095 2.11559 2.06613 2.10143 2.10355 2.09049 2.08912 2.08375 2.10501 2.09436 1.00733 -1.11032 3.11182 -1.01129 -3.11790 1.10352 1.34363 -0.81659 -2.84903 -2.74263 1.38034 -0.65211 -3.05295 1.11990 -0.95559 1.00550 -1.10483 3.10286 3.04307 0.95364 -1.12893 -1.00898 -3.09841 1.10221 -0.96274 1.15639 -3.08470 3.10995 -1.05411 0.98799 1.06323 -3.10082 -1.05873 -0.89015 -3.04956 1.23847 1.30921 -0.85020 -2.84535 -2.86449 1.25928 -0.73587 -2.96950 0.18428 1.12232 -2.00709 -0.98042 2.17337 1.14818 -1.93446 -3.07941 0.12114 -0.92994 2.27061 -3.07860 -0.90857 1.13705 1.05566 -3.05750 -1.01188 -0.97920 1.19083 -3.04674 2.82978 -1.31455 0.78623 -1.27743 0.86143 2.96221 0.70720 2.84606 -1.33635 -1.04712 3.13295 1.04829 3.06248 0.95936 -1.12530 1.01294 -1.09018 3.10835 1.05689 -3.11945 -1.04093 -3.09558 -0.98874 1.08979 -1.05268 1.05417 3.13269 -3.07934 0.07827 0.05037 -3.07520 3.09148 -0.03851 -0.03825 3.11495 -1.01333 1.10588 -3.05892 1.11538 -3.04859 -0.93020 -3.11636 -0.99715 1.12124 1.02186 3.06921 -1.09614 3.10824 -1.12759 0.99024 -1.11772 0.92963 3.04746 -0.02681 3.13195 3.09985 -0.02457 -3.14020 0.02732 0.01708 -3.09858 0.00064 -3.13513 3.13090 -0.00487 -0.01094 -3.13857 3.11345 -0.01418 0.01238 -3.13900 -3.11200 0.01980 0.02450 -3.13133 -3.12299 0.00436 0.00319 -3.13164 3.11941 -0.01542 0.00841 3.13799 -3.12320 0.00638 -0.01636 3.13718 3.11848 -0.01117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.008174 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.379358e-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 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 18 10 7 11 12 5 6 9 10 7 26 27 8 28 29 30 31 14 15 32 13 16 33 17 34 35 18 36 37 19 21 38 39 40 41 42 43 20 44 45 46 47 48 22 23 22 49 24 50 51 25 52 25 53 54 1.4731 1.472 1.2512 1.4807 1.4882 1.4867 1.572 1.5728 1.5528 1.5565 1.5443 1.1043 1.1056 1.5561 1.1062 1.1109 1.1212 1.1058 1.5499 1.5483 1.1091 1.454 1.4013 1.124 1.5372 1.119 1.1047 1.5375 1.1067 1.1193 1.4537 1.4383 1.1068 1.1057 1.1073 1.1021 1.1062 1.1072 1.4279 1.0922 1.1114 1.1024 1.1026 1.1116 1.4327 1.4348 1.3916 1.0954 1.3961 1.0941 1.0964 1.3944 1.0967 1.4287 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 17 7 7 11 5 5 5 6 6 9 4 4 4 7 7 26 4 4 4 8 8 28 3 3 3 5 5 30 6 6 6 14 14 15 4 4 13 2 2 4 3 3 3 17 17 34 3 3 3 18 18 36 9 9 19 8 8 8 38 38 39 8 8 8 41 41 42 9 9 20 1 1 1 11 11 45 1 1 1 12 12 47 13 13 22 16 16 22 13 13 24 19 19 20 19 19 25 21 21 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 12 12 6 9 10 9 10 10 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 14 15 32 15 32 32 13 16 16 4 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 21 21 38 39 40 39 40 40 41 42 43 42 43 43 20 44 44 11 45 46 45 46 46 12 47 48 47 48 48 22 23 23 22 49 49 24 50 50 20 51 51 25 52 52 25 53 53 24 54 54 109.5199 113.5452 112.8894 109.8576 110.7933 111.6649 103.6611 112.7862 108.3891 109.0835 114.1357 110.6491 107.2644 107.5008 109.5923 107.5166 118.6156 109.4105 107.0201 107.4915 107.7051 105.9044 111.3783 111.4123 107.2766 110.4227 109.4629 106.7127 109.0264 113.1786 108.9993 109.8361 107.5223 108.1183 120.9302 120.8414 118.2248 124.2519 120.4234 115.2374 109.9918 110.947 109.7453 109.1858 109.2159 107.7072 109.8756 108.9874 111.6467 109.2816 108.9251 108.0795 119.1899 123.8219 116.9823 111.6532 110.9849 110.693 107.9513 107.7702 107.6249 112.2515 110.4231 110.4957 108.1104 107.6563 107.7439 122.3806 120.0542 117.5621 111.2778 109.675 105.4694 109.5156 111.1032 109.7274 111.2012 105.537 109.7189 111.2 109.4069 109.7114 119.9307 119.9104 120.1517 120.1795 119.2799 120.5398 121.9626 120.1256 117.8959 120.0309 119.0164 120.9478 121.2144 118.38 120.4032 120.5218 119.7791 119.698 119.3914 120.6075 119.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 15 15 15 32 32 32 6 6 6 14 14 14 32 32 32 4 4 16 16 4 4 13 13 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 21 21 9 9 19 19 9 9 44 44 13 13 23 23 13 13 22 22 16 16 49 49 13 13 50 50 19 19 52 52 21 21 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 11 45 46 12 47 48 5 30 31 5 30 31 17 34 35 17 34 35 18 36 37 18 36 37 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 13 16 13 16 13 16 2 33 2 33 2 33 3 30 31 3 30 31 3 30 31 14 15 32 14 15 32 14 15 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 21 19 21 20 44 20 44 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 22 23 22 23 24 50 24 50 22 49 22 49 20 51 20 51 25 52 25 52 19 51 19 51 25 53 25 53 24 54 24 54 23 54 23 57.7164 -63.6142 178.2929 -57.9437 -178.6363 63.2298 77.0274 -46.7534 -163.2056 -157.0865 79.1327 -37.3196 -174.9111 64.177 -54.7324 57.6097 -63.3022 177.7884 174.3487 54.6314 -64.6862 -57.8077 -177.5249 63.1575 -55.1856 66.2142 -176.789 178.1869 -60.4133 56.5835 60.8907 -177.7095 -60.7127 -50.9779 -174.7064 70.9808 75.0262 -48.7023 -163.0151 -164.086 72.1855 -42.1273 -170.1333 10.5692 64.3325 -114.9649 -56.1584 124.5442 65.8757 -110.7283 -176.3626 7.0334 -53.2093 130.1867 -176.3492 -52.0089 65.1876 60.5262 -175.1336 -57.9371 -56.0389 68.3013 -174.5022 162.0288 -75.4165 44.9279 -73.3005 49.2542 169.5986 40.4157 162.9704 -76.6852 -59.9057 179.6009 60.159 175.5529 55.0595 -64.3824 58.1288 -62.3647 178.1935 60.7722 -178.5151 -59.4129 -177.1245 -56.4117 62.6905 -60.0725 60.6402 179.7424 -176.4376 4.4713 2.8778 -176.2133 177.1253 -2.2183 -2.1908 178.4657 -58.0563 63.3674 -175.257 63.908 -174.6683 -53.2926 -178.5549 -57.1312 64.2444 58.5431 175.841 -62.8131 178.0809 -64.6212 56.7248 -64.0462 53.2518 174.5977 -1.527 179.4505 177.6256 -1.3968 -179.9162 1.5671 0.9743 -177.5425 0.0436 -179.6301 179.4027 -0.271 -0.6279 -179.8296 178.3921 -0.8095 0.6994 -179.86 -178.3208 1.1197 1.3968 -179.4172 -178.9336 0.2524 0.179 -179.4332 178.7274 -0.8848 0.4839 179.7998 -178.9454 0.3705 -0.9319 179.748 178.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 310.2408999999998 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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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.4238 -2.5557 1.1751 3.7131 -157.2001 -148.6909 -149.6773 8.3169 -4.2683 10.6542 -5.3440 3.1653 2.1788 8.3169 -4.2683 10.6542 263.8371 26.1138 -5.9617 1.4239 -12.9199 -6.7033 25.7321 0.1765 10.1983 17.5106 -11451.4891 -2342.8497 -1412.7795 389.0240 -266.3069 -173.4033 101.0983 -60.3443 142.1262 -2061.5983 -1966.3970 -604.5674 108.5488 23.5545 -43.5009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,25,24,20,23,22,21,16,5,7,11,12,17,18,6,10,8,19,13,9,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s4;s2s4;s3;s3;s9;s8;s8;s9;s1s11;s1s12;s13;s16;s13;s19s20;s19;s21;s23s24;s5;s5;s6;s6;s7;s7;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3984515 0.1100520 0.1030925 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= 293 293 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18605 LenP2D= 57288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 292 293 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.01624773925 -1059.10562308506 -0.089375345808 -1059.35291679099 -0.247293705933 -1058.17196734459 1.180949446396 -1059.30027054071 -1.128303196120 -1059.45264469753 -0.152374156814 -1059.45473422559 -0.002089528065 -1059.45542507048 -0.000690844891 -1059.45551777567 -0.000092705190 -1059.45532493756 0.000192838116 -1059.45533215750 -0.000007219942 -1059.45532738211 0.000004775387 -1059.45533483711 -0.000007454995 -1059.45533507858 -0.000000241474 -1059.45533508048 -0.000000001894 -1059.45533508074 -0.000000000261 -1059.45533508080 -0.000000000067 -1059.45533508080 0.000000000003 -1059.45533508 18 1.054952675922e+03 -6.947401888595e+03 2.591666862888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 9.53587434e-01 -1.00549608e+00 4.62332334e-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 52 53 54 8 8 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 1 1 1 -0.016380721 0.004667573 -0.009405071 -0.023448790 0.058256052 -0.023385013 0.000892756 -0.008641990 -0.017225103 -0.000908215 -0.001954216 -0.004692540 0.000295644 0.005193705 0.005071937 -0.000250880 -0.006672221 -0.005383253 -0.002061518 0.000899993 0.014388859 -0.003475385 0.000343066 0.002228819 0.002064156 -0.004161275 -0.007732557 0.016985132 -0.044768599 0.024197933 0.006256092 0.005278155 0.011580828 0.001797303 -0.000215840 0.012068498 -0.008758896 -0.006364062 -0.004422479 -0.001623284 -0.000292205 0.004622023 0.003395463 0.005642281 0.005066530 -0.004950761 0.010280304 0.014016196 0.000366932 0.007660830 -0.006698804 -0.005148506 -0.008315900 -0.004641387 0.013119705 0.009847484 0.009052823 -0.014164578 0.000534288 0.008793312 -0.016517150 -0.002757614 0.000101187 0.014285204 0.000667471 -0.006366955 -0.004872418 0.007805686 0.012338418 0.014491377 -0.000668046 -0.006351386 0.007220362 -0.007172660 -0.013347020 -0.003319256 -0.000021774 -0.005568620 0.002094883 -0.005649181 -0.000780435 -0.004172538 -0.002104170 0.003958438 -0.000985316 0.000308401 -0.000025387 -0.002221256 0.001290673 -0.003389206 -0.003432627 0.004349862 0.000678357 0.004657760 -0.006017526 -0.003642481 0.002617353 -0.008299101 -0.009215251 -0.001609311 -0.003321101 -0.002640100 -0.004851551 -0.001711247 -0.000752697 -0.000116162 0.001959167 -0.000329071 -0.000198061 0.001875165 -0.003995682 -0.007468240 0.000611643 -0.003317191 0.000180636 -0.002661068 0.006367499 0.004510564 -0.003608951 -0.005444136 0.001798482 0.002495669 0.000417107 -0.001124064 -0.003002495 0.006921889 0.002872871 -0.005581142 -0.005668244 -0.000577522 0.000314615 -0.002166077 0.005203741 0.002161160 0.003627500 0.006430738 0.003482383 0.001899041 0.002674144 -0.006101703 0.003533651 0.003176759 -0.003865587 0.004473350 -0.000129525 0.002272336 0.003548327 0.003912351 0.002794750 -0.002593954 0.003754855 0.002801540 0.002092437 0.002979395 0.002526296 0.002448988 0.000024727 -0.003050993 -0.003438789 0.004707145 0.000660116 -0.000875052 0.058256052 0.008878605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.47270677588 -1059.47270891411 -0.000002138233 -1059.47274585247 -0.000036938357 -1059.47275185446 -0.000006001991 -1059.47274814205 0.000003712409 -1059.47275316028 -0.000005018228 -1059.47275339010 -0.000000229823 -1059.47275339726 -0.000000007156 -1059.47275339726 -0.000000000002 -1059.47275339745 -0.000000000189 -1059.47275339747 -0.000000000015 -1059.47275340 11 1.053995508751e+03 -6.891717638799e+03 2.564362648825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V -18.769059 -18.757715 -13.998993 -9.990289 -9.939559 -9.938371 -9.935690 -9.928419 -9.925046 -9.923448 -9.922251 -9.921653 -9.919732 -9.910671 -9.909960 -9.909668 -9.909312 -9.908602 -9.907792 -9.907457 -9.905409 -9.904365 -9.902154 -9.885957 -9.877175 -0.962810 -0.931309 -0.844086 -0.800717 -0.765214 -0.744803 -0.717937 -0.701795 -0.698641 -0.675574 -0.669676 -0.650884 -0.618989 -0.612315 -0.589774 -0.587279 -0.569874 -0.564707 -0.547672 -0.538780 -0.504804 -0.503372 -0.495363 -0.463349 -0.457706 -0.450301 -0.445761 -0.441722 -0.421196 -0.419791 -0.416546 -0.413734 -0.405833 -0.394844 -0.391174 -0.388573 -0.381191 -0.375127 -0.372687 -0.369111 -0.364244 -0.358783 -0.353276 -0.350030 -0.345125 -0.338472 -0.335212 -0.329665 -0.328484 -0.318926 -0.317253 -0.314505 -0.309939 -0.301454 -0.297257 -0.293292 -0.291181 -0.287138 -0.278194 -0.275911 -0.255943 -0.252124 -0.225000 -0.208686 -0.202872 -0.195188 -0.174005 -0.081474 -0.074313 -0.045054 -0.012345 0.043235 0.048798 0.063851 0.077592 0.081094 0.086065 0.092073 0.096660 0.100935 0.103543 0.106218 0.109345 0.113699 0.115827 0.119392 0.123703 0.125785 0.128427 0.133867 0.136506 0.143009 0.144657 0.146573 0.150456 0.152989 0.156847 0.160671 0.166523 0.170728 0.171307 0.177154 0.182144 0.185864 0.188037 0.190128 0.193597 0.195465 0.197785 0.202650 0.207581 0.212712 0.215502 0.217165 0.220906 0.226204 0.229748 0.238167 0.241062 0.246712 0.251103 0.260173 0.264803 0.272965 0.277148 0.280057 0.285478 0.294590 0.298748 0.301439 0.308052 0.310118 0.317533 0.322731 0.326627 0.332314 0.333591 0.335829 0.339119 0.346562 0.353158 0.356191 0.359695 0.363993 0.366686 0.372012 0.374824 0.377059 0.381573 0.384635 0.389967 0.392992 0.397704 0.405164 0.409166 0.410204 0.424213 0.427523 0.430217 0.439472 0.443757 0.448011 0.451555 0.457137 0.464124 0.472262 0.474649 0.483699 0.487791 0.496589 0.505606 0.512679 0.517098 0.526845 0.535340 0.546468 0.558133 0.577310 0.583322 0.596277 0.602373 0.607132 0.616259 0.624055 0.632174 0.642598 0.660400 0.673757 0.686183 0.699791 0.712619 0.728627 0.749907 0.760891 0.778745 0.781702 0.795662 0.813639 0.833737 0.843843 0.857461 0.875550 0.886493 0.892266 0.898487 0.903885 0.911528 0.929675 0.941429 0.956354 0.960350 0.970829 0.975214 0.979860 0.985287 0.992724 1.004560 1.017627 1.023458 1.031989 1.050163 1.051018 1.066664 1.072462 1.081525 1.089277 1.102170 1.118299 1.124438 1.132953 1.137033 1.145284 1.152142 1.153771 1.175834 1.183049 1.186073 1.191620 1.218216 1.231316 1.256759 1.260721 1.275988 1.285708 1.295998 1.316898 1.344490 1.367731 1.396927 1.408470 1.438937 1.480706 1.487830 1.502611 1.536473 1.590820 1.709429 1.769028 22.312326 22.471249 22.478653 22.510807 22.528019 22.553459 22.572509 22.577287 22.584963 22.603105 22.634497 22.642696 22.651150 22.654447 22.676374 22.685796 22.690852 22.707494 22.740827 22.759441 22.779271 22.804743 31.545335 41.523864 41.556603 29.116457 29.118327 22.049172 15.954633 15.958419 15.958476 15.957669 15.957264 15.957408 15.954375 15.953221 15.957260 15.953303 15.954807 15.954942 15.953773 15.954613 15.954486 15.954281 15.959775 15.953522 15.955897 15.956520 15.956926 15.956617 2.675106 2.388385 1.817882 1.464642 1.422136 1.479678 1.411530 1.532270 1.509145 1.615824 1.599964 1.576529 1.541961 1.347077 1.543236 1.539144 1.508228 1.462245 1.512353 1.409770 1.347116 1.379294 1.264628 1.249348 1.210041 1.300143 1.120948 1.149628 1.420196 1.118595 1.154705 1.211981 1.177461 1.193410 1.434758 1.220076 1.301253 1.247314 1.299829 1.650131 1.437612 1.355048 1.236675 1.101012 1.461725 1.163071 1.390285 1.327930 1.335142 1.295586 1.205094 1.267831 1.383050 1.142739 1.419356 1.337939 1.307564 1.257260 1.396273 1.300646 2.029653 1.220495 1.177632 2.068344 2.228546 1.338255 1.692890 2.024490 1.398550 1.429999 1.455233 1.573655 1.823785 1.201512 1.161820 1.193580 1.132858 1.218560 1.360454 1.246798 1.200249 1.357529 1.225321 1.246432 1.446851 1.472036 1.202239 1.239793 1.166145 1.192726 1.249065 1.318080 1.323533 1.317680 1.323836 1.293434 1.519230 1.219887 1.113403 1.378609 1.199328 1.194513 1.335092 1.445164 1.388790 1.348802 1.201294 1.390427 1.442256 1.230323 1.229473 1.347466 1.291249 1.450411 1.556099 1.234773 1.308073 1.426820 1.551649 1.279651 1.351523 1.434847 1.517551 1.766115 1.471886 1.433955 1.441179 1.720116 1.448831 1.786606 1.598906 1.869415 1.678653 1.677142 1.758509 1.643023 1.751860 1.595467 1.715047 1.691856 1.610870 1.928459 1.640842 1.691613 1.598706 2.190281 2.021721 1.935988 1.702396 1.637200 1.934936 2.166148 1.649172 2.189722 1.967447 1.972779 2.183707 2.044747 1.692148 2.102708 2.126688 2.106264 2.043980 2.360451 2.104990 1.998216 1.909421 2.139775 2.211480 2.123789 2.064533 1.958441 2.043538 2.023329 2.036255 2.170828 2.092906 1.873486 2.297616 2.288602 2.129911 2.210561 2.169895 2.100937 2.418055 2.816467 2.307192 2.248715 2.470122 2.744279 2.638737 2.480676 2.265659 2.460255 2.220639 2.188208 2.530757 2.290434 2.428116 2.726885 2.785524 2.678366 2.850383 2.880912 2.745938 2.806023 2.846148 2.916398 2.864453 2.944368 2.989540 2.854341 2.852026 2.919908 2.956200 3.015422 2.914266 2.858118 2.779839 2.904096 2.682112 2.813078 2.759094 2.764385 2.889119 2.858366 2.683741 2.654946 2.715969 2.670831 2.789250 2.674167 2.683238 2.628339 2.700883 2.739243 2.690993 2.627303 2.734513 2.930053 2.737167 2.860483 2.697511 2.891441 2.900266 3.152415 2.815303 2.862335 3.201187 2.954345 2.966174 2.904641 2.972963 2.941502 3.724056 3.317368 5.160436 5.145101 57.408936 57.405423 57.404383 57.403161 57.408334 57.411532 57.400532 57.402998 57.404941 57.389127 57.407543 57.393922 57.390620 57.402740 57.394258 57.385788 57.389089 57.404596 57.404674 57.397658 57.390352 57.381477 80.071500 105.847453 105.841100 1.053995508751D+03 PT36865.600S 2017-11-13T18:15:41.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85942 0.94559 0.88270 1.14663 0.98752 1.29948 0.36646 0.16595 0.44903 1.13247 0.85916 0.97805 0.83622 0.98817 1.08448 1.32381 0.31197 0.21422 0.40275 1.15953 0.83072 0.83822 0.79503 0.89056 0.89382 1.18529 0.07689 0.04646 0.38256 1.17430 0.81375 0.71843 0.59164 0.87314 0.87495 0.86193 0.00399 -0.07601 -0.01277 1.17427 0.81405 0.71828 0.68934 0.84131 0.92027 0.90319 0.06670 0.20602 0.18465 1.17427 0.81401 0.71629 0.71946 0.92849 0.85502 0.88224 0.19333 0.09080 0.16066 1.17433 0.81405 0.72606 0.68214 0.81043 0.90992 0.90716 0.03236 0.15188 0.21227 1.17432 0.81413 0.72515 0.54128 0.87657 0.87631 0.86118 0.03952 0.02585 0.07376 1.17435 0.81369 0.75091 0.39663 0.89127 0.82574 0.87980 -0.21794 0.07977 -0.02124 1.17463 0.81370 0.79731 0.50468 0.69550 0.85085 0.94230 0.15339 0.10304 0.14426 1.17432 0.81418 0.73331 0.61876 0.91221 0.81905 0.90547 0.09805 0.09206 0.16692 1.17434 0.81418 0.73405 0.61050 0.83483 0.86897 0.92856 0.06064 0.14126 0.18421 1.17430 0.81365 0.74837 0.48716 0.91405 0.83969 0.87267 -0.07609 0.06226 0.02637 1.17424 0.81424 0.72673 0.69515 0.91098 0.88213 0.92381 0.21599 0.15614 0.24414 1.17422 0.81425 0.72584 0.69326 0.87561 0.93234 0.91444 0.13985 0.24409 0.21250 1.17432 0.81395 0.74915 0.57068 0.93832 0.81965 0.88262 0.17540 0.17637 0.10829 1.17438 0.81415 0.74650 0.60376 0.80159 0.84572 0.95245 0.07824 0.12380 0.19328 1.17438 0.81414 0.74654 0.60059 0.92521 0.75579 0.91835 0.15060 0.07228 0.16648 1.17432 0.81375 0.75524 0.43998 0.91671 0.82984 0.87605 -0.19359 0.02086 -0.03275 1.17436 0.81404 0.75110 0.53676 0.92124 0.81892 0.88914 -0.00667 0.20394 0.18352 1.17432 0.81388 0.75426 0.50618 0.93655 0.84214 0.86141 0.07564 0.20594 0.14711 1.17434 0.81394 0.75237 0.56295 0.93715 0.82575 0.86990 0.19349 0.20045 0.14337 1.17435 0.81394 0.75313 0.55111 0.91210 0.83591 0.88060 0.12036 0.22346 0.17853 1.17436 0.81405 0.75163 0.54644 0.92063 0.83200 0.87587 0.03573 0.17874 0.19844 1.17437 0.81410 0.75349 0.53255 0.92884 0.82509 0.87272 0.14552 0.12429 0.07596 0.51309 0.27514 0.50967 0.23632 0.51631 0.27158 0.51720 0.26261 0.51589 0.27139 0.51575 0.26865 0.51467 0.28189 0.52140 0.30611 0.51155 0.28516 0.51200 0.27529 0.51296 0.27978 0.51262 0.29264 0.51739 0.27135 0.51501 0.26411 0.51521 0.26656 0.51461 0.23231 0.51594 0.27043 0.51508 0.27904 0.52053 0.22492 0.51568 0.28964 0.51567 0.26992 0.51608 0.27217 0.51544 0.29071 0.51932 0.24989 0.52138 0.27257 0.51922 0.23705 0.51913 0.23728 0.51951 0.24753 0.51918 0.24627 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 52 53 54 O O 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 H H H -0.235122 -0.131298 -0.099082 0.176667 -0.518082 -0.534578 -0.420601 -0.008079 0.427025 -0.179665 -0.334340 -0.351523 0.137593 -0.743551 -0.726388 -0.408730 -0.333870 -0.324355 0.399572 -0.286357 -0.317449 -0.473727 -0.443496 -0.327888 -0.246922 0.211780 0.254010 0.212111 0.220184 0.212726 0.215604 0.203449 0.172497 0.203285 0.212718 0.207257 0.194743 0.211267 0.220876 0.218235 0.253088 0.213627 0.205874 0.254543 0.194684 0.214404 0.211750 0.193849 0.230798 0.206049 0.243732 0.243589 0.232956 0.234557 0.00000 -9.93837 -9.93569 -9.92842 -9.92505 -9.92345 -9.92225 -9.92165 -9.91973 -9.91067 -9.90996 -9.90967 -9.90931 -9.90860 -9.90779 -9.90746 -9.90541 -9.90436 -9.90215 -9.88596 -9.87718 -0.96281 -0.93131 -0.84409 -0.80072 -0.76521 -0.74480 -0.71794 -0.70179 -0.69864 -0.67557 -0.66968 -0.65088 -0.61899 -0.61231 -0.58977 -0.58728 -0.56987 -0.56471 -0.54767 -0.53878 -0.50480 -0.50337 -0.49536 -0.46335 -0.45771 -0.45030 -0.44576 -0.44172 -0.42120 -0.41979 -0.41655 -0.41373 -0.40583 -0.39484 -0.39117 -0.38857 -0.38119 -0.37513 -0.37269 -0.36911 -0.36424 -0.35878 -0.35328 -0.35003 -0.34512 -0.33847 -0.33521 -0.32967 -0.32848 -0.31893 -0.31725 -0.31451 -0.30994 -0.30145 -0.29726 -0.29329 -0.29118 -0.28714 -0.27819 -0.27591 -0.25594 -0.25212 -0.22500 -0.20869 -0.20287 -0.19519 -0.17400 -0.08147 -0.07431 -0.04505 -0.01235 0.04324 0.04880 0.06385 0.07759 0.08109 0.08606 0.09207 0.09666 0.10093 0.10354 0.10622 0.10934 0.11370 0.11583 0.11939 0.12370 0.12579 0.12843 0.13387 0.13651 0.14301 0.14466 0.14657 0.15046 0.15299 0.15685 0.16067 0.16652 0.17073 0.17131 0.17715 0.18214 0.18586 0.18804 0.19013 0.19360 0.19547 0.19778 0.20265 0.20758 0.21271 0.21550 0.21717 0.22091 0.22620 0.22975 0.23817 0.24106 0.24671 0.25110 0.26017 0.26480 0.27297 0.27715 0.28006 0.28548 0.29459 0.29875 0.30144 0.30805 0.31012 0.31753 0.32273 0.32663 0.33231 0.33359 0.33583 0.33912 0.34656 0.35316 0.35619 0.35969 0.36399 0.36669 0.37201 0.37482 0.37706 0.38157 0.38463 0.38997 0.39299 0.39770 0.40516 0.40917 0.41020 0.42421 0.42752 0.43022 0.43947 0.44376 0.44801 0.45156 0.45714 0.46412 0.47226 0.47465 0.48370 0.48779 0.49659 0.50561 0.51268 0.51710 0.52685 0.53534 0.54647 0.55813 0.57731 0.58332 0.59628 0.60237 0.60713 0.61626 0.62405 0.63217 0.64260 0.66040 0.67376 0.68618 0.69979 0.71262 0.72863 0.74991 0.76089 0.77875 0.78170 0.79566 0.81364 0.83374 0.84384 0.85746 0.87555 0.88649 0.89227 0.89849 0.90388 0.91153 0.92968 0.94143 0.95635 0.96035 0.97083 0.97521 0.97986 0.98529 0.99272 1.00456 1.01763 1.02346 1.03199 1.05016 1.05102 1.06666 1.07246 1.08152 1.08928 1.10217 1.11830 1.12444 1.13295 1.13703 1.14528 1.15214 1.15377 1.17583 1.18305 1.18607 1.19162 1.21822 1.23132 1.25676 1.26072 1.27599 1.28571 1.29600 1.31690 1.34449 1.36773 1.39693 1.40847 1.43894 1.48071 1.48783 1.50261 1.53647 1.59082 1.70943 1.76903 22.31233 22.47125 22.47865 22.51081 22.52802 22.55346 22.57251 22.57729 22.58496 22.60310 22.63450 22.64270 22.65115 22.65445 22.67637 22.68580 22.69085 22.70749 22.74083 22.75944 22.77927 22.80474 31.54534 41.52386 41.55660 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 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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|52 H 1S|2S|53 H 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0.87296 0.13501 0.15655 0.06463 0.51388 0.26117 0.51321 0.23475 0.51499 0.25080 0.51504 0.29357 0.51333 0.27908 0.51785 0.25811 0.51918 0.27310 0.51045 0.31303 0.50902 0.29283 0.51472 0.27107 0.51418 0.27614 0.50962 0.29911 0.51189 0.28174 0.51103 0.27072 0.51016 0.27778 0.51265 0.23548 0.51136 0.28218 0.50959 0.28370 0.52073 0.22311 0.51213 0.29558 0.51558 0.26744 0.51577 0.27025 0.51200 0.29617 0.51638 0.25650 0.52002 0.26097 0.51577 0.24441 0.51604 0.24519 0.51643 0.25487 0.51591 0.25345 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 52 53 54 O O 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 H H H -0.245248 -0.154326 -0.090452 0.213943 -0.541126 -0.512854 -0.406031 -0.049851 0.400765 -0.219862 -0.338703 -0.350048 0.158206 -0.716648 -0.707166 -0.420169 -0.325258 -0.318376 0.399093 -0.277255 -0.321958 -0.469942 -0.438211 -0.308802 -0.248493 0.224950 0.252032 0.234204 0.191391 0.207590 0.224044 0.207717 0.176523 0.198150 0.214201 0.209679 0.191274 0.206369 0.218248 0.212064 0.251872 0.206459 0.206712 0.256161 0.192286 0.216982 0.213985 0.191827 0.227116 0.219005 0.239822 0.238775 0.228695 0.230639 0.00000 6.46742026e-01 -1.11585365e+00 6.08637948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6439 -2.8362 1.5470 3.6249 -157.3587 -149.2172 -150.9097 7.0193 -2.8055 11.2786 -4.8635 3.2780 1.5855 7.0193 -2.8055 11.2786 279.1206 22.4013 -2.4345 -13.5801 -16.6626 -2.4205 20.8900 -3.6045 16.3727 22.6062 -11760.0353 -2425.5881 -1507.8672 315.9964 -167.9067 -234.4850 85.1421 2.3610 144.0318 -2099.2985 -2005.6263 -629.6103 98.2997 50.6355 -59.4204 0 -1059.4727534 5.257E-9 1.936E-5 -3.6158966,2.437083,1.1788136,5.2186492,-2.0858568,8.3853457 C01 [X(C22H29N1O2)] 0.646742 -1.1158536 0.6086379 @ 0.000002917 -0.000008619 0.000020572 0.000018199 -0.000011009 0.000010976 -0.000023118 0.000025711 0.000023602 -0.000030779 -0.000036741 0.000031680 -0.000040495 0.000025797 0.000014679 -0.000020531 -0.000030671 -0.000015609 0.000072733 -0.000007973 -0.000066540 0.000039432 0.000008510 0.000029285 -0.000039912 -0.000000507 -0.000035664 -0.000025351 0.000011646 -0.000025998 -0.000006606 -0.000022679 0.000001647 0.000017278 0.000010183 -0.000006004 0.000042267 0.000002554 0.000004029 -0.000002244 -0.000007863 -0.000021401 0.000012593 0.000015067 -0.000010366 0.000062112 0.000053403 0.000052098 0.000014223 -0.000025564 0.000001613 0.000005809 0.000009162 -0.000024351 -0.000012744 -0.000002722 -0.000001259 -0.000022912 -0.000010046 -0.000015131 -0.000040939 0.000007932 0.000009573 0.000001596 -0.000000386 -0.000001499 -0.000008372 0.000008740 0.000007006 0.000022552 0.000029630 0.000024086 -0.000010587 -0.000004694 -0.000012850 0.000038879 0.000012828 0.000012304 -0.000003279 -0.000010728 -0.000032671 0.000009423 -0.000010868 0.000005306 -0.000010790 0.000014630 -0.000003541 -0.000003822 0.000003027 0.000030270 -0.000010911 -0.000007645 -0.000000649 -0.000019210 -0.000047907 0.000006812 0.000028279 0.000027956 0.000012686 -0.000006055 0.000000975 0.000004323 -0.000008301 0.000003403 0.000008943 -0.000007620 -0.000009626 -0.000000791 -0.000002187 -0.000002043 -0.000002162 0.000012021 0.000008703 0.000001397 0.000011724 0.000001022 -0.000021488 -0.000000555 0.000010491 -0.000007623 0.000004128 -0.000001738 -0.000018991 0.000006265 0.000006306 -0.000017715 -0.000016409 -0.000014929 0.000014772 -0.000002892 -0.000017914 -0.000000134 -0.000010230 -0.000011654 0.000004154 -0.000005438 -0.000003180 0.000003806 -0.000005590 -0.000005768 0.000004814 -0.000003291 -0.000002998 0.000004125 -0.000005306 -0.000009637 -0.000004291 0.000011410 0.000012339 0.000000604 -0.000009188 -0.000004060 0.000000173 -0.000006951 -0.000002396 0.000000325 0.000000011 0.000013180 0.000000076 -0.000011237 0.000009367 0.000000991 310.2408999999998 AuxInfo=1/0/N:14,15,25,24,20,23,22,21,16,5,7,11,12,17,18,6,10,8,19,13,9,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s4;s2s4;s3;s3;s9;s8;s8;s9;s1s11;s1s12;s13;s16;s13;s19s20;s19;s21;s23s24;s5;s5;s6;s6;s7;s7;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000207493 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,25,24,20,23,22,21,16,5,7,11,12,17,18,6,10,8,19,13,9,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s4;s2s4;s3;s3;s9;s8;s8;s9;s1s11;s1s12;s13;s16;s13;s19s20;s19;s21;s23s24;s5;s5;s6;s6;s7;s7;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5737.inp" -scrdir="/scratch/" chk=000207493-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 000207493 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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| 0.000397 0.000089 0.064416 0.023594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.122896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.8867449659 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 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 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,25,24,20,23,22,21,16,5,7,11,12,17,18,6,10,8,19,13,9,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s4;s2s4;s3;s3;s9;s8;s8;s9;s1s11;s1s12;s13;s16;s13;s19s20;s19;s21;s23s24;s5;s5;s6;s6;s7;s7;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3984515 0.1100520 0.1030925 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= 21736 NPrTT= 109423 LenC2= 18605 LenP2D= 57288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 292 293 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.04834829938 -1059.10674941713 -0.058401117751 -1059.33878021791 -0.232030800784 -1058.34083313256 0.997947085349 -1059.36564932387 -1.024816191311 -1059.47214736000 -0.106498036121 -1059.47220935446 -0.000061994464 -1059.47251528278 -0.000305928316 -1059.47258146958 -0.000066186803 -1059.47262493914 -0.000043469561 -1059.47263006878 -0.000005129635 -1059.47262617753 0.000003891240 -1059.47263332661 -0.000007149072 -1059.47263352971 -0.000000203103 -1059.47263353511 -0.000000005401 -1059.47263353539 -0.000000000278 -1059.47263353550 -0.000000000112 -1059.47263353551 -0.000000000005 -1059.47263354 18 1.053996010989e+03 -6.891718170762e+03 2.564362781272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652332 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= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.63D+02 9.94D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.50D+02 2.56D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.90D-01 4.96D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.22D-04 8.25D-04. 89 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.99D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.28D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.43D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 742 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.981 12.024 205.097 17.283 -24.390 228.820 534.413 15.202 354.571 53.670 -78.665 479.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12644.100S 2017-11-13T19:08:37.000+01:00 -18.76905 -18.75771 -13.99899 -9.99027 -9.93956 -9.93836 -9.93566 -9.92842 -9.92505 -9.92343 -9.92224 -9.92165 -9.91974 -9.91067 -9.90996 -9.90967 -9.90931 -9.90861 -9.90780 -9.90746 -9.90541 -9.90435 -9.90214 -9.88596 -9.87718 -0.96281 -0.93130 -0.84408 -0.80072 -0.76521 -0.74481 -0.71794 -0.70179 -0.69864 -0.67557 -0.66968 -0.65088 -0.61899 -0.61232 -0.58977 -0.58728 -0.56987 -0.56470 -0.54767 -0.53878 -0.50480 -0.50337 -0.49536 -0.46335 -0.45770 -0.45030 -0.44576 -0.44172 -0.42119 -0.41979 -0.41654 -0.41373 -0.40583 -0.39484 -0.39117 -0.38857 -0.38119 -0.37513 -0.37269 -0.36911 -0.36424 -0.35878 -0.35327 -0.35004 -0.34513 -0.33847 -0.33521 -0.32967 -0.32849 -0.31893 -0.31725 -0.31451 -0.30994 -0.30146 -0.29726 -0.29329 -0.29118 -0.28714 -0.27820 -0.27591 -0.25594 -0.25212 -0.22499 -0.20868 -0.20287 -0.19519 -0.17401 -0.08147 -0.07432 -0.04505 -0.01234 0.04323 0.04880 0.06385 0.07760 0.08109 0.08607 0.09207 0.09665 0.10094 0.10354 0.10622 0.10934 0.11370 0.11584 0.11939 0.12370 0.12578 0.12843 0.13386 0.13651 0.14301 0.14466 0.14657 0.15047 0.15299 0.15685 0.16067 0.16652 0.17073 0.17131 0.17715 0.18214 0.18587 0.18804 0.19013 0.19360 0.19547 0.19779 0.20264 0.20758 0.21271 0.21549 0.21717 0.22090 0.22620 0.22975 0.23817 0.24107 0.24671 0.25110 0.26018 0.26480 0.27296 0.27713 0.28007 0.28547 0.29460 0.29874 0.30144 0.30805 0.31012 0.31752 0.32274 0.32663 0.33232 0.33359 0.33583 0.33912 0.34656 0.35315 0.35619 0.35969 0.36399 0.36667 0.37201 0.37483 0.37705 0.38153 0.38465 0.38996 0.39300 0.39767 0.40516 0.40918 0.41022 0.42421 0.42754 0.43022 0.43946 0.44377 0.44801 0.45156 0.45713 0.46413 0.47228 0.47464 0.48370 0.48779 0.49655 0.50562 0.51268 0.51710 0.52684 0.53535 0.54648 0.55814 0.57731 0.58328 0.59623 0.60237 0.60713 0.61626 0.62407 0.63218 0.64261 0.66044 0.67378 0.68622 0.69977 0.71262 0.72865 0.74993 0.76090 0.77876 0.78175 0.79565 0.81367 0.83372 0.84386 0.85746 0.87555 0.88650 0.89227 0.89849 0.90390 0.91153 0.92968 0.94146 0.95635 0.96034 0.97084 0.97522 0.97987 0.98530 0.99274 1.00454 1.01760 1.02346 1.03199 1.05017 1.05102 1.06667 1.07247 1.08152 1.08929 1.10217 1.11830 1.12446 1.13294 1.13704 1.14529 1.15215 1.15378 1.17583 1.18305 1.18606 1.19162 1.21822 1.23132 1.25677 1.26073 1.27599 1.28572 1.29601 1.31686 1.34450 1.36774 1.39695 1.40848 1.43895 1.48072 1.48784 1.50260 1.53648 1.59082 1.70942 1.76906 22.31233 22.47125 22.47866 22.51082 22.52803 22.55346 22.57251 22.57729 22.58496 22.60311 22.63449 22.64270 22.65115 22.65445 22.67638 22.68580 22.69086 22.70750 22.74084 22.75944 22.77927 22.80475 31.54533 41.52386 41.55661 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 52 53 54 O O 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 H H H -0.245210 -0.154344 -0.090408 0.215259 -0.541415 -0.513049 -0.406007 -0.049786 0.400323 -0.220125 -0.338725 -0.349938 0.158601 -0.716764 -0.707312 -0.420352 -0.325169 -0.318514 0.398991 -0.277269 -0.321986 -0.469930 -0.438195 -0.308722 -0.248529 0.224976 0.251998 0.234148 0.191313 0.207532 0.224006 0.207696 0.176485 0.198139 0.214170 0.209631 0.191267 0.206384 0.218268 0.212102 0.251883 0.206482 0.206759 0.256159 0.192281 0.216946 0.214002 0.191864 0.227137 0.219010 0.239838 0.238766 0.228662 0.230668 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.245210 -0.154344 -0.090408 0.215259 -0.064440 -0.087588 0.025532 0.157911 0.400323 -0.043640 0.073585 0.050960 0.158601 -0.080010 -0.042188 -0.164193 0.084058 0.087353 0.398991 -0.050132 -0.102976 -0.230093 -0.199429 -0.080061 -0.017861 0.00000 -6.01746889e-01 1.22184093e+00 4.23416944e-01 3.24980982e+02 1.20241415e+01 2.05096640e+02 1.72834347e+01 -2.43896777e+01 2.28819910e+02 -9.0168 -6.8469 -0.0001 0.0002 0.0004 4.0839 17.6004 29.4913 34.6427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7890 29.4646 34.4980 40.6572 44.3247 65.2556 85.1364 101.1991 111.4533 135.6613 160.7655 166.8309 175.8320 200.9655 213.5280 222.9992 239.8606 243.9035 247.5107 269.4692 277.3596 306.3554 316.7049 333.7826 368.8954 389.6255 408.7322 413.8370 419.8476 436.1177 440.3512 467.6201 472.5465 475.4048 507.0825 541.4022 555.0517 569.4242 606.9570 624.8204 676.9580 684.4435 744.9415 761.4484 782.0050 787.2817 788.7144 805.7469 807.4641 813.3870 822.9602 839.8665 855.0995 874.2057 889.0334 908.9376 911.5454 916.3246 934.6616 954.9897 958.1880 960.7436 979.6136 984.4028 991.9674 997.7291 1026.6973 1027.8469 1044.2424 1051.5673 1055.4625 1068.9917 1080.7239 1090.0983 1101.3719 1109.7767 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