Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 13-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 109 110 454 (5D, 7F) def2SVP 108 108 C1[X(C16H10BF6IN3O)] C1[X(C16H10BF6IN3O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 501.89658919999977 0 2 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,26,27,6,30;16,15,17,14,12,13;11/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:38nC3C3C3C3C3NHHHHI0C3C2C3C3C3C3HHHHHC3C3BN2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.1227,-1.9514,1.5851;-2.1839,-2.3345,2.3843;-2.9611,-1.3504,2.9953;-2.6492,-.0123,2.785;-1.5805,.3068,1.9624;-.8367,-.6517,1.3856;-3.8062,-1.6274,3.6282;-2.3925,-3.395,2.5249;-3.237,.7891,3.2305;-1.277,1.3302,1.7401;-.5461,-.6158,-2.4356;-2.963,1.466,-.6065;-2.9047,.1301,-.9473;-3.7863,-.8382,-.5171;-4.8225,-.4228,.3307;-4.9291,.9192,.7041;-4.0079,1.8615,.239;-2.2265,2.1845,-.9761;-3.6912,-1.8834,-.8232;-5.5539,-1.1504,.6928;-5.745,1.2363,1.3576;-4.1033,2.9107,.531;1.899,1.5471,.6242;2.6666,-.8684,.6494;.3779,-.2663,.433;.6897,1.1853,.6212;1.4696,-1.2706,.6487;-.458,-2.6602,1.0892;3.0601,.5847,.4919;4.195,.9457,.3168;3.809,-1.8693,.8343;2.2498,3.0269,.7934;4.5715,-1.9259,-.2548;4.5777,-1.5149,1.8664;1.1586,3.7489,1.0196;2.8431,3.5036,-.2972;3.0742,3.1963,1.829;3.3401,-3.0868,1.0741; /usr/local/CompChem/Gaussian/g16/g16 Output=6_TS_PhI_3.log chk=6_TS_PhI_3.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 1 0 0 0 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 31 31 31 32 32 32 2 6 28 3 8 4 7 5 9 6 10 25 16 12 18 13 25 13 17 18 14 15 19 16 20 17 21 22 26 29 32 27 29 31 26 27 30 33 34 38 35 36 37 1.3826 1.3457 1.0909 1.3949 1.0899 1.39 1.0916 1.3858 1.0892 1.3434 1.0903 1.591 3.0435 2.8927 3.0015 2.8869 3.034 1.3799 1.4012 1.0933 1.3784 1.4018 1.0932 1.397 1.0934 1.3974 1.0923 1.0932 1.2623 1.5139 1.5302 1.2628 1.5136 1.5301 1.4966 1.499 1.2037 1.3306 1.3348 1.3266 1.3278 1.3299 1.3344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 9 9 9 15 15 17 12 12 16 26 26 29 27 27 29 6 6 6 11 11 26 23 24 23 23 24 24 24 24 33 33 34 23 23 23 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 26 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 6 28 28 3 8 8 4 7 7 5 9 9 6 10 10 5 25 25 16 12 18 25 13 17 17 18 18 12 14 14 15 19 19 16 20 20 15 17 21 17 21 21 16 22 22 29 32 32 29 31 31 11 26 27 26 27 27 25 25 24 30 30 33 34 38 34 38 38 35 36 37 36 37 37 121.0914 123.3979 115.5054 119.037 119.4059 121.5569 119.1988 120.4159 120.385 118.9845 121.6884 119.3108 121.1654 123.4939 115.3396 120.5168 119.0117 120.4601 89.5389 92.7072 111.3228 74.4305 97.4848 87.6148 116.9892 121.6221 121.3885 114.3294 120.1271 125.1695 116.9568 121.9118 121.1306 120.184 119.8373 119.9763 97.9546 86.4809 86.0486 120.5619 119.7173 119.7182 120.1378 119.813 120.0487 123.5317 119.8025 116.6569 123.5176 119.9645 116.5133 107.8022 108.5864 107.9107 107.103 106.2978 118.6873 118.5471 118.4904 113.6881 123.0365 123.2417 110.9066 110.4683 110.9959 108.3116 108.1443 107.9051 110.8753 110.9911 110.499 108.1423 107.8433 108.3803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 28 28 2 2 28 28 1 1 8 8 2 2 7 7 3 3 9 9 3 5 4 4 10 10 4 4 6 6 1 1 1 5 5 5 4 4 4 5 5 25 25 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 14 20 20 20 9 9 15 15 21 21 29 32 26 26 32 32 26 26 26 29 29 29 29 31 27 27 31 31 27 27 27 29 29 29 6 11 27 6 11 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 6 6 6 6 10 10 10 10 25 25 25 25 25 25 16 16 16 12 12 13 13 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 26 29 29 29 29 32 32 32 32 32 32 27 27 29 29 29 29 31 31 31 31 31 31 26 26 26 27 27 27 3 8 3 8 5 25 5 25 4 7 4 7 5 9 5 9 6 10 6 10 16 16 1 25 1 25 12 18 12 18 11 26 27 11 26 27 15 17 21 13 17 12 14 6 26 27 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 9 17 21 9 17 21 12 22 12 22 12 22 25 25 24 30 24 30 35 36 37 35 36 37 25 25 23 30 23 30 33 34 38 33 34 38 23 23 23 24 24 24 -0.3232 179.8399 178.7978 -1.0391 0.0023 -178.7819 -179.1846 2.0312 0.0067 179.7948 179.8399 -0.372 0.607 179.1275 -179.1811 -0.6606 -0.9452 179.4526 -179.5014 0.8963 -93.1137 85.4021 0.6431 179.4096 -179.724 -0.9574 -91.1567 -101.7419 89.2199 78.6347 77.2207 -167.0667 -37.2064 -101.5642 14.1484 144.0087 30.1683 -90.2153 149.6455 -30.5753 86.3383 75.3774 -97.9595 30.8116 -85.8716 146.305 -82.1283 90.8199 -173.2631 -0.315 6.5646 179.5128 -96.8752 83.3739 0.3111 -179.4397 -179.5171 0.7321 172.7277 -7.5862 0.1589 179.8451 0.0016 179.4494 -179.6872 -0.2394 -90.5926 0.0111 179.4279 89.9604 -179.436 -0.0191 96.9904 -83.2593 -0.1732 179.577 -179.5901 0.1601 -2.0399 179.0873 -12.2796 169.7725 166.626 -11.3219 4.6151 -115.6013 124.1327 -174.3336 65.45 -54.816 2.2069 -178.5934 12.1749 -169.882 -167.0502 10.8929 115.6937 -124.2021 -4.5492 -65.052 55.0522 174.7051 140.9976 -102.8379 17.3653 -141.4171 103.1629 -17.4519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 483 A 454 A 812 483 3021.6119330526 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.30045 0.00176 0.00242 0.00288 0.00390 0.00439 0.00603 0.00769 0.00899 0.01070 0.01283 0.01330 0.01554 0.01556 0.01617 0.01695 0.01729 0.01764 0.01870 0.01880 0.02002 0.02072 0.02171 0.02234 0.02281 0.02373 0.02497 0.02533 0.02730 0.02809 0.03121 0.03586 0.04050 0.04176 0.05739 0.06342 0.08287 0.08724 0.09439 0.10208 0.10593 0.11097 0.11521 0.11719 0.11986 0.12023 0.12190 0.12363 0.12446 0.12799 0.13042 0.14174 0.14416 0.14916 0.15683 0.16466 0.18000 0.18460 0.19226 0.19470 0.19667 0.20022 0.20913 0.21248 0.22810 0.22863 0.23549 0.23804 0.24329 0.25861 0.26526 0.27507 0.28031 0.28296 0.29371 0.29726 0.30887 0.33160 0.34603 0.35056 0.35825 0.36060 0.36195 0.36394 0.36775 0.37109 0.37245 0.38651 0.39605 0.39803 0.40183 0.40277 0.40334 0.40558 0.41238 0.42725 0.45140 0.46443 0.47800 0.50202 0.50774 0.52416 0.55940 0.57003 0.57104 0.69616 0.79186 0.92006 4.047881266e-08 -7.46129338e-08 Linear search 1 2 0.00029716 0.00000005 0.00000002 0.00000001 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 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 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 2.61048 2.54613 2.06181 2.63854 2.05957 2.62707 2.06290 2.61887 2.05859 2.54140 2.05892 2.95197 6.53934 5.23101 5.25305 4.79485 4.61757 2.62001 2.64387 2.06785 2.61840 2.64429 2.06784 2.63872 2.06635 2.63919 2.06442 2.06595 2.40270 2.84099 2.88622 2.39481 2.85919 2.89122 2.77961 2.79160 2.28305 2.51507 2.52055 2.50848 2.51407 2.51514 2.52005 2.11252 2.15678 2.01387 2.07796 2.08432 2.12090 2.08119 2.10010 2.10189 2.07633 2.12557 2.08114 2.11409 2.15682 2.01227 2.10409 2.08024 2.09691 1.62247 1.71368 2.04503 1.44142 1.59578 1.70318 2.06725 2.10985 2.10539 2.06848 2.07495 2.13976 2.06864 2.11291 2.10162 2.09566 2.09305 2.09444 1.55240 1.47088 1.70056 2.09795 2.09259 2.09258 2.09685 2.09134 2.09500 2.15508 2.08445 2.04360 2.16032 2.08941 2.03318 1.85497 1.95769 1.93760 1.77876 1.78781 2.11190 2.04431 2.03649 1.98290 2.15338 2.14560 1.93423 1.93107 1.93698 1.89161 1.88531 1.88289 1.93328 1.93656 1.93730 1.88242 1.88184 1.89041 -0.00273 3.13553 3.13439 -0.01054 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0.00008 0.00006 0.00007 0.00046 0.00047 -0.00004 -0.00003 0.00009 0.00004 0.00008 0.00003 0.00021 -0.00006 -0.00006 0.00026 -0.00001 -0.00001 -0.00030 -0.00031 -0.00002 -0.00003 -0.00002 -0.00003 0.00016 -0.00001 0.00012 -0.00004 0.00028 0.00013 0.00029 0.00029 0.00031 0.00014 0.00014 0.00015 -0.00016 -0.00005 -0.00012 0.00004 -0.00023 -0.00007 -0.00016 -0.00016 -0.00016 -0.00006 -0.00006 -0.00006 -0.00025 -0.00026 -0.00045 0.00026 0.00033 0.00044 2.61048 2.54613 2.06181 2.63855 2.05957 2.62707 2.06290 2.61889 2.05860 2.54140 2.05891 2.95206 6.54185 5.23131 5.25286 4.79483 4.61795 2.62003 2.64387 2.06785 2.61840 2.64428 2.06785 2.63870 2.06635 2.63918 2.06442 2.06595 2.40268 2.84101 2.88623 2.39480 2.85918 2.89122 2.77958 2.79156 2.28303 2.51507 2.52055 2.50847 2.51406 2.51514 2.52004 2.11252 2.15678 2.01387 2.07797 2.08432 2.12090 2.08119 2.10010 2.10189 2.07632 2.12559 2.08114 2.11410 2.15681 2.01227 2.10408 2.08026 2.09690 1.62225 1.71373 2.04505 1.44136 1.59573 1.70348 2.06725 2.10983 2.10540 2.06831 2.07513 2.13974 2.06866 2.11291 2.10160 2.09565 2.09306 2.09444 1.55223 1.47074 1.70087 2.09796 2.09257 2.09258 2.09684 2.09134 2.09500 2.15509 2.08447 2.04357 2.16032 2.08942 2.03318 1.85498 1.95769 1.93764 1.77872 1.78764 2.11201 2.04432 2.03652 1.98293 2.15335 2.14561 1.93422 1.93107 1.93698 1.89161 1.88531 1.88290 1.93329 1.93653 1.93730 1.88243 1.88184 1.89042 -0.00279 3.13549 3.13436 -0.01055 0.01610 -3.05859 -3.12140 0.08710 -0.01354 3.13088 3.13144 -0.00732 0.01671 3.13998 -3.12771 -0.00445 -0.00378 3.13495 -3.12753 0.01120 -1.76198 1.36124 -0.01276 3.06128 3.13147 -0.07767 -1.62255 -1.85366 1.51633 1.28523 1.28852 -3.06499 -0.64235 -1.78644 0.14323 2.56587 0.60440 -1.49876 2.69917 -0.47133 1.60471 1.25457 -1.88533 0.70717 -1.34540 2.74134 -1.38716 1.75268 -3.12272 0.01712 -0.02107 3.11876 -1.66965 1.47010 0.00222 -3.14121 -3.09953 0.04023 3.11416 -0.02070 -0.02567 3.12266 0.01490 -3.13471 -3.13339 0.00019 -1.44050 0.00354 3.13246 1.70911 -3.13003 -0.00111 1.47843 -1.66132 -0.01225 3.13118 -3.14117 0.00226 -0.07428 3.07873 -0.19440 3.00049 2.93602 -0.15227 0.04718 -2.04305 2.13718 -3.08371 1.10924 -0.99372 0.06197 -3.10558 0.20129 -2.99334 -2.91512 0.17345 2.03968 -2.14473 -0.05508 -1.12602 0.97275 3.06240 2.70877 -1.59714 0.36709 -2.70957 1.59979 -0.35978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000010 0.001662 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.706726e-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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 31 31 31 32 32 32 2 6 28 3 8 4 7 5 9 6 10 25 16 12 18 13 25 13 17 18 14 15 19 16 20 17 21 22 26 29 32 27 29 31 26 27 30 33 34 38 35 36 37 1.3814 1.3474 1.0911 1.3963 1.0899 1.3902 1.0916 1.3858 1.0894 1.3448 1.0895 1.5621 3.4605 2.7681 2.7798 2.5373 2.4435 1.3864 1.3991 1.0943 1.3856 1.3993 1.0943 1.3963 1.0935 1.3966 1.0924 1.0933 1.2715 1.5034 1.5273 1.2673 1.513 1.53 1.4709 1.4773 1.2081 1.3309 1.3338 1.3274 1.3304 1.331 1.3336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 9 9 9 15 15 17 12 12 16 26 26 29 27 27 29 6 6 6 11 11 26 23 24 23 23 24 24 24 24 33 33 34 23 23 23 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 26 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 6 28 28 3 8 8 4 7 7 5 9 9 6 10 10 5 25 25 16 12 18 25 13 17 17 18 18 12 14 14 15 19 19 16 20 20 15 17 21 17 21 21 16 22 22 29 32 32 29 31 31 11 26 27 26 27 27 25 25 24 30 30 33 34 38 34 38 38 35 36 37 36 37 37 121.0384 123.5746 115.3865 119.0583 119.4228 121.5186 119.2434 120.327 120.4294 118.9647 121.7861 119.2408 121.1284 123.5766 115.2948 120.5554 119.189 120.144 92.9609 98.1869 117.1718 82.5871 91.4317 97.5852 118.4446 120.8852 120.6301 118.5149 118.8857 122.5993 118.5243 121.0608 120.4137 120.0724 119.9231 120.0029 88.9459 84.2754 97.4347 120.2035 119.8964 119.8961 120.1405 119.8248 120.0346 123.4773 119.4301 117.0895 123.7774 119.7145 116.4925 106.2822 112.1672 111.0163 101.9152 102.4338 121.003 117.1304 116.6825 113.6118 123.3795 122.934 110.823 110.6424 110.9806 108.3811 108.02 107.8819 110.7689 110.957 110.9991 107.8546 107.8213 108.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 28 28 2 2 28 28 1 1 8 8 2 2 7 7 3 3 9 9 3 5 4 4 10 10 4 4 6 6 1 1 1 5 5 5 4 4 4 5 5 25 25 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 14 20 20 20 9 9 15 15 21 21 29 32 26 26 32 32 26 26 26 29 29 29 29 31 27 27 31 31 27 27 27 29 29 29 6 11 27 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 6 6 6 6 10 10 10 10 25 25 25 25 25 25 16 16 16 12 12 13 13 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 26 29 29 29 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0356728931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.89658919999977 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AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.3178,-2.3088,1.1484;-2.4421,-2.831,1.7579;-3.3016,-1.9719,2.4455;-2.9965,-.6173,2.5135;-1.8555,-.1537,1.8782;-1.0449,-.9906,1.2066;-4.2012,-2.3609,2.9262;-2.6403,-3.9005,1.6893;-3.6384,.0898,3.0374;-1.5485,.8917,1.8781;-.4839,-.4303,-1.9434;-2.7685,1.6606,-.4847;-2.6927,.3696,-.9846;-3.7729,-.4981,-.9779;-4.9778,-.0608,-.4166;-5.0788,1.2305,.105;-3.9804,2.0922,.0651;-1.8917,2.3153,-.4847;-3.6899,-1.5062,-1.3951;-5.843,-.729,-.3934;-6.0233,1.5719,.5349;-4.0654,3.106,.4655;1.57,1.4509,.4875;2.4617,-.8995,.2592;.1756,-.4294,.4094;.3931,1.003,.6633;1.3025,-1.3845,.4242;-.5942,-2.9124,.5984;2.7435,.5815,.1308;3.8273,1.0199,-.1736;3.6743,-1.8313,.2149;1.8372,2.9452,.6556;4.2717,-1.7742,-.973;4.5632,-1.4912,1.1494;.7334,3.5817,1.0383;2.2448,3.4877,-.4895;2.7745,3.1622,1.579;3.3146,-3.0903,.4335; 0.1996145 0.1123666 0.0977975 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 479 479 479 479 479 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 479 479 479 479 479 MxSgAt= 38 MxSgA2= 38. 1 0.7786 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 53. 11486 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 7.54D-14 1.00D-09 XBig12= 2.40D-01 8.82D-02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.54D-14 1.00D-09 XBig12= 3.63D-02 2.84D-02. 111 vectors produced by pass 2 Test12= 7.54D-14 1.00D-09 XBig12= 1.28D-03 5.89D-03. 111 vectors produced by pass 3 Test12= 7.54D-14 1.00D-09 XBig12= 2.34D-05 8.03D-04. 111 vectors produced by pass 4 Test12= 7.54D-14 1.00D-09 XBig12= 4.63D-07 8.41D-05. 111 vectors produced by pass 5 Test12= 7.54D-14 1.00D-09 XBig12= 5.60D-09 7.49D-06. 111 vectors produced by pass 6 Test12= 7.54D-14 1.00D-09 XBig12= 5.49D-11 6.67D-07. 101 vectors produced by pass 7 Test12= 7.54D-14 1.00D-09 XBig12= 5.82D-13 5.23D-08. 46 vectors produced by pass 8 Test12= 7.54D-14 1.00D-09 XBig12= 6.00D-15 6.31D-09. 2 vectors produced by pass 9 Test12= 7.54D-14 1.00D-09 XBig12= 2.24D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 926 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 328.123 21.128 273.861 -20.719 19.890 272.837 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 C C C C C N H H H H I C C C C C C H H H H H C C B N N H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 1 13 17 13 13 19 19 19 19 19 19 0.00132 -0.00111 0.00138 -0.00110 0.00132 -0.00572 -0.00010 0.00004 0.00003 -0.00013 0.00008 -0.00718 0.58662 -0.00460 0.05089 -0.00947 0.04785 0.00819 0.00849 0.00181 0.00074 0.00184 0.00526 0.00327 0.02862 -0.00162 -0.00231 -0.00010 -0.00382 0.00713 -0.00099 -0.00149 0.00066 0.00024 -0.00006 0.00095 0.00055 -0.00005 1.47957 -1.24493 1.54595 -1.23596 1.48804 -1.84904 -0.42924 0.19483 0.12793 -0.56294 0.07578 -8.07275 659.47334 -5.17392 57.20704 -10.64161 53.79194 36.62870 37.95939 8.09630 3.30355 8.24294 5.91737 3.67994 41.04674 -0.52401 -0.74488 -0.46727 -4.29892 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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 6 6 6 6 6 7 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1 6 6 5 7 7 1 6 8 6 6 9 9 9 9 9 9 -0.000485299 -0.003729427 -0.000451597 0.001322197 -0.000075833 0.000251623 0.000854534 -0.000716286 0.000107040 0.001843756 0.000298527 -0.000160300 -0.002039529 0.004013185 0.000485302 0.006662546 -0.000179662 -0.018540521 -0.000035385 -0.000060495 -0.000057263 0.000049741 0.000082670 -0.000159833 0.000520038 -0.000150263 -0.000016951 -0.000340126 -0.000398623 0.000258981 0.014041862 0.002320175 0.031474133 -0.005415350 0.000436722 0.003335791 0.005900958 -0.001910838 -0.004649196 -0.004315307 0.003295692 0.003541549 -0.000492513 -0.000935067 -0.001089051 -0.001041886 0.000960865 -0.000926889 -0.000510097 0.001345311 -0.000945368 0.000263241 -0.000158343 0.000014781 0.000304875 -0.000118745 -0.000498282 -0.000519957 -0.000031943 0.000476781 -0.000256942 0.000101682 0.000106370 -0.000487899 0.000345850 0.000355297 0.003163598 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NGot= 1572864000 LenX= 1572385854 LenY= 1572152082 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7800 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C N H H H H I C C C C C C H H H H H C C B N N H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 1 13 17 13 13 19 19 19 19 19 19 0.00332 -0.00251 0.00337 -0.00248 0.00430 -0.01206 -0.00027 0.00011 0.00012 -0.00026 0.00008 -0.00655 0.48302 -0.00802 0.03195 -0.00612 0.03066 0.00500 0.00505 0.00113 0.00046 0.00126 0.01370 -0.00101 0.03284 -0.01093 0.00281 -0.00026 -0.00848 0.02621 -0.00060 -0.00428 0.00044 -0.00000 -0.00023 0.00317 0.00264 -0.00007 3.73044 -2.82515 3.78367 -2.78426 4.83177 -3.89681 -1.19280 0.48002 0.54084 -1.15731 0.06832 -7.36815 543.00294 -9.01483 35.91774 -6.88411 34.47221 22.32750 22.57218 5.07050 2.03811 5.62418 15.39944 -1.13827 47.09945 -3.53255 0.90647 -1.16951 -9.53733 -15.88638 -0.67762 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.1063,-2.1324,1.7926;-2.2155,-2.5679,2.4913;-3.065,-1.624,3.0718;-2.7652,-.2724,2.9463;-1.6395,.1016,2.2297;-.8386,-.8183,1.6631;-3.9528,-1.9448,3.62;-2.41,-3.6371,2.5748;-3.3997,.4989,3.3812;-1.3376,1.1376,2.0794;-.3443,-.696,-1.545;-2.6089,1.5714,-.341;-2.537,.224,-.6598;-3.6127,-.6367,-.5114;-4.8081,-.1286,.0093;-4.9046,1.222,.3501;-3.8115,2.0722,.1692;-1.7354,2.2216,-.4493;-3.5333,-1.6925,-.7874;-5.6694,-.789,.1421;-5.8419,1.6174,.7484;-3.8932,3.1313,.4279;1.7494,1.5061,.5607;2.6475,-.8516,.6397;.3628,-.3698,.7711;.5785,1.0844,.8208;1.4943,-1.3115,.8939;-.3911,-2.8046,1.316;2.9195,.5981,.3028;3.9949,.9926,-.0814;3.8635,-1.7783,.699;2.0127,3.0099,.5159;4.4364,-1.8841,-.4977;4.7694,-1.3108,1.5591;.9139,3.6908,.8302;2.3944,3.3902,-.7011;2.9675,3.3538,1.381;3.5144,-2.9958,1.0963; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 108 C1[X(C16H10BF6IN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.89658919999977 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.1063,-2.1324,1.7926;-2.2155,-2.5679,2.4913;-3.065,-1.624,3.0718;-2.7652,-.2724,2.9463;-1.6395,.1016,2.2297;-.8386,-.8183,1.6631;-3.9528,-1.9448,3.62;-2.41,-3.6371,2.5748;-3.3997,.4989,3.3812;-1.3376,1.1376,2.0794;-.3443,-.696,-1.545;-2.6089,1.5714,-.341;-2.537,.224,-.6598;-3.6127,-.6367,-.5114;-4.8081,-.1286,.0093;-4.9046,1.222,.3501;-3.8115,2.0722,.1692;-1.7354,2.2216,-.4493;-3.5333,-1.6925,-.7874;-5.6694,-.789,.1421;-5.8419,1.6174,.7484;-3.8932,3.1313,.4279;1.7494,1.5061,.5607;2.6475,-.8516,.6397;.3628,-.3698,.7711;.5785,1.0844,.8208;1.4943,-1.3115,.8939;-.3911,-2.8046,1.316;2.9195,.5981,.3028;3.9949,.9926,-.0814;3.8635,-1.7783,.699;2.0127,3.0099,.5159;4.4364,-1.8841,-.4976;4.7694,-1.3108,1.5591;.9139,3.6908,.8302;2.3944,3.3902,-.7011;2.9675,3.3538,1.381;3.5144,-2.9958,1.0963; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_PhI_3.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 31 31 31 32 32 32 2 6 28 3 8 4 7 5 9 6 10 25 16 12 18 13 25 13 17 18 14 15 19 16 20 17 21 22 26 29 32 27 29 31 26 27 30 33 34 38 35 36 37 1.3814 1.3474 1.0911 1.3963 1.0899 1.3902 1.0916 1.3858 1.0894 1.3448 1.0895 1.5621 3.4605 2.7681 2.7798 2.5373 2.4435 1.3864 1.3991 1.0943 1.3856 1.3993 1.0943 1.3963 1.0935 1.3966 1.0924 1.0933 1.2715 1.5034 1.5273 1.2673 1.513 1.53 1.4709 1.4773 1.2081 1.3309 1.3338 1.3274 1.3304 1.331 1.3336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 9 9 9 15 15 17 12 12 16 26 26 29 27 27 29 6 6 6 11 11 26 23 24 23 23 24 24 24 24 33 33 34 23 23 23 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 26 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 6 28 28 3 8 8 4 7 7 5 9 9 6 10 10 5 25 25 16 12 18 25 13 17 17 18 18 12 14 14 15 19 19 16 20 20 15 17 21 17 21 21 16 22 22 29 32 32 29 31 31 11 26 27 26 27 27 25 25 24 30 30 33 34 38 34 38 38 35 36 37 36 37 37 121.0384 123.5746 115.3865 119.0583 119.4228 121.5186 119.2434 120.327 120.4294 118.9647 121.7861 119.2408 121.1284 123.5766 115.2948 120.5554 119.189 120.144 92.9609 98.1869 117.1718 82.5871 91.4317 97.5852 118.4446 120.8852 120.6301 118.5149 118.8857 122.5993 118.5243 121.0608 120.4137 120.0724 119.9231 120.0029 88.9459 84.2754 97.4347 120.2035 119.8964 119.8961 120.1405 119.8248 120.0346 123.4773 119.4301 117.0895 123.7774 119.7145 116.4925 106.2822 112.1672 111.0163 101.9152 102.4338 121.003 117.1304 116.6825 113.6118 123.3795 122.934 110.823 110.6424 110.9806 108.3811 108.02 107.8819 110.7689 110.957 110.9991 107.8546 107.8213 108.3126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 28 28 2 2 28 28 1 1 8 8 2 2 7 7 3 3 9 9 3 5 4 4 10 10 4 4 6 6 1 1 1 5 5 5 4 4 4 5 5 25 25 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 14 20 20 20 9 9 15 15 21 21 29 32 26 26 32 32 26 26 26 29 29 29 29 31 27 27 31 31 27 27 27 29 29 29 6 11 27 6 11 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 6 6 6 6 10 10 10 10 25 25 25 25 25 25 16 16 16 12 12 13 13 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 26 29 29 29 29 32 32 32 32 32 32 27 27 29 29 29 29 31 31 31 31 31 31 26 26 26 27 27 27 3 8 3 8 5 25 5 25 4 7 4 7 5 9 5 9 6 10 6 10 16 16 1 25 1 25 12 18 12 18 11 26 27 11 26 27 15 17 21 13 17 12 14 6 26 27 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 9 17 21 9 17 21 12 22 12 22 12 22 25 25 24 30 24 30 35 36 37 35 36 37 25 25 23 30 23 30 33 34 38 33 34 38 23 23 23 24 24 24 -0.1565 179.6525 179.587 -0.6039 0.921 -175.2449 -178.8425 4.9916 -0.7778 179.3834 179.4173 -0.4215 0.9558 179.9 -179.2055 -0.2614 -0.2128 179.6276 -179.1842 0.6561 -100.9484 77.993 -0.7339 175.3954 179.4132 -4.4575 -92.96 -106.1986 86.8889 73.6503 73.8298 -175.6059 -36.811 -102.3522 8.2121 147.007 34.6242 -85.8749 154.6469 -27.0132 91.9332 71.8713 -108.0043 40.5219 -77.0825 157.0726 -79.4655 100.4053 -178.8877 0.9831 -1.1771 178.6937 -95.6619 84.2322 0.1235 -179.9824 -177.5932 2.3009 178.4019 -1.2127 -1.4684 178.917 0.8485 -179.6079 -179.5344 0.0093 -82.5467 0.2065 179.4805 97.91 -179.3369 -0.0629 84.725 -95.1689 -0.701 179.4051 -179.975 0.1311 -4.2649 176.3989 -11.1453 171.9175 168.2054 -8.7318 2.6865 -117.075 122.4338 -176.6917 63.5469 -56.9444 3.56 -177.9336 11.5397 -171.5075 -167.0108 9.9419 116.8741 -122.8746 -3.1466 -64.513 55.7383 175.4663 155.2157 -91.4945 21.0581 -155.262 91.6422 -20.6391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.27354 0.00197 0.00215 0.00268 0.00317 0.00434 0.00559 0.00687 0.00846 0.01186 0.01253 0.01364 0.01528 0.01561 0.01669 0.01716 0.01769 0.01807 0.01830 0.01872 0.01980 0.02067 0.02155 0.02181 0.02261 0.02272 0.02496 0.02519 0.02640 0.02719 0.03105 0.03264 0.03710 0.04227 0.06024 0.06481 0.08194 0.08593 0.09414 0.10605 0.10921 0.11046 0.11578 0.12046 0.12086 0.12199 0.12418 0.12542 0.12736 0.13067 0.13364 0.14303 0.14515 0.15483 0.16093 0.16234 0.17294 0.19036 0.19350 0.19785 0.20078 0.20194 0.21346 0.21597 0.23042 0.23099 0.23683 0.24180 0.24580 0.26995 0.27217 0.27789 0.28011 0.28474 0.28904 0.30176 0.31921 0.33420 0.34584 0.35164 0.35650 0.36062 0.36180 0.36407 0.36776 0.37111 0.37248 0.38790 0.39691 0.39809 0.39950 0.40324 0.40398 0.40596 0.41704 0.42367 0.44592 0.46894 0.47487 0.50129 0.50447 0.51898 0.55456 0.56904 0.57152 0.65742 0.75484 0.88496 R16 R17 R35 R36 D106 1 -0.76787 0.37603 -0.16170 -0.12902 -0.12228 D103 R30 R29 D47 R37 Angle between quadratic step and forces= 87.39 degrees. 1 2 0.00036481 0.00000010 0.00000004 0.00000002 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 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 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 2.61048 2.54613 2.06181 2.63854 2.05957 2.62707 2.06290 2.61887 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4.971704 5.314968 7.222008 7.900640 6.998637 2.848629 1.267276 1.477252 2.565984 0.000000 1.091064 2.183057 3.409720 3.834853 3.292331 2.065495 4.328204 2.520532 4.922391 4.125511 3.554403 5.178162 4.204897 4.291631 5.327089 6.125255 6.066088 5.494175 3.941364 5.770698 7.041855 6.948968 4.871811 3.674960 2.606487 4.038518 2.441864 0.000000 5.087519 6.417364 6.958480 6.329449 4.974355 4.240353 8.043653 7.176524 7.029893 4.644385 3.967600 5.650243 5.553447 6.697631 7.767267 7.849171 6.891849 4.986985 6.933589 8.701738 8.831794 7.269551 1.503385 1.513016 2.773673 2.446534 2.455044 4.854489 0.000000 6.268955 7.606944 8.162835 7.514367 6.154776 5.448453 9.246381 8.337343 8.180071 5.755452 4.880810 6.634197 6.602388 7.792020 8.874563 8.912965 7.884686 5.872191 8.023836 9.829712 9.891508 8.188781 2.391307 2.395079 3.971802 3.534774 3.537338 5.967330 1.208137 0.000000 5.101033 6.386772 7.325208 7.159438 6.013312 4.895024 8.345998 6.806642 8.070590 6.120388 4.890028 7.361625 6.842676 7.659147 8.854011 9.273844 8.603047 6.976053 7.545156 9.600291 10.282434 9.183899 3.908387 1.529967 3.774146 4.359029 2.422585 4.419993 2.587517 2.881626 0.000000 6.148287 7.272708 7.334121 6.285578 4.973303 4.909291 8.353011 8.245057 6.618862 4.144187 4.851431 4.915580 5.462937 6.782202 7.525300 7.146603 5.909396 3.949904 7.387109 8.578259 7.980492 5.907872 1.527323 3.915243 3.769549 2.420264 4.368706 6.342485 2.585369 2.890523 5.136625 0.000000 6.002383 7.324613 8.311452 8.143796 6.949689 5.799230 9.345512 7.706207 9.062526 7.007924 5.036253 7.848655 7.286935 8.145261 9.423350 9.880413 9.171987 7.412887 7.977266 10.185118 10.929671 9.766983 4.453512 2.357933 4.527425 5.043245 3.304569 5.238522 3.017152 2.940009 1.330917 5.554506 0.000000 5.937497 7.158138 7.985292 7.731290 6.596877 5.630616 8.984837 7.614892 8.563314 6.600093 6.013660 8.146009 7.788708 8.660398 9.773874 10.072997 9.327880 7.669757 8.636397 10.547516 11.037793 9.800713 4.248842 2.357688 4.574418 4.883297 3.341998 5.377930 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2.152729 2.159897 0.000000 4.751916 5.912764 7.005179 7.090262 6.118853 4.900118 7.951906 6.139611 8.077019 6.449232 5.210968 7.772928 7.075994 7.677578 8.869321 9.445959 8.956097 7.561047 7.410522 9.493251 10.437541 9.636361 4.865024 2.357376 4.115082 5.034169 2.637851 3.916343 3.728195 4.186248 1.327431 6.217648 2.150922 2.151384 7.179371 6.727969 6.379451 0.000000 C16H10BF6IN3O(2) 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 0 501.89658919999977 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.3178,-2.3088,1.1484;-2.4421,-2.831,1.7579;-3.3016,-1.9719,2.4455;-2.9965,-.6173,2.5135;-1.8555,-.1537,1.8782;-1.0449,-.9906,1.2066;-4.2012,-2.3609,2.9262;-2.6403,-3.9005,1.6893;-3.6384,.0898,3.0374;-1.5485,.8917,1.8781;-.4839,-.4303,-1.9434;-2.7685,1.6606,-.4847;-2.6927,.3696,-.9846;-3.7729,-.4981,-.9779;-4.9778,-.0608,-.4166;-5.0788,1.2305,.105;-3.9804,2.0922,.0651;-1.8917,2.3153,-.4847;-3.6899,-1.5062,-1.3951;-5.843,-.729,-.3934;-6.0233,1.5719,.5349;-4.0654,3.106,.4655;1.57,1.4509,.4875;2.4617,-.8995,.2592;.1756,-.4294,.4094;.3931,1.003,.6633;1.3025,-1.3845,.4242;-.5942,-2.9124,.5984;2.7435,.5815,.1308;3.8273,1.0199,-.1736;3.6743,-1.8313,.2149;1.8372,2.9452,.6556;4.2717,-1.7742,-.973;4.5632,-1.4912,1.1494;.7334,3.5817,1.0383;2.2448,3.4877,-.4895;2.7745,3.1622,1.579;3.3146,-3.0903,.4335; 0.1996145 0.1123666 0.0977975 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 479 479 479 479 479 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1775.33041997498 -1775.33041997 1 0.7800 1.579251285876e+03 -1.029983190964e+04 3.844468333906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385854 LenY= 1572152082 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7800 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 11479 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.54D-14 1.00D-09 XBig12= 5.13D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.54D-14 1.00D-09 XBig12= 5.99D+01 1.27D+00. 114 vectors produced by pass 2 Test12= 7.54D-14 1.00D-09 XBig12= 3.11D+00 3.55D-01. 114 vectors produced by pass 3 Test12= 7.54D-14 1.00D-09 XBig12= 1.04D-01 5.50D-02. 114 vectors produced by pass 4 Test12= 7.54D-14 1.00D-09 XBig12= 2.45D-03 7.63D-03. 114 vectors produced by pass 5 Test12= 7.54D-14 1.00D-09 XBig12= 3.54D-05 5.87D-04. 114 vectors produced by pass 6 Test12= 7.54D-14 1.00D-09 XBig12= 3.83D-07 4.36D-05. 100 vectors produced by pass 7 Test12= 7.54D-14 1.00D-09 XBig12= 3.58D-09 3.76D-06. 42 vectors produced by pass 8 Test12= 7.54D-14 1.00D-09 XBig12= 3.41D-11 3.05D-07. 3 vectors produced by pass 9 Test12= 7.54D-14 1.00D-09 XBig12= 3.34D-13 3.71D-08. 3 vectors produced by pass 10 Test12= 7.54D-14 1.00D-09 XBig12= 3.82D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 946 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.007 21.295 216.033 76.617 9.579 225.405 380.836 29.257 269.604 -10.872 23.358 237.453 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 C C C C C N H H H H I C C C C C C H H H H H C C B N N H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 1 13 17 13 13 19 19 19 19 19 19 0.00332 -0.00251 0.00337 -0.00248 0.00430 -0.01206 -0.00027 0.00011 0.00012 -0.00026 0.00008 -0.00655 0.48302 -0.00802 0.03195 -0.00612 0.03066 0.00500 0.00505 0.00113 0.00046 0.00126 0.01370 -0.00101 0.03284 -0.01093 0.00281 -0.00026 -0.00848 0.02621 -0.00060 -0.00428 0.00044 -0.00000 -0.00023 0.00317 0.00264 -0.00007 3.73044 -2.82516 3.78368 -2.78427 4.83178 -3.89681 -1.19280 0.48002 0.54084 -1.15731 0.06832 -7.36809 543.00278 -9.01477 35.91766 -6.88405 34.47215 22.32748 22.57216 5.07052 2.03809 5.62420 15.39945 -1.13823 47.09945 -3.53255 0.90645 -1.16951 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-0.000000599 -0.000000264 0.000000127 -0.000001220 0.000002244 0.000003816 0.000008441 -0.000005035 -0.000005591 -0.000002668 0.000087345 -0.000022836 -0.000004910 -0.000016652 0.000003948 0.000007989 -0.000040794 0.000001129 0.000019251 -0.000022863 0.000027832 0.000008260 0.000000825 -0.000009656 0.000000090 0.000004525 -0.000001363 -0.000005816 -0.000000407 0.000006010 -0.000002046 0.000006113 0.000000693 0.000002127 -0.000000395 -0.000003789 -0.000001232 -0.000003961 0.000001072 0.000001578 -0.000001162 -0.000000360 -0.000000066 -0.000002882 0.000002380 0.000000356 -0.000059996 0.000009080 0.000024261 -0.000028903 -0.000038231 0.000018554 -0.000022498 -0.000011371 -0.000043172 0.000055894 0.000046380 -0.000020923 0.000056509 -0.000000356 -0.000025915 -0.000002845 -0.000000898 -0.000000809 0.000054438 0.000013090 -0.000015352 -0.000047354 -0.000014654 0.000014242 0.000008810 -0.000018607 -0.000001233 -0.000007276 0.000023468 -0.000001605 -0.000004416 0.000004393 0.000002158 -0.000004013 0.000003279 -0.000000676 0.000007238 -0.000007311 -0.000001118 -0.000000053 -0.000007763 0.000002520 0.000000503 -0.000007928 -0.000000102 -0.000001003 0.000008605 -0.000001593 501.89658919999977 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.1063,-2.1324,1.7926;-2.2155,-2.5679,2.4913;-3.065,-1.624,3.0718;-2.7652,-.2724,2.9463;-1.6395,.1016,2.2297;-.8386,-.8183,1.6631;-3.9528,-1.9448,3.62;-2.41,-3.6371,2.5748;-3.3997,.4989,3.3812;-1.3376,1.1376,2.0794;-.3443,-.696,-1.545;-2.6089,1.5714,-.341;-2.537,.224,-.6598;-3.6127,-.6367,-.5114;-4.8081,-.1286,.0093;-4.9046,1.222,.3501;-3.8115,2.0722,.1692;-1.7354,2.2216,-.4493;-3.5333,-1.6925,-.7874;-5.6694,-.789,.1421;-5.8419,1.6174,.7484;-3.8932,3.1313,.4279;1.7494,1.5061,.5607;2.6475,-.8516,.6397;.3628,-.3698,.7711;.5785,1.0844,.8208;1.4943,-1.3115,.8939;-.3911,-2.8046,1.316;2.9195,.5981,.3028;3.9949,.9926,-.0814;3.8635,-1.7783,.699;2.0127,3.0099,.5159;4.4364,-1.8841,-.4977;4.7694,-1.3108,1.5591;.9139,3.6908,.8302;2.3944,3.3902,-.7011;2.9675,3.3538,1.381;3.5144,-2.9958,1.0963; Gaussian 16 14-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H10BF6IN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.89658919999977 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.1063,-2.1324,1.7926;-2.2155,-2.5679,2.4913;-3.065,-1.624,3.0718;-2.7652,-.2724,2.9463;-1.6395,.1016,2.2297;-.8386,-.8183,1.6631;-3.9528,-1.9448,3.62;-2.41,-3.6371,2.5748;-3.3997,.4989,3.3812;-1.3376,1.1376,2.0794;-.3443,-.696,-1.545;-2.6089,1.5714,-.341;-2.537,.224,-.6598;-3.6127,-.6367,-.5114;-4.8081,-.1286,.0093;-4.9046,1.222,.3501;-3.8115,2.0722,.1692;-1.7354,2.2216,-.4493;-3.5333,-1.6925,-.7874;-5.6694,-.789,.1421;-5.8419,1.6174,.7484;-3.8932,3.1313,.4279;1.7494,1.5061,.5607;2.6475,-.8516,.6397;.3628,-.3698,.7711;.5785,1.0844,.8208;1.4943,-1.3115,.8939;-.3911,-2.8046,1.316;2.9195,.5981,.3028;3.9949,.9926,-.0814;3.8635,-1.7783,.699;2.0127,3.0099,.5159;4.4364,-1.8841,-.4976;4.7694,-1.3108,1.5591;.9139,3.6908,.8302;2.3944,3.3902,-.7011;2.9675,3.3538,1.381;3.5144,-2.9958,1.0963; chk=6_TS_PhI_3.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 1 12 16 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_TS_PhI_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1181 A 1027 A 1027 1656 1181 110 109 3100.8178563997 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0359865151 0.000000 1.381407 0.000000 2.394044 1.396255 0.000000 2.746393 2.403879 1.390187 0.000000 2.338013 2.743491 2.391477 1.385845 0.000000 1.347353 2.375502 2.755075 2.378265 1.344849 0.000000 3.387847 2.163437 1.091641 2.159060 3.387117 3.846672 0.000000 2.139002 1.089876 2.174493 3.403716 3.832816 3.353467 2.517266 0.000000 3.835030 3.405849 2.171347 1.089357 2.140599 3.353502 2.516947 4.328557 0.000000 3.290744 3.830364 3.405263 2.185812 1.089531 2.061027 4.326067 4.918659 2.520929 0.000000 3.712578 4.826733 5.438601 5.119761 4.069678 3.248279 6.423273 5.467110 5.918661 4.181497 0.000000 4.530770 5.030949 4.697428 3.772300 3.115860 3.586186 5.464378 5.972360 3.953466 2.768130 3.423309 0.000000 3.689683 4.222289 4.197488 3.647270 3.028210 3.060537 5.002517 5.038497 4.141163 3.126749 2.537326 1.386450 0.000000 3.718559 3.833826 3.756885 3.578660 3.457252 3.529466 4.346891 4.469180 4.060398 3.877694 3.428487 2.431481 1.385596 0.000000 4.571485 4.339597 3.828010 3.580561 3.876024 4.355156 4.131287 4.964075 3.707675 4.234751 4.760566 2.801612 2.393670 1.399299 0.000000 5.268824 5.116640 4.346496 3.681168 3.930617 4.734919 4.650516 5.897761 3.460471 3.965035 5.297848 2.422838 2.760741 2.421985 1.396348 0.000000 5.256633 5.428636 4.758618 3.782087 3.584220 4.407336 5.297601 6.351917 3.600170 3.262267 4.756372 1.399075 2.393218 2.800127 2.421240 1.396600 0.000000 4.937495 5.640637 5.380930 4.337067 3.417669 3.808827 6.231761 6.627477 4.517684 2.779792 3.412946 1.094259 2.162683 3.420165 3.895472 3.417884 2.171366 0.000000 3.569347 3.640494 3.888179 4.067917 3.988605 3.745768 4.434586 4.043240 4.711449 4.587994 3.425847 3.421524 2.163752 1.094255 2.169270 3.416065 3.894345 4.320499 0.000000 5.034954 4.540122 4.007904 4.070032 4.625136 5.064668 4.047019 4.965223 4.159524 5.121503 5.586759 3.895066 3.388376 2.163384 1.093465 2.161583 3.411620 4.988930 2.498720 0.000000 6.130065 5.805664 4.859683 4.227130 4.706653 5.639353 4.950206 6.536347 3.761200 4.721306 6.390269 3.411935 3.853186 3.411350 2.159602 1.092446 2.159826 4.320006 4.317946 2.487639 0.000000 6.110290 6.289128 5.503544 4.381750 4.183873 5.143473 5.996652 7.253927 3.986766 3.637760 5.579916 2.161955 3.387437 3.893358 3.411603 2.161974 1.093254 2.500618 4.987557 4.313351 2.488307 0.000000 4.786558 6.003773 6.267507 5.406955 4.030190 3.649079 7.333724 6.914375 5.956725 3.459963 3.696870 4.451061 4.637545 5.873081 6.780609 6.663423 5.603314 3.698111 6.321014 7.776973 7.594429 5.873503 0.000000 4.130490 5.479382 6.256595 5.912122 4.670668 3.633430 7.324093 6.089469 6.775605 4.680885 3.707882 5.870490 5.452106 6.368857 7.517076 7.837055 7.105569 5.462670 6.398951 8.332071 8.841873 7.660926 2.524192 0.000000 2.511666 3.799814 4.314636 3.811167 2.521658 1.562113 5.405698 4.649347 4.660841 2.622024 2.443514 3.719629 3.287698 4.185773 5.232233 5.518777 4.873407 3.550624 4.399775 6.079370 6.515188 5.521661 2.342183 2.338710 0.000000 3.759047 4.892454 5.067266 4.187864 2.805342 2.517471 6.127324 5.856528 4.766956 2.293004 3.101362 3.427265 3.555106 4.722582 5.580738 5.504986 4.546646 2.874102 5.215753 6.557899 6.442854 4.933569 1.271453 2.839350 1.470904 0.000000 2.871394 4.230073 5.062479 4.841022 3.688091 2.505525 6.124103 4.845337 5.780655 3.927237 3.115676 5.164503 4.585129 5.339683 6.473174 6.903717 6.334523 4.971704 5.314968 7.222008 7.900640 6.998637 2.848629 1.267276 1.477252 2.565984 0.000000 1.091064 2.183057 3.409720 3.834853 3.292331 2.065495 4.328204 2.520532 4.922391 4.125511 3.554403 5.178162 4.204897 4.291631 5.327089 6.125255 6.066088 5.494175 3.941364 5.770698 7.041855 6.948968 4.871811 3.674960 2.606487 4.038518 2.441864 0.000000 5.087519 6.417364 6.958480 6.329449 4.974355 4.240353 8.043653 7.176524 7.029893 4.644385 3.967600 5.650243 5.553447 6.697631 7.767267 7.849171 6.891849 4.986985 6.933589 8.701738 8.831794 7.269551 1.503385 1.513016 2.773673 2.446534 2.455044 4.854489 0.000000 6.268955 7.606944 8.162835 7.514367 6.154776 5.448453 9.246381 8.337343 8.180071 5.755452 4.880810 6.634197 6.602388 7.792020 8.874563 8.912965 7.884686 5.872191 8.023836 9.829712 9.891508 8.188781 2.391307 2.395079 3.971802 3.534774 3.537338 5.967330 1.208137 0.000000 5.101033 6.386772 7.325208 7.159438 6.013312 4.895024 8.345998 6.806642 8.070590 6.120388 4.890028 7.361625 6.842676 7.659147 8.854011 9.273844 8.603047 6.976053 7.545156 9.600291 10.282434 9.183899 3.908387 1.529967 3.774146 4.359029 2.422585 4.419993 2.587517 2.881626 0.000000 6.148287 7.272708 7.334121 6.285578 4.973303 4.909291 8.353011 8.245057 6.618862 4.144187 4.851431 4.915580 5.462937 6.782202 7.525300 7.146603 5.909396 3.949904 7.387109 8.578259 7.980492 5.907872 1.527323 3.915243 3.769549 2.420264 4.368706 6.342485 2.585369 2.890523 5.136625 0.000000 6.002383 7.324613 8.311452 8.143796 6.949689 5.799230 9.345512 7.706207 9.062526 7.007924 5.036253 7.848655 7.286935 8.145261 9.423350 9.880413 9.171987 7.412887 7.977266 10.185118 10.929671 9.766983 4.453512 2.357933 4.527425 5.043245 3.304569 5.238522 3.017152 2.940009 1.330917 5.554506 0.000000 5.937497 7.158138 7.985292 7.731290 6.596877 5.630616 8.984837 7.614892 8.563314 6.600093 6.013660 8.146009 7.788708 8.660398 9.773874 10.072997 9.327880 7.669757 8.636397 10.547516 11.037793 9.800713 4.248842 2.357688 4.574418 4.883297 3.341998 5.377930 2.940198 2.932077 1.333816 5.230330 2.161012 0.000000 6.238383 7.191970 7.007438 5.806927 4.621762 4.908876 7.951653 8.233432 5.941621 3.626054 5.144785 4.274776 5.113493 6.404462 6.928408 6.338823 5.038451 3.288564 7.167594 7.992630 7.067272 4.856273 2.354505 4.865717 4.098247 2.627949 5.036252 6.643029 3.723629 4.195713 6.215150 1.330387 6.726899 6.357137 0.000000 6.998074 8.181849 8.317633 7.303398 5.973016 5.809789 9.350004 9.121196 7.654834 5.170388 4.990988 5.335809 5.860523 7.234459 8.047517 7.686494 6.403729 4.299392 7.808911 9.121519 8.548720 6.393446 2.357602 4.455888 4.520245 3.306203 5.045802 7.085494 3.013199 2.948617 5.552626 1.330956 5.659497 5.731465 2.151085 0.000000 6.845735 7.947549 8.001807 6.961522 5.702732 5.654432 8.998879 8.900256 7.258948 4.892105 5.994236 6.102339 6.652867 7.924931 8.629514 8.220571 7.004682 5.171998 8.510463 9.658886 9.001145 6.930185 2.360263 4.282221 4.584953 3.342415 4.916562 7.015068 2.959518 2.961370 5.254167 1.333552 5.755284 5.003791 2.152729 2.159897 0.000000 4.751916 5.912764 7.005179 7.090262 6.118853 4.900118 7.951906 6.139611 8.077019 6.449232 5.210968 7.772928 7.075994 7.677578 8.869321 9.445959 8.956097 7.561047 7.410522 9.493251 10.437541 9.636361 4.865024 2.357376 4.115082 5.034169 2.637851 3.916343 3.728195 4.186248 1.327431 6.217648 2.150922 2.151384 7.179371 6.727969 6.379451 0.000000 C16H10BF6IN3O(2) 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 0 501.89658919999977 AuxInfo=1/0/N:3,2,4,1,5,29,23,24,32,31,25,35,36,37,33,34,38,11,26,27,6,30;16,15,17,14,12,13/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:38nC3C3C3C3C3NHHHHIC3C2C3C3C3C3HHHHHC3C3B4N2N2HC3O1CCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s6s11;s23s25;s24s25;s1;s23s24;s29;s24;s23;s31;s31;s32;s32;s32;s31;/rC:-1.3178,-2.3088,1.1484;-2.4421,-2.831,1.7579;-3.3016,-1.9719,2.4455;-2.9965,-.6173,2.5135;-1.8555,-.1537,1.8782;-1.0449,-.9906,1.2066;-4.2012,-2.3609,2.9262;-2.6403,-3.9005,1.6893;-3.6384,.0898,3.0374;-1.5485,.8917,1.8781;-.4839,-.4303,-1.9434;-2.7685,1.6606,-.4847;-2.6927,.3696,-.9846;-3.7729,-.4981,-.9779;-4.9778,-.0608,-.4166;-5.0788,1.2305,.105;-3.9804,2.0922,.0651;-1.8917,2.3153,-.4847;-3.6899,-1.5062,-1.3951;-5.843,-.729,-.3934;-6.0233,1.5719,.5349;-4.0654,3.106,.4655;1.57,1.4509,.4875;2.4617,-.8995,.2592;.1756,-.4294,.4094;.3931,1.003,.6633;1.3025,-1.3845,.4242;-.5942,-2.9124,.5984;2.7435,.5815,.1308;3.8273,1.0199,-.1736;3.6743,-1.8313,.2149;1.8372,2.9452,.6556;4.2717,-1.7742,-.973;4.5632,-1.4912,1.1494;.7334,3.5817,1.0383;2.2448,3.4877,-.4895;2.7745,3.1622,1.579;3.3146,-3.0903,.4335; 0.1996145 0.1123666 0.0977975 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1161 1161 1161 1161 1161 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1776.27747882899 -1776.45711115705 -0.179632328063 -1777.00864112313 -0.551529966075 -1777.01033105952 -0.001689936389 -1777.01036858514 -0.000037525626 -1777.01041427822 -0.000045693075 -1777.01041722458 -0.000002946357 -1777.01041806823 -0.000000843651 -1777.01041854176 -0.000000473538 -1777.01041916899 -0.000000627225 -1777.01041981972 -0.000000650731 -1777.01042060330 -0.000000783581 -1777.01042121367 -0.000000610373 -1777.01042155513 -0.000000341458 -1777.01042171291 -0.000000157776 -1777.01042174590 -0.000000032994 -1777.01042175566 -0.000000009763 -1777.01042175764 -0.000000001978 -1777.01042175878 -0.000000001134 -1777.01042175884 -0.000000000064 -1777.01042175888 -0.000000000041 -1777.01042175893 -0.000000000050 -1777.01042176 22 0.7795 1.586528380670e+03 -1.031006315717e+04 3.845742484852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570049602 LenY= 1568653660 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7795 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 C C C C C N H H H H I C C C C C C H H H H H C C B N N H C O C C F F F F F F 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 1 13 17 13 13 19 19 19 19 19 19 0.00108 -0.00114 0.00105 -0.00101 0.00179 -0.00748 -0.00022 0.00009 0.00010 -0.00023 0.00017 -0.00091 0.35728 -0.00201 0.02471 -0.00234 0.02378 0.00501 0.00506 0.00148 0.00044 0.00161 0.00433 -0.00092 0.02032 -0.00579 0.00012 -0.00022 -0.00501 0.00759 -0.00037 -0.00303 0.00043 -0.00013 -0.00017 0.00196 0.00146 -0.00003 1.21063 -1.27797 1.18243 -1.13091 2.00851 -2.41704 -1.00336 0.39119 0.44639 -1.00966 0.15090 -1.01788 401.65560 -2.26283 27.78336 -2.62843 26.73227 22.40951 22.60654 6.60428 1.98474 7.18707 4.86848 -1.03082 29.15207 -1.87207 0.04037 -0.97414 -5.63083 -4.60358 -0.41708 -3.40722 1.81249 -0.55066 -0.70865 8.25135 6.13256 -0.11362 0.43198 -0.45601 0.42192 -0.40354 0.71669 -0.86246 -0.35802 0.13959 0.15928 -0.36027 0.05385 -0.36321 143.32071 -0.80743 9.91379 -0.93789 9.53874 7.99627 8.06658 2.35657 0.70820 2.56452 1.73719 -0.36782 10.40218 -0.66800 0.01440 -0.34760 -2.00922 -1.64267 -0.14883 -1.21578 0.64674 -0.19649 -0.25286 2.94429 2.18825 -0.04054 0.40382 -0.42629 0.39442 -0.37723 0.66997 -0.80624 -0.33468 0.13049 0.14890 -0.33679 0.05034 -0.33953 133.97789 -0.75480 9.26753 -0.87675 8.91692 7.47501 7.54073 2.20295 0.66204 2.39735 1.62395 -0.34384 9.72408 -0.62446 0.01346 -0.32494 -1.87824 -1.53559 -0.13912 -1.13653 0.60458 -0.18368 -0.23638 2.75236 2.04560 -0.03790 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 -0.002898 0.000079 -0.002342 -0.000538 -0.000258 0.000167 0.000413 -0.000356 -0.000650 -0.001909 0.085601 -0.006672 0.389044 0.047385 0.011135 0.016421 0.010162 -0.006037 0.002192 0.004094 0.000941 -0.001941 -0.040446 0.003820 -0.012207 -0.000451 -0.027980 -0.000854 0.009541 -0.093788 0.000686 -0.000578 0.002558 0.000661 0.000221 -0.002914 0.000706 0.000525 -0.006523 0.003589 -0.008173 0.002468 -0.011172 0.007402 -0.001065 0.000460 -0.001051 -0.001680 -0.028281 0.059632 -0.260044 0.008737 -0.018650 0.008780 -0.014556 0.011516 0.004330 -0.001366 0.000654 0.003526 -0.037485 0.000171 -0.024588 0.003864 -0.029798 0.001475 0.000793 -0.136463 0.000003 0.000396 -0.000902 -0.000444 -0.000527 0.010470 0.005719 0.000305 0.009421 -0.003667 0.010515 -0.001931 0.011430 -0.007569 0.000651 -0.000104 0.001701 0.003588 -0.057320 -0.052960 -0.129000 -0.056122 0.007515 -0.025201 0.004394 -0.005479 -0.006522 -0.002727 -0.001596 -0.001584 0.077931 -0.003991 0.036795 -0.003413 0.057778 -0.000621 -0.010335 0.230251 -0.000689 0.000181 -0.001656 -0.000217 0.000306 -0.007556 -0.006425 -0.000830 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 -0.002686 0.001121 -0.001610 0.001505 -0.002289 -0.002662 0.000945 0.000274 0.000433 0.000179 -0.039330 -0.009544 -0.280557 0.041327 -0.011474 0.002273 -0.016912 0.002719 0.010170 0.003368 0.000166 -0.002195 -0.002718 -0.000439 -0.001833 0.008244 0.002023 -0.000934 0.002263 -0.004531 -0.000595 0.000333 -0.001214 -0.000058 0.000076 0.009154 0.010052 -0.000864 0.010222 -0.005082 0.009864 -0.006665 0.012807 -0.005117 -0.000896 -0.000525 -0.001146 0.001185 0.049089 -0.016434 -0.316455 -0.012223 -0.010222 -0.016338 -0.007224 0.000353 0.000758 -0.000906 -0.000532 -0.000901 0.018118 0.000574 0.024101 -0.038515 0.012314 -0.000035 -0.003805 0.125171 0.000635 0.000617 0.001335 0.000266 0.000791 -0.001057 0.001448 0.000627 -0.006668 -0.000318 -0.005277 0.000184 -0.003791 0.000433 -0.001350 -0.001084 -0.000287 0.001571 -0.019248 0.036480 0.091492 0.021414 -0.003256 0.016071 -0.001654 0.005427 0.001902 -0.000414 0.000790 0.003126 -0.019613 0.000459 0.000851 0.011035 0.001787 -0.001756 -0.003673 -0.015182 -0.000307 0.000649 -0.000241 -0.000375 0.000816 -0.002723 0.002114 -0.000616 -0.5241 0.675 0.5192 0.7153 0.6798 -0.1617 0.4622 -0.2866 0.8392 -0.0096 -0.0078 0.0173 -1.284 -1.042 2.325 -0.458 -0.372 0.83 -0.428 -0.347 0.776 1 C 13 0.5745 -0.0355 0.8177 -0.5615 0.7098 0.4253 0.5955 0.7035 -0.3879 -0.0072 0.0025 0.0047 -0.969 0.337 0.632 -0.346 0.12 0.226 -0.323 0.112 0.211 2 C 13 -0.3015 0.8774 0.3731 0.8365 0.4312 -0.3381 0.4576 -0.2102 0.864 -0.0099 -0.0072 0.017 -1.324 -0.961 2.284 -0.472 -0.343 0.815 -0.442 -0.32 0.762 3 C 13 0.6713 -0.1088 0.7332 -0.1493 0.9491 0.2775 0.726 0.2957 -0.6209 -0.0081 0.0023 0.0058 -1.082 0.307 0.775 -0.386 0.109 0.277 -0.361 0.102 0.259 4 C 13 0.0439 0.9896 0.1373 0.8437 0.0369 -0.5355 0.535 -0.1394 0.8333 -0.0118 -0.0085 0.0203 -1.583 -1.139 2.722 -0.565 -0.406 0.971 -0.528 -0.38 0.908 5 C 13 0.4534 0.0468 0.8901 0.8073 0.4016 -0.4324 -0.3777 0.9146 0.1443 -0.0102 0.0016 0.0086 -0.392 0.061 0.33 -0.14 0.022 0.118 -0.131 0.02 0.11 6 N 14 -0.2104 0.8922 0.3996 0.7963 -0.0807 0.5995 -0.5672 -0.4443 0.6935 -0.0019 -4.0E-4 0.0022 -1.01 -0.19 1.2 -0.36 -0.068 0.428 -0.337 -0.064 0.4 7 H 1 0.3971 0.4867 0.7781 0.8715 -0.4656 -0.1536 0.2876 0.7391 -0.6091 -0.001 -4.0E-4 0.0015 -0.56 -0.219 0.779 -0.2 -0.078 0.278 -0.187 -0.073 0.26 8 H 1 -0.6921 0.696 -0.1912 0.6111 0.706 0.3579 -0.3841 -0.1309 0.914 -0.0014 -8.0E-4 0.0022 -0.748 -0.438 1.187 -0.267 -0.156 0.423 -0.25 -0.146 0.396 9 H 1 0.7264 0.6127 -0.3115 -0.6606 0.7474 -0.0702 0.1898 0.2568 0.9477 -0.0023 -0.002 0.0043 -1.209 -1.059 2.268 -0.432 -0.378 0.809 -0.403 -0.353 0.757 10 H 1 -0.246 0.1892 0.9506 0.3325 0.9377 -0.1006 0.9105 -0.2914 0.2936 -0.0739 -0.0402 0.114 -7.939 -4.317 12.256 -2.833 -1.54 4.373 -2.648 -1.44 4.088 11 I 127 0.2174 -0.2557 0.942 0.9605 0.2278 -0.1598 -0.1737 0.9395 0.2951 -0.0667 -0.0062 0.0729 -8.944 -0.832 9.777 -3.192 -0.297 3.489 -2.984 -0.278 3.261 12 C 13 0.4143 0.8861 0.2078 0.2856 -0.3434 0.8947 0.8642 -0.3113 -0.3953 -0.3698 -0.2651 0.6349 -49.618 -35.576 85.194 -17.705 -12.694 30.399 -16.551 -11.867 28.418 13 C 13 0.2287 -0.3734 0.899 -0.4882 0.755 0.4378 0.8422 0.539 0.0096 -0.0681 -0.0056 0.0737 -9.142 -0.747 9.889 -3.262 -0.267 3.529 -3.049 -0.249 3.299 14 C 13 0.3589 0.9092 0.2108 0.4745 -0.3723 0.7977 0.8037 -0.1863 -0.5651 -0.0239 0.003 0.021 -3.212 0.396 2.815 -1.146 0.141 1.005 -1.071 0.132 0.939 15 C 13 0.2913 -0.3331 0.8968 0.4066 0.8916 0.1991 0.8659 -0.3066 -0.3952 -0.0365 0.0134 0.0231 -4.895 1.799 3.096 -1.747 0.642 1.105 -1.633 0.6 1.033 16 C 13 0.4662 0.8683 0.1694 0.2261 -0.3021 0.9261 0.8553 -0.3935 -0.3371 -0.024 0.0032 0.0208 -3.215 0.425 2.79 -1.147 0.152 0.995 -1.072 0.142 0.931 17 C 13 0.4358 -0.3075 0.8459 0.8895 0.0035 -0.457 0.1375 0.9516 0.275 -0.0073 -0.0062 0.0135 -3.879 -3.312 7.191 -1.384 -1.182 2.566 -1.294 -1.105 2.399 18 H 1 0.532 -0.5574 0.6374 -0.5258 0.3726 0.7647 0.6637 0.742 0.0948 -0.0076 -0.0061 0.0137 -4.03 -3.264 7.294 -1.438 -1.165 2.603 -1.344 -1.089 2.433 19 H 1 -0.4399 0.8893 -0.125 0.0496 0.163 0.9854 0.8967 0.4272 -0.1158 -0.003 -0.0028 0.0058 -1.587 -1.516 3.103 -0.566 -0.541 1.107 -0.529 -0.506 1.035 20 H 1 0.1891 -0.2958 0.9363 0.0172 0.9544 0.2981 0.9818 0.0403 -0.1856 -0.002 9.0E-4 0.001 -1.042 0.482 0.56 -0.372 0.172 0.2 -0.348 0.161 0.187 21 H 1 -0.261 -0.4813 0.8368 0.9192 0.1409 0.3677 -0.2949 0.8652 0.4056 -0.0031 -0.0026 0.0057 -1.655 -1.408 3.062 -0.59 -0.502 1.093 -0.552 -0.47 1.021 22 H 1 0.9834 -0.0844 -0.1608 0.1083 0.9833 0.146 0.1458 -0.161 0.9761 -0.0432 -0.0407 0.0839 -5.794 -5.461 11.255 -2.067 -1.949 4.016 -1.933 -1.822 3.754 23 C 13 -0.0783 -0.1148 0.9903 0.0998 0.9875 0.1224 0.9919 -0.1084 0.0658 -0.0041 2.0E-4 0.0039 -0.549 0.025 0.524 -0.196 0.009 0.187 -0.183 0.008 0.175 24 C 13 0.4488 0.8743 -0.185 0.8094 -0.4854 -0.3306 0.3788 0.0013 0.9255 -0.0257 -0.021 0.0467 -4.402 -3.587 7.989 -1.571 -1.28 2.851 -1.468 -1.197 2.665 25 B 11 0.6629 -0.2729 0.6972 0.23 0.9604 0.1572 0.7125 -0.0562 -0.6994 -0.0444 0.0076 0.0367 -1.711 0.295 1.416 -0.61 0.105 0.505 -0.571 0.098 0.472 26 N 14 -0.6892 0.7201 0.0806 0.711 0.6935 -0.1165 0.1398 0.023 0.9899 -0.0315 -0.028 0.0596 -1.216 -1.081 2.297 -0.434 -0.386 0.82 -0.406 -0.361 0.766 27 N 14 0.4815 0.5069 0.715 0.8472 -0.0603 -0.5278 -0.2244 0.8599 -0.4585 -0.0019 -8.0E-4 0.0027 -1.008 -0.409 1.416 -0.36 -0.146 0.505 -0.336 -0.136 0.472 28 H 1 0.1434 0.2519 0.9571 -0.3237 0.9258 -0.1952 0.9352 0.2818 -0.2143 -0.0119 8.0E-4 0.0111 -1.593 0.104 1.489 -0.568 0.037 0.531 -0.531 0.035 0.497 29 C 13 -0.5001 0.8413 0.205 0.8036 0.5391 -0.2522 0.3227 -0.0386 0.9457 -0.1375 -0.1361 0.2736 9.947 9.849 -19.796 3.549 3.514 -7.064 3.318 3.285 -6.603 30 O 17 -0.3303 0.097 0.9389 0.4669 0.8813 0.0732 0.8203 -0.4626 0.3364 -9.0E-4 -3.0E-4 0.0013 -0.127 -0.045 0.172 -0.045 -0.016 0.061 -0.042 -0.015 0.057 31 C 13 0.8658 0.0274 -0.4996 -0.355 0.7372 -0.5748 0.3526 0.6751 0.648 -9.0E-4 -3.0E-4 0.0012 -0.124 -0.036 0.16 -0.044 -0.013 0.057 -0.041 -0.012 0.053 32 C 13 -0.3057 -0.1241 0.944 0.2329 0.9516 0.2006 0.9232 -0.2812 0.262 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3.84026 3.84345 3.85295 3.85696 3.86192 3.86557 3.86900 3.87575 3.87990 3.88450 3.89384 3.89713 3.90615 3.90875 3.91353 3.92323 3.92707 3.93369 3.95542 3.96418 3.96939 3.97207 3.97456 3.98504 3.98900 3.99077 3.99475 4.00028 4.00655 4.00993 4.02324 4.03492 4.04182 4.05303 4.06242 4.06738 4.07422 4.08041 4.09096 4.09271 4.09916 4.11300 4.11709 4.12108 4.13895 4.14804 4.16220 4.16508 4.17697 4.18191 4.18888 4.19442 4.19461 4.19881 4.20621 4.21379 4.21899 4.23096 4.23690 4.24993 4.26627 4.27730 4.28086 4.28469 4.29820 4.30331 4.31222 4.32587 4.33201 4.35234 4.35521 4.36400 4.37488 4.38231 4.38923 4.39331 4.40068 4.40240 4.40766 4.41234 4.42839 4.43818 4.44601 4.46357 4.47133 4.48496 4.48941 4.50746 4.52557 4.52968 4.55701 4.59626 4.60957 4.62441 4.62532 4.64917 4.66233 4.66824 4.67539 4.68271 4.68823 4.69737 4.70305 4.71503 4.75330 4.75854 4.76567 4.77511 4.77865 4.79283 4.79952 4.80342 4.81286 4.81324 4.83091 4.85131 4.86325 4.86779 4.87270 4.89715 4.92057 4.92579 4.94926 4.96001 4.97518 4.98102 4.99090 5.01234 5.03850 5.04337 5.05203 5.05805 5.06706 5.08552 5.10248 5.11983 5.12937 5.13590 5.15733 5.18350 5.19422 5.22335 5.23017 5.23694 5.23851 5.25100 5.25730 5.26713 5.27746 5.28067 5.28958 5.30895 5.31148 5.32869 5.33855 5.35772 5.36238 5.38616 5.39065 5.39517 5.39925 5.43174 5.44732 5.46110 5.47667 5.48525 5.49653 5.50769 5.51191 5.55142 5.56605 5.57669 5.60774 5.61988 5.64732 5.67136 5.68197 5.69376 5.70381 5.70785 5.71682 5.73355 5.74158 5.77742 5.79607 5.80210 5.82092 5.82660 5.99660 6.01438 6.02928 6.08114 6.08586 6.12428 6.20073 6.21186 6.23453 6.23737 6.26343 6.47511 6.53570 6.64045 6.72054 6.79767 6.79969 6.88411 6.88637 6.90126 6.92807 6.92930 6.92995 6.93156 6.93795 6.93847 6.94271 6.94301 6.94371 6.94446 6.95127 6.95551 6.95682 6.96299 6.96870 6.98232 7.05924 7.06413 7.07440 7.07688 7.09046 7.09755 7.14945 7.15166 7.15319 7.16637 7.19959 7.20190 7.22961 7.23213 7.45171 7.45843 7.47134 7.47742 7.51167 7.53578 7.62264 7.62800 7.69005 7.69334 7.71655 7.72552 8.37346 8.37402 8.40118 8.40213 8.41082 8.41448 8.54704 8.55194 8.58215 8.58334 8.65635 8.66420 8.78909 8.79186 8.86930 8.87504 8.88525 8.89448 8.98141 8.98638 9.03923 9.04323 9.08156 9.08211 9.09432 9.10017 9.19550 9.19835 9.24733 9.25220 15.83828 22.81935 22.97631 22.98264 23.00854 23.08834 23.09170 23.17464 23.18629 23.20259 23.25170 23.27081 23.30143 23.34353 23.50265 23.86419 23.99346 32.62207 32.70206 33.04855 34.87870 35.08891 35.12623 43.12930 44.09764 57.24328 57.26976 57.39561 57.41105 57.45485 57.53489 119.78224 2-A. -9.4886 -3.8053 4.9142 11.3430 -177.4078 -173.7069 -171.2036 7.4107 -15.1846 -4.2544 -3.3017 0.3992 2.9026 7.4107 -15.1846 -4.2544 -74.0274 -39.7734 -58.4510 -33.8353 -32.0599 35.5617 12.2467 -10.0509 -11.5167 10.2932 -8227.7531 -3323.1791 -1841.1623 67.8165 -168.6891 64.5886 19.0365 -21.1000 72.8767 -1898.6944 -1623.5526 -871.8337 8.4528 -61.4931 48.4159 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-07-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1777.0104218 S2=0.779529 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