Gaussian 16 GINC-EXP-2-35 CLIN7 TS 5-7 ES64L-G16RevC.01 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=7,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6624,-.2717,-.7114;-.8295,.9542,-1.0365;.382,.8271,-.0863;1.4477,-.2256,-.411;.89,-1.5983,-.0313;-.5434,-1.7166,-.5015;.85,1.8083,.0134;-.6231,1.1069,-2.096;1.6151,-.2145,-1.4985;1.4578,-2.4055,-.5015;.9534,-1.754,1.0506;-.556,-1.6971,-1.5973;-1.0903,-2.6071,-.1977;-2.8398,-.6918,-1.53;-2.5748,-.7939,-2.584;-3.2855,-1.6244,-1.1826;-3.6036,.0876,-1.4579;2.8035,.0743,.2658;2.6082,.2491,1.3341;3.7718,-1.1044,.1512;4.737,-.8431,.59;3.4175,-1.9985,.6693;3.951,-1.3658,-.8971;3.4598,1.3277,-.316;2.8402,2.2237,-.2298;4.3972,1.5396,.2025;3.6956,1.1852,-1.3754;-1.6134,2.1048,-.3427;-2.6671,2.1388,-.6263;-1.1726,3.0597,-.6347;-.495,.5368,1.1475;.0003,.3182,2.0932;-1.3979,1.8088,1.1634;-.8586,2.6146,1.6643;-2.3322,1.6621,1.7092;-1.442,-.5374,.6512;-2.2875,-1.3322,1.5875;-2.8472,-.6324,2.2151;-3.0043,-1.978,1.0805;-1.669,-1.9339,2.2576; g16 Output=/home/clin7/P02/QM/sesqui/5–7/CL_P02_sesqui_5-7.log nprocshared=16 mem=32GB chk=sesqui_5-7.chk # opt=(calcfc,ts,noeigen,maxstep=7,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=7,9=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=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=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=1,8=7,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=7,9=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 TS 5-7 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5172 1.4943 1.4056 1.5449 1.0902 1.5556 1.5328 1.0917 1.5413 1.5295 1.1004 1.5447 1.5132 1.0932 1.0949 1.096 1.0884 1.0916 1.0905 1.0936 1.0999 1.5297 1.5298 1.092 1.0924 1.0952 1.0928 1.092 1.0946 1.0917 1.0915 1.55 1.0897 1.5599 1.5156 1.0913 1.092 1.4911 1.094 1.0899 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A75 A76 A77 A78 A79 A80 A81 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 12 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 13 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 31 37 37 38 39 40 39 40 40 122.8387 105.925 126.9736 103.4283 115.1762 103.0294 117.4354 100.467 115.1667 118.129 108.5743 93.5349 109.7865 115.8337 109.8842 108.0784 107.949 112.5894 108.0465 112.674 107.3118 109.7782 111.5043 110.5951 107.4935 110.5373 106.8568 108.6778 116.9533 106.7297 111.3434 112.8287 108.2922 109.0724 107.4515 107.6414 107.4924 111.9113 111.6545 107.9151 108.3774 109.3425 110.1845 112.9408 111.0531 106.9747 107.2806 108.1635 113.4881 110.2888 110.7211 106.8655 107.7714 107.448 113.1755 108.9247 102.8296 107.0362 113.1129 111.7723 118.287 100.5961 103.112 114.6927 115.2197 102.6862 103.0781 111.9425 113.1023 108.7093 113.0064 107.0099 106.3481 128.3576 121.7662 108.0214 113.3715 110.96 108.0181 106.8603 109.3515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 14 14 14 36 36 36 2 2 2 36 36 36 2 2 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 10 10 11 11 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 32 32 33 33 1 1 1 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 31 37 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 37 1 37 1 37 38 39 40 38 39 40 -170.3981 -40.9299 85.3041 31.3902 160.8584 -72.9076 53.8242 176.8578 -64.0991 -152.7126 -29.679 89.3641 0.7681 159.4841 -156.255 2.461 73.9377 -160.288 -47.9387 -54.14 71.6343 -176.0164 -179.8129 -54.0387 58.3107 -53.1053 -172.0314 69.2677 -159.6731 81.4008 -37.3001 73.1348 -45.7913 -164.4922 -75.7936 40.8405 159.1059 159.0238 -84.342 33.9234 33.8702 150.5044 -91.2302 176.7378 -57.5788 48.2627 53.0469 178.7303 -75.4282 -72.0565 53.6269 159.4683 43.9403 162.954 -78.2945 -72.6306 46.3832 165.1347 168.9905 -71.9958 46.7557 51.0352 169.3553 -67.7016 -71.5171 46.803 169.7462 169.6743 -72.0056 50.9375 65.5989 -173.5514 -55.8525 64.9972 -172.132 -51.2823 176.939 -63.499 58.2122 -64.9926 54.5694 176.2806 52.6945 172.2565 -66.0323 58.0586 177.9208 -63.2871 -60.15 59.7122 178.5043 -177.5466 -57.6844 61.1077 0.9393 117.594 -121.4264 123.3544 -119.9909 0.9888 -115.7494 0.9053 121.885 35.8235 -83.104 158.2535 163.895 44.9675 -73.675 -70.3578 170.7148 52.0722 -32.7243 166.8356 -163.0811 36.4788 71.5146 -88.9255 -102.6234 17.0424 140.5535 53.1915 172.8573 -63.6316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 350 A 350 A 595 350 1127.7968839968 40 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02032 0.00166 0.00254 0.00288 0.00322 0.00390 0.00424 0.00573 0.01212 0.01901 0.01933 0.02151 0.02457 0.02605 0.02749 0.03463 0.03578 0.03659 0.03865 0.03978 0.04088 0.04131 0.04169 0.04304 0.04374 0.04498 0.04533 0.04606 0.04670 0.04688 0.04774 0.04850 0.05058 0.05263 0.05453 0.05495 0.05723 0.05787 0.05915 0.05982 0.06481 0.07019 0.07614 0.08174 0.08660 0.09000 0.09171 0.10386 0.10895 0.12075 0.12094 0.12448 0.12536 0.12552 0.13054 0.13210 0.13490 0.13997 0.14098 0.14413 0.15028 0.15165 0.15262 0.15491 0.16531 0.17432 0.17801 0.18671 0.19167 0.19738 0.20728 0.22028 0.22773 0.23749 0.24090 0.25194 0.25979 0.26908 0.27457 0.29289 0.29617 0.30033 0.30616 0.31637 0.31990 0.32898 0.33712 0.33892 0.34160 0.34279 0.34471 0.34582 0.34631 0.34732 0.34739 0.34810 0.34866 0.34952 0.35053 0.35146 0.35171 0.35211 0.35267 0.35270 0.35323 0.35446 0.35539 0.35573 0.35713 0.35871 0.36624 0.42143 0.87267 2.36495 4.458971564e-09 -4.75066100e-08 Linear search 1 2 0.00019255 0.00000003 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.86716 2.82382 2.65618 2.91944 2.06020 2.93957 2.89653 2.06292 2.91269 2.89040 2.07940 2.91901 2.85954 2.06577 2.06897 2.07113 2.05671 2.06284 2.06073 2.06668 2.07858 2.89078 2.89093 2.06355 2.06442 2.06954 2.06510 2.06361 2.06848 2.06306 2.06261 2.92913 2.05914 2.94788 2.86399 2.06228 2.06351 2.81781 2.06739 2.05966 2.06441 2.14394 1.84874 2.21611 1.80516 2.01020 1.79820 2.04963 1.75348 2.01004 2.06174 1.89498 1.63249 1.91614 2.02168 1.91784 1.88632 1.88406 1.96506 1.88577 1.96653 1.87294 1.91599 1.94612 1.93025 1.87612 1.92924 1.86500 1.89679 2.04122 1.86279 1.94331 1.96923 1.89006 1.90367 1.87538 1.87870 1.87610 1.95322 1.94874 1.88347 1.89154 1.90839 1.92308 1.97119 1.93824 1.86706 1.87240 1.88781 1.98074 1.92490 1.93245 1.86515 1.88097 1.87532 1.97528 1.90110 1.79472 1.86813 1.97419 1.95080 2.06450 1.75573 1.79964 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-0.00013 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00010 0.00010 0.00010 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00018 0.00018 0.00018 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00022 -0.00007 -0.00015 -0.00001 -0.00017 -0.00003 -0.00007 -0.00003 -0.00004 -0.00025 -0.00021 -0.00022 2.86710 2.82381 2.65621 2.91950 2.06020 2.93965 2.89658 2.06292 2.91271 2.89044 2.07939 2.91905 2.85959 2.06577 2.06897 2.07112 2.05672 2.06284 2.06073 2.06669 2.07858 2.89081 2.89096 2.06355 2.06442 2.06955 2.06510 2.06361 2.06849 2.06306 2.06262 2.92915 2.05914 2.94789 2.86405 2.06228 2.06352 2.81783 2.06739 2.05966 2.06442 2.14396 1.84879 2.21616 1.80519 2.01022 1.79817 2.04967 1.75344 2.01002 2.06188 1.89495 1.63249 1.91614 2.02153 1.91787 1.88630 1.88412 1.96499 1.88578 1.96652 1.87298 1.91595 1.94612 1.93026 1.87610 1.92931 1.86498 1.89679 2.04113 1.86289 1.94330 1.96924 1.89005 1.90369 1.87537 1.87870 1.87609 1.95322 1.94875 1.88347 1.89154 1.90838 1.92308 1.97119 1.93824 1.86707 1.87240 1.88781 1.98074 1.92490 1.93245 1.86516 1.88097 1.87532 1.97528 1.90106 1.79471 1.86815 1.97421 1.95080 2.06448 1.75578 1.79960 2.00177 2.01095 1.79224 1.79906 1.95377 1.97399 1.89734 1.97234 1.86768 1.85608 2.24025 2.12523 1.88532 1.97871 1.93660 1.88530 1.86505 1.90854 -2.97393 -0.71420 1.48897 0.54765 2.80738 -1.27264 0.93939 3.08676 -1.11873 -2.66500 -0.51763 1.56006 0.01366 2.78362 -2.72721 0.04275 1.29040 -2.79751 -0.83662 -0.94505 1.25022 -3.07207 -3.13843 -0.94315 1.01774 -0.92697 -3.00262 1.20885 -2.78694 1.42060 -0.65111 1.27632 -0.79933 -2.87104 -1.32279 0.71290 2.77706 2.77546 -1.47204 0.59212 0.59119 2.62688 -1.59215 3.08466 -1.00491 0.84241 0.92574 3.11936 -1.31651 -1.25764 0.93598 2.78330 0.76700 2.84414 -1.36646 -1.26761 0.80953 2.88211 2.94943 -1.25662 0.81597 0.89072 2.95578 -1.18163 -1.24814 0.81693 2.96270 2.96141 -1.25670 0.88907 1.14476 -3.02912 -0.97494 1.13437 -3.00440 -0.89509 3.08817 -1.10827 1.01599 -1.13434 0.95241 3.07667 0.91967 3.00642 -1.15250 1.01341 3.10539 -1.10448 -1.04973 1.04226 3.11557 -3.09867 -1.00668 1.06663 0.01653 2.05255 -2.11915 2.15308 -2.09409 0.01740 -2.02003 0.01598 2.12747 0.62513 -1.45055 2.76193 2.86042 0.78473 -1.28598 -1.22806 2.97944 0.90873 -0.57136 2.91176 -2.84645 0.63667 1.24799 -1.55207 -1.79118 0.29741 2.45308 0.92812 3.01672 -1.11080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000926 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.152382e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5172 1.4943 1.4056 1.5449 1.0902 1.5556 1.5328 1.0917 1.5413 1.5295 1.1004 1.5447 1.5132 1.0932 1.0949 1.096 1.0884 1.0916 1.0905 1.0936 1.0999 1.5297 1.5298 1.092 1.0924 1.0952 1.0928 1.092 1.0946 1.0917 1.0915 1.55 1.0897 1.5599 1.5156 1.0913 1.092 1.4911 1.094 1.0899 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 12 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 13 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 31 37 37 38 39 40 39 40 40 122.8387 105.925 126.9736 103.4283 115.1762 103.0294 117.4354 100.467 115.1667 118.129 108.5743 93.5349 109.7865 115.8337 109.8842 108.0784 107.949 112.5894 108.0465 112.674 107.3118 109.7782 111.5043 110.5951 107.4935 110.5373 106.8568 108.6778 116.9533 106.7297 111.3434 112.8287 108.2922 109.0724 107.4515 107.6414 107.4924 111.9113 111.6545 107.9151 108.3774 109.3425 110.1845 112.9408 111.0531 106.9747 107.2806 108.1635 113.4881 110.2888 110.7211 106.8655 107.7714 107.448 113.1755 108.9247 102.8296 107.0362 113.1129 111.7723 118.287 100.5961 103.112 114.6927 115.2197 102.6862 103.0781 111.9425 113.1023 108.7093 113.0064 107.0099 106.3481 128.3576 121.7662 108.0214 113.3715 110.96 108.0181 106.8603 109.3515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 36 36 36 2 2 2 36 36 36 2 2 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 10 10 11 11 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 32 32 33 33 1 1 1 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 31 37 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 37 1 37 1 37 38 39 40 38 39 -170.3981 -40.9299 85.3041 31.3902 160.8584 -72.9076 53.8242 176.8578 -64.0991 -152.7126 -29.679 89.3641 0.7681 159.4841 -156.255 2.461 73.9377 -160.288 -47.9387 -54.14 71.6343 -176.0164 -179.8129 -54.0387 58.3107 -53.1053 -172.0314 69.2677 -159.6731 81.4008 -37.3001 73.1348 -45.7913 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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1.0215611 0.4695757 0.4118065 12 -586.302954903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187576. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.02D-01 7.41D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.40D-02 1.27D-02. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.66D-05 1.14D-03. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.82D-07 4.27D-05. 117 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.70D-10 1.25D-06. 86 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.95D-13 4.35D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.36D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 674 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. PT4794.600S Tue Mar 3 14:38:17 2026 -10.47491 -10.47428 -10.45399 -10.41149 -10.41141 -10.40396 -10.40378 -10.39631 -10.39550 -10.39167 -10.38985 -10.38449 -10.36534 -10.33484 -10.33475 -1.11245 -0.99661 -0.98427 -0.94932 -0.92264 -0.88682 -0.87314 -0.86890 -0.81616 -0.79961 -0.78211 -0.74929 -0.72170 -0.69717 -0.67653 -0.66954 -0.65601 -0.63318 -0.62652 -0.60536 -0.59411 -0.58264 -0.57089 -0.56986 -0.56756 -0.55572 -0.55150 -0.54227 -0.53861 -0.52180 -0.52009 -0.51073 -0.50317 -0.49546 -0.49215 -0.48535 -0.47816 -0.46800 -0.45705 -0.44709 -0.43884 -0.43616 -0.17349 -0.10680 -0.06344 -0.03769 -0.02942 -0.01952 -0.00913 -0.00137 0.00179 0.00746 0.01213 0.02041 0.02528 0.02913 0.03163 0.03570 0.04720 0.05323 0.05671 0.06144 0.06793 0.07092 0.07793 0.07887 0.08422 0.08958 0.09715 0.10237 0.10599 0.11437 0.12375 0.12629 0.12953 0.13758 0.14242 0.15743 0.16431 0.18456 0.18677 0.19638 0.20400 0.21230 0.26726 0.33513 0.35290 0.35729 0.37644 0.38242 0.39296 0.40461 0.41163 0.42136 0.44335 0.44891 0.46739 0.47818 0.48951 0.50510 0.51282 0.51377 0.52310 0.53671 0.54845 0.55231 0.55802 0.57015 0.57767 0.59727 0.60678 0.61392 0.61707 0.62338 0.63772 0.66267 0.67309 0.68402 0.68655 0.70564 0.70608 0.70821 0.71321 0.72448 0.73827 0.74190 0.75219 0.76489 0.76777 0.77311 0.77685 0.78211 0.79280 0.79397 0.79848 0.81013 0.81207 0.81563 0.81820 0.82812 0.83558 0.84589 0.85778 0.86156 0.86640 0.86926 0.88353 0.90495 0.92318 0.93105 0.93753 0.95252 0.96871 0.97281 1.01905 1.04177 1.06760 1.08348 1.13351 1.15293 1.20091 1.23452 1.26390 1.28918 1.30060 1.32261 1.33679 1.35724 1.38494 1.39884 1.42781 1.44778 1.45640 1.47249 1.48492 1.49468 1.52720 1.53609 1.55414 1.56647 1.59960 1.62428 1.62841 1.64264 1.66329 1.67636 1.67906 1.69222 1.70665 1.72049 1.73334 1.73916 1.74179 1.76418 1.76851 1.77638 1.79016 1.80751 1.82311 1.84632 1.85508 1.86265 1.87205 1.87973 1.89019 1.89751 1.89951 1.91065 1.91930 1.93099 1.93403 1.95358 1.96248 1.97436 1.97611 1.97915 1.98609 2.00411 2.01629 2.02570 2.03663 2.04100 2.04318 2.05374 2.05803 2.06704 2.06948 2.11190 2.11353 2.13549 2.15866 2.17075 2.17679 2.18741 2.20702 2.22548 2.23059 2.23375 2.24609 2.26611 2.27978 2.28768 2.29419 2.29971 2.31223 2.32871 2.33561 2.34738 2.35919 2.38854 2.39829 2.40683 2.41048 2.42570 2.44835 2.45651 2.47068 2.48251 2.50103 2.51597 2.53112 2.54759 2.56444 2.57320 2.58464 2.59528 2.60033 2.61013 2.63335 2.63366 2.63768 2.65503 2.66533 2.68235 2.69096 2.69939 2.70681 2.71626 2.73374 2.75255 2.76004 2.77187 2.79200 2.79844 2.80513 2.81900 2.82746 2.84238 2.84339 2.85162 2.85527 2.88117 2.91920 2.95564 3.01726 3.06427 3.10931 3.12479 3.13455 3.14864 3.16087 3.20775 3.22097 3.25991 3.27619 3.29426 3.30175 3.31260 3.31771 3.33547 3.34316 3.34882 3.35518 3.36750 3.37892 3.40698 3.41952 3.44852 3.45749 3.46451 4.16263 4.23888 4.33926 4.36486 4.38253 4.44497 4.45463 4.49566 4.57630 4.59132 4.62840 4.71641 4.77083 4.83624 4.87557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H H H C H H H C H C H H H C H H H C H H C H C H H C C H H H 0.055333 -0.146499 -0.148711 -0.074952 -0.261688 -0.327626 0.165343 0.167129 0.141039 0.190571 0.162898 0.228328 0.217676 -0.410118 0.188406 0.173734 0.200278 -0.133335 0.129468 -0.401143 0.160528 0.135409 0.142518 -0.397271 0.130380 0.161331 0.145406 -0.257654 0.160708 0.186889 -0.147379 0.168847 -0.261613 0.188102 0.160552 0.063705 -0.423044 0.200914 0.172751 0.192791 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 18 20 24 28 31 33 36 37 C C C C C C C C C C C C C C C 0.055333 0.020630 0.016632 0.066087 0.091782 0.118378 0.152299 -0.003867 0.037312 0.039845 0.089943 0.021468 0.087041 0.063705 0.143412 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 204.638 -6.174 209.228 -0.803 2.767 207.378 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3126 -1.6415 -0.2995 4.6241 -68.0755 -78.1489 -81.0992 2.7084 0.7809 0.6637 7.6990 -2.3743 -5.3247 2.7084 0.7809 0.6637 -18.3915 -2.8106 -1.1822 -12.6353 -7.5515 -1.2734 -15.9700 -4.7265 1.1855 1.1974 -2375.4753 -941.7217 -546.5505 29.6605 26.6421 7.9564 2.4998 -2.2083 1.0077 -572.4694 -493.6954 -251.6512 1.0497 -1.8603 6.9660 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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) 0 1-A -586.3029549 5.742E-9 6.944E-6 5.7240123,-1.765257,-3.9587553,2.0136151,0.5806074,0.4934744 C01 [X(C15H25)] -1.6967024 -0.6458282 -0.1178181 0.|0.|0.|0.|0.|0. -0.000010214 0.000022119 -0.000000236 -0.000003910 -0.000011243 -0.000015427 0.000006141 0.000010723 -0.000007164 0.000003801 -0.000006070 -0.000007653 -0.000003471 -0.000002948 0.000021924 -0.000016421 0.000003674 -0.000040703 -0.000000673 0.000000379 0.000002160 0.000000141 0.000002429 0.000000090 0.000000677 0.000000888 0.000000057 -0.000001288 -0.000000254 0.000000070 0.000005223 -0.000000980 0.000000213 0.000009844 -0.000008767 -0.000002460 0.000002164 0.000000464 0.000008215 -0.000002805 0.000002196 -0.000001623 0.000002786 0.000002897 -0.000002008 0.000000230 0.000000988 -0.000002500 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AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6624,-.2717,-.7114;-.8295,.9542,-1.0365;.382,.8271,-.0863;1.4477,-.2256,-.411;.89,-1.5983,-.0313;-.5434,-1.7166,-.5015;.85,1.8083,.0134;-.6231,1.1069,-2.096;1.6151,-.2145,-1.4985;1.4578,-2.4055,-.5015;.9534,-1.754,1.0506;-.556,-1.6971,-1.5973;-1.0904,-2.6071,-.1977;-2.8398,-.6918,-1.53;-2.5748,-.7939,-2.584;-3.2855,-1.6244,-1.1826;-3.6036,.0876,-1.4579;2.8035,.0743,.2658;2.6082,.2491,1.3341;3.7718,-1.1044,.1512;4.737,-.8431,.59;3.4175,-1.9985,.6693;3.9511,-1.3658,-.8971;3.4598,1.3277,-.316;2.8402,2.2237,-.2299;4.3972,1.5396,.2025;3.6956,1.1852,-1.3754;-1.6134,2.1048,-.3427;-2.6671,2.1388,-.6263;-1.1726,3.0597,-.6347;-.495,.5368,1.1475;.0003,.3182,2.0932;-1.3979,1.8088,1.1634;-.8586,2.6146,1.6643;-2.3322,1.6621,1.7092;-1.442,-.5374,.6512;-2.2875,-1.3322,1.5875;-2.8472,-.6325,2.2151;-3.0043,-1.978,1.0805;-1.669,-1.9339,2.2576; Gaussian 16 GINC-EXP-2-35 CLIN7 TS 5-7 ES64L-G16RevC.01 114 C1[X(C15H25)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6624,-.2717,-.7114;-.8295,.9542,-1.0365;.382,.8271,-.0863;1.4477,-.2256,-.411;.89,-1.5983,-.0313;-.5434,-1.7166,-.5015;.85,1.8083,.0134;-.6231,1.1069,-2.096;1.6151,-.2145,-1.4985;1.4578,-2.4055,-.5015;.9534,-1.754,1.0506;-.556,-1.6971,-1.5973;-1.0903,-2.6071,-.1977;-2.8398,-.6918,-1.53;-2.5748,-.7939,-2.584;-3.2855,-1.6244,-1.1826;-3.6036,.0876,-1.4579;2.8035,.0743,.2658;2.6082,.2491,1.3341;3.7718,-1.1044,.1512;4.737,-.8431,.59;3.4175,-1.9985,.6693;3.9511,-1.3658,-.8971;3.4598,1.3277,-.316;2.8402,2.2237,-.2299;4.3972,1.5396,.2025;3.6956,1.1852,-1.3754;-1.6134,2.1048,-.3427;-2.6671,2.1388,-.6263;-1.1726,3.0597,-.6347;-.495,.5368,1.1475;.0003,.3182,2.0932;-1.3979,1.8088,1.1634;-.8586,2.6146,1.6643;-2.3322,1.6621,1.7092;-1.442,-.5374,.6512;-2.2875,-1.3322,1.5875;-2.8472,-.6325,2.2151;-3.0043,-1.978,1.0805;-1.669,-1.9339,2.2576; TS 5-7 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5172 1.4943 1.4056 1.5449 1.0902 1.5556 1.5328 1.0917 1.5413 1.5295 1.1004 1.5447 1.5132 1.0932 1.0949 1.096 1.0884 1.0916 1.0905 1.0936 1.0999 1.5297 1.5298 1.092 1.0924 1.0952 1.0928 1.092 1.0946 1.0917 1.0915 1.55 1.0897 1.5599 1.5156 1.0913 1.092 1.4911 1.094 1.0899 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A75 A76 A77 A78 A79 A80 A81 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 12 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 13 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 31 37 37 38 39 40 39 40 40 122.8387 105.925 126.9736 103.4283 115.1762 103.0294 117.4354 100.467 115.1667 118.129 108.5743 93.5349 109.7865 115.8337 109.8842 108.0784 107.949 112.5894 108.0465 112.674 107.3118 109.7782 111.5043 110.5951 107.4935 110.5373 106.8568 108.6778 116.9533 106.7297 111.3434 112.8287 108.2922 109.0724 107.4515 107.6414 107.4924 111.9113 111.6545 107.9151 108.3774 109.3425 110.1845 112.9408 111.0531 106.9747 107.2806 108.1635 113.4881 110.2888 110.7211 106.8655 107.7714 107.448 113.1755 108.9247 102.8296 107.0362 113.1129 111.7723 118.287 100.5961 103.112 114.6927 115.2197 102.6862 103.0781 111.9425 113.1023 108.7093 113.0064 107.0099 106.3481 128.3576 121.7662 108.0214 113.3715 110.96 108.0181 106.8603 109.3515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 14 14 14 36 36 36 2 2 2 36 36 36 2 2 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 10 10 11 11 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 32 32 33 33 1 1 1 31 31 31 1 1 1 1 1 1 1 1 1 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160.8584 -72.9076 53.8242 176.8578 -64.0991 -152.7126 -29.679 89.3641 0.7681 159.4841 -156.255 2.461 73.9377 -160.288 -47.9387 -54.14 71.6343 -176.0164 -179.8129 -54.0387 58.3107 -53.1053 -172.0314 69.2677 -159.6731 81.4008 -37.3001 73.1348 -45.7913 -164.4922 -75.7936 40.8405 159.1059 159.0238 -84.342 33.9234 33.8702 150.5044 -91.2302 176.7378 -57.5788 48.2627 53.0469 178.7303 -75.4282 -72.0565 53.6269 159.4683 43.9403 162.954 -78.2945 -72.6306 46.3832 165.1347 168.9905 -71.9958 46.7557 51.0352 169.3553 -67.7016 -71.5171 46.803 169.7462 169.6743 -72.0056 50.9375 65.5989 -173.5514 -55.8525 64.9972 -172.132 -51.2823 176.939 -63.499 58.2122 -64.9926 54.5694 176.2806 52.6945 172.2565 -66.0323 58.0586 177.9208 -63.2871 -60.15 59.7122 178.5043 -177.5466 -57.6844 61.1077 0.9393 117.594 -121.4264 123.3544 -119.9909 0.9888 -115.7494 0.9053 121.885 35.8235 -83.104 158.2535 163.895 44.9675 -73.675 -70.3578 170.7148 52.0722 -32.7243 166.8356 -163.0811 36.4788 71.5146 -88.9255 -102.6234 17.0424 140.5535 53.1915 172.8573 -63.6316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02032 0.00166 0.00254 0.00288 0.00322 0.00390 0.00424 0.00573 0.01212 0.01901 0.01933 0.02151 0.02457 0.02605 0.02749 0.03463 0.03578 0.03659 0.03865 0.03978 0.04088 0.04131 0.04169 0.04304 0.04374 0.04498 0.04533 0.04606 0.04670 0.04688 0.04774 0.04850 0.05058 0.05263 0.05453 0.05495 0.05723 0.05787 0.05915 0.05982 0.06481 0.07019 0.07614 0.08174 0.08660 0.09000 0.09171 0.10386 0.10895 0.12075 0.12094 0.12448 0.12536 0.12552 0.13054 0.13210 0.13490 0.13997 0.14098 0.14413 0.15028 0.15165 0.15262 0.15491 0.16531 0.17432 0.17801 0.18671 0.19167 0.19738 0.20728 0.22028 0.22773 0.23749 0.24090 0.25194 0.25979 0.26908 0.27457 0.29289 0.29617 0.30033 0.30616 0.31637 0.31990 0.32898 0.33712 0.33892 0.34160 0.34279 0.34471 0.34582 0.34631 0.34732 0.34739 0.34810 0.34866 0.34952 0.35053 0.35146 0.35171 0.35211 0.35267 0.35270 0.35323 0.35446 0.35539 0.35573 0.35713 0.35871 0.36624 0.42143 0.87267 2.36494 D16 D120 D119 D124 D116 1 0.36249 -0.21826 -0.19865 0.19077 -0.18054 D13 D121 D11 D35 D118 Angle between quadratic step and forces= 68.23 degrees. 1 2 0.00019237 0.00000003 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.86716 2.82382 2.65618 2.91944 2.06020 2.93957 2.89653 2.06292 2.91269 2.89040 2.07940 2.91901 2.85954 2.06577 2.06897 2.07113 2.05671 2.06284 2.06073 2.06668 2.07858 2.89078 2.89093 2.06355 2.06442 2.06954 2.06510 2.06361 2.06848 2.06306 2.06261 2.92913 2.05914 2.94788 2.86399 2.06228 2.06351 2.81781 2.06739 2.05966 2.06441 2.14394 1.84874 2.21611 1.80516 2.01020 1.79820 2.04963 1.75348 2.01004 2.06174 1.89498 1.63249 1.91614 2.02168 1.91784 1.88632 1.88406 1.96506 1.88577 1.96653 1.87294 1.91599 1.94612 1.93025 1.87612 1.92924 1.86500 1.89679 2.04122 1.86279 1.94331 1.96923 1.89006 1.90367 1.87538 1.87870 1.87610 1.95322 1.94874 1.88347 1.89154 1.90839 1.92308 1.97119 1.93824 1.86706 1.87240 1.88781 1.98074 1.92490 1.93245 1.86515 1.88097 1.87532 1.97528 1.90110 1.79472 1.86813 1.97419 1.95080 2.06450 1.75573 1.79964 2.00176 2.01096 1.79221 1.79905 1.95377 1.97401 1.89734 1.97233 1.86767 1.85612 2.24026 2.12522 1.88533 1.97871 1.93662 1.88527 1.86506 1.90854 -2.97401 -0.71436 1.48884 0.54786 2.80751 -1.27248 0.93941 3.08675 -1.11874 -2.66534 -0.51800 1.55970 0.01341 2.78352 -2.72716 0.04295 1.29046 -2.79755 -0.83669 -0.94492 1.25025 -3.07207 -3.13833 -0.94315 1.01771 -0.92686 -3.00251 1.20895 -2.78682 1.42071 -0.65101 1.27644 -0.79921 -2.87093 -1.32285 0.71280 2.77692 2.77549 -1.47205 0.59207 0.59115 2.62680 -1.59227 3.08466 -1.00494 0.84234 0.92584 3.11943 -1.31647 -1.25762 0.93597 2.78325 0.76690 2.84408 -1.36650 -1.26764 0.80954 2.88214 2.94944 -1.25656 0.81604 0.89073 2.95581 -1.18162 -1.24821 0.81687 2.96263 2.96137 -1.25673 0.88903 1.14492 -3.02904 -0.97481 1.13441 -3.00427 -0.89505 3.08817 -1.10827 1.01599 -1.13433 0.95242 3.07668 0.91969 3.00644 -1.15248 1.01331 3.10530 -1.10457 -1.04982 1.04217 3.11549 -3.09877 -1.00678 1.06653 0.01639 2.05240 -2.11929 2.15294 -2.09424 0.01726 -2.02021 0.01580 2.12729 0.62524 -1.45044 2.76204 2.86051 0.78483 -1.28587 -1.22797 2.97954 0.90883 -0.57115 2.91183 -2.84630 0.63668 1.24816 -1.55204 -1.79112 0.29745 2.45312 0.92837 3.01693 -1.11058 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00010 0.00010 0.00010 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00018 0.00018 0.00018 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00022 -0.00007 -0.00015 -0.00001 -0.00017 -0.00003 -0.00007 -0.00003 -0.00004 -0.00025 -0.00021 -0.00022 -0.00006 -0.00001 0.00003 0.00007 -0.00000 0.00008 0.00005 -0.00000 0.00001 0.00003 -0.00000 0.00004 0.00005 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00006 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00005 0.00005 0.00003 0.00002 -0.00004 0.00003 -0.00004 -0.00002 0.00014 -0.00002 -0.00000 0.00001 -0.00015 0.00003 -0.00002 0.00006 -0.00006 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00009 0.00011 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00008 0.00016 0.00013 -0.00021 -0.00013 -0.00017 -0.00002 0.00001 0.00001 0.00034 0.00036 0.00037 0.00025 0.00010 -0.00005 -0.00020 -0.00006 0.00004 0.00007 -0.00013 -0.00003 -0.00000 -0.00010 -0.00000 0.00002 -0.00011 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 0.00006 0.00010 0.00014 -0.00003 0.00001 0.00005 0.00004 0.00008 0.00012 0.00000 0.00003 0.00007 -0.00011 -0.00007 -0.00004 -0.00002 0.00001 0.00005 0.00010 0.00005 0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00007 -0.00002 -0.00002 -0.00002 0.00007 0.00006 0.00007 0.00004 0.00003 0.00004 -0.00016 -0.00008 -0.00013 -0.00004 -0.00013 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00010 0.00010 0.00010 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00018 0.00018 0.00018 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00022 -0.00007 -0.00015 -0.00001 -0.00017 -0.00003 -0.00007 -0.00003 -0.00004 -0.00025 -0.00021 -0.00022 2.86710 2.82381 2.65621 2.91950 2.06020 2.93965 2.89658 2.06292 2.91271 2.89044 2.07939 2.91905 2.85959 2.06577 2.06897 2.07112 2.05672 2.06284 2.06073 2.06669 2.07858 2.89081 2.89096 2.06355 2.06442 2.06955 2.06510 2.06361 2.06849 2.06306 2.06262 2.92915 2.05914 2.94789 2.86405 2.06228 2.06352 2.81783 2.06739 2.05966 2.06442 2.14396 1.84879 2.21616 1.80519 2.01022 1.79817 2.04967 1.75344 2.01002 2.06188 1.89495 1.63249 1.91614 2.02153 1.91787 1.88630 1.88412 1.96499 1.88578 1.96652 1.87298 1.91595 1.94612 1.93026 1.87610 1.92931 1.86498 1.89679 2.04113 1.86289 1.94330 1.96924 1.89005 1.90369 1.87537 1.87870 1.87609 1.95322 1.94875 1.88347 1.89154 1.90838 1.92308 1.97119 1.93824 1.86707 1.87240 1.88781 1.98074 1.92490 1.93245 1.86516 1.88097 1.87532 1.97528 1.90106 1.79471 1.86815 1.97421 1.95080 2.06448 1.75578 1.79960 2.00177 2.01095 1.79224 1.79906 1.95377 1.97399 1.89734 1.97234 1.86768 1.85608 2.24025 2.12523 1.88532 1.97871 1.93660 1.88530 1.86505 1.90854 -2.97393 -0.71420 1.48897 0.54765 2.80738 -1.27264 0.93939 3.08676 -1.11873 -2.66500 -0.51763 1.56006 0.01366 2.78362 -2.72721 0.04275 1.29040 -2.79751 -0.83662 -0.94505 1.25022 -3.07207 -3.13843 -0.94315 1.01774 -0.92697 -3.00262 1.20885 -2.78694 1.42060 -0.65111 1.27632 -0.79933 -2.87104 -1.32279 0.71290 2.77706 2.77546 -1.47204 0.59212 0.59119 2.62688 -1.59215 3.08466 -1.00491 0.84241 0.92574 3.11936 -1.31651 -1.25764 0.93598 2.78330 0.76700 2.84414 -1.36646 -1.26761 0.80953 2.88211 2.94943 -1.25662 0.81597 0.89072 2.95578 -1.18163 -1.24814 0.81693 2.96270 2.96141 -1.25670 0.88907 1.14476 -3.02912 -0.97494 1.13437 -3.00440 -0.89509 3.08817 -1.10827 1.01599 -1.13434 0.95241 3.07667 0.91967 3.00642 -1.15250 1.01340 3.10539 -1.10448 -1.04973 1.04226 3.11557 -3.09867 -1.00668 1.06663 0.01653 2.05255 -2.11915 2.15308 -2.09409 0.01740 -2.02003 0.01598 2.12747 0.62513 -1.45055 2.76193 2.86042 0.78473 -1.28598 -1.22806 2.97944 0.90873 -0.57136 2.91176 -2.84645 0.63667 1.24799 -1.55207 -1.79118 0.29741 2.45308 0.92812 3.01672 -1.11080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000924 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.149165e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5172 1.4943 1.4056 1.5449 1.0902 1.5556 1.5328 1.0917 1.5413 1.5295 1.1004 1.5447 1.5132 1.0932 1.0949 1.096 1.0884 1.0916 1.0905 1.0936 1.0999 1.5297 1.5298 1.092 1.0924 1.0952 1.0928 1.092 1.0946 1.0917 1.0915 1.55 1.0897 1.5599 1.5156 1.0913 1.092 1.4911 1.094 1.0899 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 12 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 13 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 31 37 37 38 39 40 39 40 40 122.8387 105.925 126.9736 103.4283 115.1762 103.0294 117.4354 100.467 115.1667 118.129 108.5743 93.5349 109.7865 115.8337 109.8842 108.0784 107.949 112.5894 108.0465 112.674 107.3118 109.7782 111.5043 110.5951 107.4935 110.5373 106.8568 108.6778 116.9533 106.7297 111.3434 112.8287 108.2922 109.0724 107.4515 107.6414 107.4924 111.9113 111.6545 107.9151 108.3774 109.3425 110.1845 112.9408 111.0531 106.9747 107.2806 108.1635 113.4881 110.2888 110.7211 106.8655 107.7714 107.448 113.1755 108.9247 102.8296 107.0362 113.1129 111.7723 118.287 100.5961 103.112 114.6927 115.2197 102.6862 103.0781 111.9425 113.1023 108.7093 113.0064 107.0099 106.3481 128.3576 121.7662 108.0214 113.3715 110.96 108.0181 106.8603 109.3515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 36 36 36 2 2 2 36 36 36 2 2 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 10 10 11 11 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 32 32 33 33 1 1 1 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 31 37 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 37 1 37 1 37 38 39 40 38 39 -170.3981 -40.9299 85.3041 31.3902 160.8584 -72.9076 53.8242 176.8578 -64.0991 -152.7126 -29.679 89.3641 0.7681 159.4841 -156.255 2.461 73.9377 -160.288 -47.9387 -54.14 71.6343 -176.0164 -179.8129 -54.0387 58.3107 -53.1053 -172.0314 69.2677 -159.6731 81.4008 -37.3001 73.1348 -45.7913 -164.4922 -75.7936 40.8405 159.1059 159.0238 -84.342 33.9234 33.8702 150.5044 -91.2302 176.7378 -57.5788 48.2627 53.0469 178.7303 -75.4282 -72.0565 53.6269 159.4683 43.9403 162.954 -78.2945 -72.6306 46.3832 165.1347 168.9905 -71.9958 46.7557 51.0352 169.3553 -67.7016 -71.5171 46.803 169.7462 169.6743 -72.0056 50.9375 65.5989 -173.5514 -55.8525 64.9972 -172.132 -51.2823 176.939 -63.499 58.2122 -64.9926 54.5694 176.2806 52.6945 172.2565 -66.0323 58.0586 177.9208 -63.2871 -60.15 59.7122 178.5043 -177.5466 -57.6844 61.1077 0.9393 117.594 -121.4264 123.3544 -119.9909 0.9888 -115.7494 0.9053 121.885 35.8235 -83.104 158.2535 163.895 44.9675 -73.675 -70.3578 170.7148 52.0722 -32.7243 166.8356 -163.0811 36.4788 71.5146 -88.9255 -102.6234 17.0424 140.5535 53.1915 172.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1127.7968839968 40 40 40 1.00e+00 60 F 0.000000 1.517234 0.000000 2.403619 1.544899 0.000000 3.124895 2.639873 1.532777 0.000000 2.955904 3.237673 2.478694 1.529535 0.000000 1.839576 2.738799 2.738456 2.489099 1.513201 0.000000 3.341219 2.157040 1.091651 2.161933 3.407120 3.825111 0.000000 2.213117 1.090212 2.264359 2.983810 3.724360 3.243593 2.666797 0.000000 3.371105 2.748689 2.144703 1.100370 2.143146 2.812260 2.638730 2.666926 0.000000 3.785871 4.099450 3.432155 2.181812 1.093158 2.116424 4.288414 4.382872 2.412263 0.000000 3.484858 3.856020 2.877702 2.171705 1.094850 2.156593 3.711599 4.535542 3.050446 1.757218 0.000000 2.010153 2.723692 3.087812 2.754566 2.133827 1.095995 4.105986 2.848805 2.630847 2.399601 3.048431 0.000000 2.458748 3.668019 3.738197 3.486944 2.228744 1.088367 4.827563 4.197142 3.838700 2.574093 2.542261 1.752851 0.000000 1.494302 2.644588 3.843310 4.455585 4.120637 2.716907 4.716707 2.910255 4.480460 4.739624 4.709170 2.496166 2.916189 0.000000 2.147537 2.914871 4.196252 4.607103 4.378155 3.051970 5.024688 2.767757 4.366778 4.816177 5.155585 2.421698 3.344484 1.091607 0.000000 2.164844 3.564027 4.545575 4.995529 4.331432 2.826944 5.506055 3.922129 5.109105 4.855180 4.792958 2.761742 2.598923 1.090491 1.777281 0.000000 2.110647 2.936688 4.279384 5.168184 5.007057 3.678990 4.996071 3.214021 5.227581 5.722615 5.518223 3.534466 3.894388 1.093639 1.761733 1.762973 0.000000 4.584568 3.958382 2.560149 1.544675 2.558717 3.872635 2.624165 4.287850 2.146720 2.923861 2.716791 4.230261 4.750416 5.971442 6.148217 6.485282 6.634917 0.000000 4.763722 4.234944 2.703284 2.148786 2.868696 4.143188 2.695583 4.789836 3.037209 3.426356 2.613636 4.732139 4.917705 6.226477 6.580470 6.676804 6.812358 1.099938 0.000000 5.564855 5.178840 3.908712 2.547482 2.929457 4.406972 4.127857 5.408751 2.857397 2.733767 3.028847 4.705157 5.101003 6.834454 6.917839 7.201020 7.642435 1.529733 2.141289 0.000000 6.555305 6.071392 4.713097 3.493227 3.969300 5.462287 4.740320 6.304558 3.808310 3.792831 3.918810 5.790471 6.139219 7.869245 7.971103 8.253049 8.638635 2.164546 2.505661 1.091982 0.000000 5.540125 5.446552 4.215368 2.861835 2.653077 4.139864 4.638250 5.797974 3.336231 2.318776 2.505300 4.584420 4.630590 6.760011 6.924001 6.964126 7.627091 2.199153 2.479649 1.092443 1.755678 0.000000 5.722080 5.315592 4.266676 2.793403 3.189591 4.525414 4.529891 5.336119 2.672802 2.730184 3.595806 4.573170 5.238876 6.853511 6.764548 7.246799 7.713628 2.177864 3.064183 1.095156 1.761327 1.771639 0.000000 5.380624 4.365444 3.126732 2.543685 3.904653 5.032648 2.674023 4.459503 2.679527 4.240199 4.200726 5.188264 6.016699 6.725860 6.786853 7.413854 7.261817 1.529814 2.147375 2.496123 2.676634 3.469325 2.798880 0.000000 5.170329 3.966053 2.830924 2.823327 4.295430 5.200835 2.047584 4.089541 3.009266 4.838888 4.584930 5.364460 6.227964 6.515617 6.631032 7.296614 6.898870 2.206164 2.529561 3.476989 3.698027 4.355342 3.816250 1.092804 0.000000 6.390211 5.403411 4.088202 3.491720 4.711878 5.958875 3.562363 5.538393 3.702825 4.969919 4.840127 6.184697 6.889791 7.768868 7.862499 8.423424 8.299338 2.165960 2.479202 2.717486 2.437848 3.700861 3.138404 1.092015 1.754754 0.000000 5.592093 4.543708 3.573537 2.823741 4.174399 5.210843 3.227130 4.379120 2.510610 4.320244 4.695026 5.141342 6.218834 6.801381 6.685488 7.527761 7.381782 2.173344 3.065867 2.752855 3.010125 3.793912 2.607921 1.094594 1.767073 1.762792 0.000000 2.405397 1.555553 2.383196 3.847814 4.480762 3.971556 2.506632 2.247370 4.139803 5.458963 4.839422 4.140830 4.743084 3.276370 3.788185 4.172366 3.045304 4.899157 4.906828 6.288315 7.063096 6.570437 6.581427 5.132436 4.456615 6.061685 5.486136 0.000000 2.612879 2.224473 3.362859 4.750610 5.193591 4.403407 3.590074 2.720841 4.963438 6.138498 5.574403 4.484831 5.019343 2.976372 3.527350 3.854098 2.403381 5.914806 5.936554 7.251340 8.074126 7.471122 7.493679 6.188135 5.522200 7.137947 6.477239 1.091723 0.000000 3.368041 2.170810 2.775237 4.208257 5.129901 4.819407 2.465237 2.500169 4.386107 6.066746 5.525567 4.892226 5.684240 4.201723 4.540499 5.167731 3.926921 5.053014 5.105903 6.511884 7.187177 6.953766 6.775383 4.955907 4.118952 5.833940 5.269005 1.091488 1.755400 0.000000 2.339192 2.248565 1.541331 2.604629 2.804728 2.792731 2.170708 3.295760 3.466698 3.897385 2.711983 3.539467 3.471029 3.765161 4.474413 4.229318 4.080880 3.445439 3.122089 4.678830 5.439535 4.686527 5.250467 4.290444 3.983289 5.082582 4.934225 2.435220 3.229697 3.162397 0.000000 3.313298 3.299679 2.270428 2.943033 2.996363 3.341946 2.695856 4.308136 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AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6807,-.2637,-.7114;-.8478,.9622,-1.0365;.3637,.8351,-.0863;1.4294,-.2176,-.411;.8718,-1.5903,-.0313;-.5617,-1.7086,-.5015;.8318,1.8163,.0134;-.6414,1.1149,-2.096;1.5968,-.2065,-1.4985;1.4395,-2.3975,-.5015;.9352,-1.746,1.0506;-.5743,-1.6891,-1.5973;-1.1086,-2.5991,-.1977;-2.8581,-.6838,-1.53;-2.5931,-.7859,-2.584;-3.3038,-1.6164,-1.1826;-3.6219,.0956,-1.4579;2.7852,.0823,.2658;2.5899,.2571,1.3341;3.7535,-1.0964,.1512;4.7187,-.8351,.59;3.3992,-1.9905,.6693;3.9328,-1.3578,-.8971;3.4415,1.3357,-.316;2.8219,2.2317,-.2299;4.3789,1.5476,.2025;3.6773,1.1932,-1.3754;-1.6317,2.1128,-.3427;-2.6854,2.1468,-.6263;-1.1909,3.0677,-.6347;-.5133,.5448,1.1475;-.018,.3262,2.0932;-1.4162,1.8168,1.1634;-.8769,2.6226,1.6643;-2.3505,1.6701,1.7092;-1.4603,-.5294,.6512;-2.3058,-1.3242,1.5875;-2.8655,-.6245,2.2151;-3.0226,-1.97,1.0805;-1.6873,-1.9259,2.2576; 1.0215611 0.4695757 0.4118065 1 -586.302954903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187576. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.65D+01 2.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.47D+00 3.28D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.28D-02 2.32D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.46D-04 1.06D-03. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.01D-07 3.67D-05. 82 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D-10 1.11D-06. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.41D-13 4.00D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 1.39D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 688 with 123 vectors. Isotropic polarizability for W= 0.000000 145.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H H H C H H H C H C H H H C H H H C H H C H C H H C C H H H 0.055332 -0.146500 -0.148710 -0.074951 -0.261687 -0.327626 0.165343 0.167129 0.141038 0.190571 0.162898 0.228328 0.217676 -0.410118 0.188406 0.173734 0.200278 -0.133335 0.129468 -0.401142 0.160528 0.135409 0.142517 -0.397270 0.130379 0.161330 0.145406 -0.257654 0.160708 0.186889 -0.147379 0.168847 -0.261612 0.188102 0.160552 0.063705 -0.423044 0.200914 0.172751 0.192791 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 18 20 24 28 31 33 36 37 C C C C C C C C C C C C C C C 0.055332 0.020630 0.016632 0.066088 0.091782 0.118378 0.152299 -0.003867 0.037312 0.039846 0.089943 0.021468 0.087041 0.063705 0.143412 1.00000 162.329 -2.186 143.481 0.255 0.629 131.119 204.638 -6.174 209.228 -0.803 2.767 207.378 -269.1570 -6.1650 -4.1919 -0.0004 0.0003 0.0004 5.9871 57.0332 82.2939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -269.1567 57.0290 82.2926 152.7031 171.4735 185.9322 206.6462 215.3817 224.1031 250.1783 254.9593 267.0544 283.5687 310.9990 323.7886 363.1793 404.9618 417.2024 420.8962 440.1842 473.5760 552.4987 564.0126 581.8795 657.7043 674.4567 712.8298 805.3510 817.9972 853.6752 871.2715 893.5633 905.2843 914.3552 933.3164 938.9019 946.9362 959.8745 971.1196 977.3074 986.8561 1000.4327 1019.3187 1044.9484 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