Gaussian 16 GINC-EXP-1-27 WTGUO Title Card Required ES64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 (5D, 7F) def2SVP RPBE1PBE def2SVP FTS # opt=(noeigen,calcfc,ts) freq scrf=(smd,solvent=thf) nosymm def2svp em=gd3bj pbe1pbe 188.13789999999995 -1 1 AuxInfo=1/0/N:18,27,14,22,2,4,11,8,10,1,7,9,3,12,13/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:30CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHHCHHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s11;s18;s18;s18;s3;s22;s22;s22;s2;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS_22_24_Me.log nprocshared=8 mem=16GB # opt=(noeigen,calcfc,ts) freq scrf=(smd,solvent=thf) nosymm def2svp e 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 27 27 27 2 5 8 11 7 26 4 7 9 22 6 11 12 10 27 10 13 14 18 15 16 17 19 20 21 23 24 25 28 29 30 1.5294 1.1056 1.5175 1.5242 1.4465 1.07 1.487 1.528 1.6715 1.5023 1.0973 1.3461 1.2222 1.3403 1.54 1.5136 1.258 1.489 1.4931 1.1019 1.1006 1.1051 1.105 1.1008 1.1044 1.103 1.1023 1.1028 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 11 11 11 19 19 20 3 3 3 23 23 24 8 8 8 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 5 8 11 8 11 11 7 26 26 7 9 22 9 22 22 6 11 11 3 12 12 10 27 27 10 13 13 9 14 14 4 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 28 29 30 29 30 30 111.167 106.9301 112.2314 112.7113 110.7235 102.7701 119.3726 116.6916 119.5574 107.8385 116.7889 117.1182 80.4953 115.5187 113.5019 119.3277 119.4707 121.1665 100.702 129.137 126.5889 111.5436 122.9304 124.4737 116.7629 115.4107 119.4108 115.4966 127.5989 116.8815 115.4338 118.9225 125.355 109.1978 112.5543 110.7851 109.8308 106.1301 108.1386 111.1055 111.7692 111.7267 107.9016 106.162 107.9189 111.5983 107.4805 112.0907 108.1538 108.4189 108.9965 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 26 26 7 7 9 9 22 22 4 4 9 9 22 22 4 4 7 7 22 22 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 27 27 1 1 1 10 10 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 11 11 11 11 10 10 10 10 27 27 27 27 27 27 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 7 26 7 26 7 26 10 27 10 27 10 27 4 18 4 18 4 18 3 12 3 12 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 1 18 1 18 9 14 9 14 28 29 30 28 29 30 8 14 8 14 15 16 17 15 16 17 19 20 21 19 20 21 -125.5697 30.8577 111.0191 -92.5535 -0.9449 155.4824 -32.027 159.2396 -154.4778 36.7888 86.3004 -82.433 33.1448 -152.6946 158.0142 -27.8252 -81.3876 92.773 -48.2403 152.3891 156.0117 -3.3589 132.3555 -45.5161 -139.4695 42.6589 0.036 -177.8356 71.0224 -128.8755 -44.2028 115.8992 -155.8021 4.3 18.0543 166.1005 123.3268 -88.627 -122.8756 25.1706 81.1696 -160.4061 -40.6621 -47.5752 70.8491 -169.4069 -138.0368 -19.6124 100.1316 -9.1938 177.0746 172.9748 -0.7568 5.6559 -172.5322 174.1822 -4.0058 103.2966 -136.7034 -16.7034 -63.9687 56.0313 176.0313 -64.1059 114.2846 149.1759 -32.4336 -133.7459 -11.4979 109.7142 48.0877 170.3357 -68.4521 65.3228 -174.0848 -53.0361 -121.1456 -0.5533 120.4955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 30 1.00e+00 60 F Berny optimization. saddle point Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02954 0.00106 0.00122 0.00152 0.00268 0.00844 0.01087 0.01232 0.01362 0.01507 0.01601 0.01811 0.02219 0.02519 0.02809 0.03873 0.04181 0.04518 0.04792 0.04911 0.05307 0.05405 0.05445 0.05537 0.05586 0.05652 0.06098 0.06764 0.08456 0.09459 0.10651 0.11247 0.11459 0.11685 0.11769 0.11986 0.12148 0.12635 0.12703 0.13385 0.13524 0.13896 0.14030 0.14087 0.14279 0.14443 0.16551 0.17143 0.17767 0.18401 0.18996 0.19465 0.20278 0.21961 0.23140 0.26557 0.26771 0.28523 0.29237 0.31424 0.32136 0.32624 0.32974 0.33166 0.33249 0.33572 0.33736 0.33795 0.34065 0.34380 0.34643 0.34706 0.34859 0.35077 0.35173 0.35939 0.39828 0.40934 0.41130 0.41141 0.53174 0.59175 0.67116 0.82407 3.504592797e-11 -1.25721346e-08 Linear search 1 2 0.00026254 0.00000007 0.00000007 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 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 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 2.88195 2.08795 2.88443 2.88480 2.72718 2.07835 2.81294 2.89275 3.15785 2.83925 2.07378 2.54423 2.30704 2.53939 2.81937 2.86469 2.37138 2.81501 2.82089 2.08181 2.07952 2.09007 2.08810 2.08035 2.08618 2.08445 2.08304 2.08403 2.08808 2.07938 2.08644 1.95287 1.88977 1.94250 1.94440 1.92927 1.79911 2.09628 2.02515 2.05647 1.86509 2.04499 2.04052 1.41978 2.01820 1.98195 2.08129 2.08591 2.11438 1.74685 2.27900 2.21058 1.93067 2.11586 2.22663 2.04122 2.00651 2.08804 2.02708 2.23380 2.02091 2.01067 2.08534 2.18488 1.89835 1.97364 1.93802 1.91530 1.85710 1.87787 1.93518 1.94973 1.95735 1.88263 1.85008 1.88436 1.94529 1.87685 1.95784 1.88718 1.89288 1.90218 1.95662 1.95381 1.94143 1.86543 1.85662 1.88493 -2.20337 0.45126 1.93033 -1.69823 -0.03521 2.61942 -0.53136 2.75097 -2.68597 0.59636 1.52808 -1.47278 0.60222 -2.60827 2.78365 -0.42684 -1.41987 1.65283 -0.84618 2.61062 2.79088 -0.03550 2.27089 -0.81061 -2.46263 0.73906 -0.02183 -3.10333 1.25349 -2.18600 -0.76901 2.07468 -2.72462 0.11907 0.31918 2.90339 2.14441 -1.55457 -2.14438 0.43983 1.41939 -2.79827 -0.70705 -0.80041 1.26511 -2.92685 -2.39840 -0.33288 1.75835 -0.16617 3.04881 3.03669 -0.03151 0.07273 -3.00920 3.06239 -0.01954 1.21940 -2.96757 -0.85698 -1.75576 0.34044 2.45104 -1.09894 1.99043 2.62708 -0.56673 -2.46192 -0.32954 1.78340 0.73916 2.87154 -1.29871 1.12420 -3.05845 -0.94019 -2.09368 0.00686 2.12512 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 -0.00000 -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 -0.00002 -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 0.00000 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-0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00000 -0.00004 0.00004 -0.00011 0.00004 -0.00011 0.00004 -0.00011 0.00003 0.00022 0.00004 0.00022 0.00004 0.00023 -0.00004 -0.00005 0.00000 -0.00001 -0.00012 -0.00001 -0.00012 -0.00002 -0.00010 -0.00000 0.00004 0.00006 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00011 -0.00009 -0.00010 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00002 -0.00022 0.00008 -0.00012 -0.00005 -0.00008 0.00011 0.00008 -0.00059 -0.00060 -0.00058 -0.00076 -0.00077 -0.00075 0.00003 0.00006 0.00004 0.00006 0.00058 0.00061 0.00059 0.00055 0.00058 0.00056 0.00007 0.00004 0.00008 0.00027 0.00025 0.00029 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00000 -0.00004 0.00004 -0.00011 0.00004 -0.00011 0.00004 -0.00011 0.00003 0.00022 0.00004 0.00022 0.00004 0.00023 -0.00004 -0.00005 0.00000 -0.00001 -0.00012 -0.00001 -0.00012 -0.00002 -0.00010 -0.00000 0.00004 0.00006 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00011 -0.00009 -0.00010 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00002 -0.00022 0.00008 -0.00012 -0.00005 -0.00008 0.00011 0.00008 -0.00059 -0.00060 -0.00058 -0.00076 -0.00077 -0.00075 0.00003 0.00006 0.00004 0.00006 0.00058 0.00061 0.00059 0.00055 0.00058 0.00056 0.00007 0.00004 0.00008 0.00027 0.00025 0.00029 2.88196 2.08795 2.88444 2.88480 2.72719 2.07832 2.81295 2.89275 3.15786 2.83925 2.07378 2.54423 2.30703 2.53938 2.81935 2.86470 2.37139 2.81501 2.82089 2.08182 2.07951 2.09008 2.08811 2.08035 2.08618 2.08445 2.08304 2.08403 2.08802 2.07934 2.08643 1.95288 1.88975 1.94249 1.94439 1.92926 1.79914 2.09627 2.02515 2.05646 1.86507 2.04501 2.04051 1.41978 2.01822 1.98195 2.08129 2.08591 2.11438 1.74683 2.27901 2.21059 1.93068 2.11585 2.22665 2.04122 2.00649 2.08805 2.02706 2.23377 2.02095 2.01067 2.08535 2.18489 1.89839 1.97363 1.93799 1.91530 1.85708 1.87787 1.93515 1.94974 1.95739 1.88263 1.85006 1.88437 1.94531 1.87684 1.95783 1.88719 1.89287 1.90217 1.95659 1.95382 1.94144 1.86544 1.85662 1.88493 -2.20336 0.45123 1.93035 -1.69824 -0.03521 2.61938 -0.53132 2.75086 -2.68593 0.59626 1.52812 -1.47289 0.60225 -2.60805 2.78369 -0.42661 -1.41983 1.65305 -0.84622 2.61057 2.79089 -0.03551 2.27077 -0.81062 -2.46276 0.73904 -0.02193 -3.10333 1.25353 -2.18595 -0.76900 2.07471 -2.72460 0.11910 0.31922 2.90343 2.14442 -1.55456 -2.14435 0.43986 1.41929 -2.79836 -0.70715 -0.80049 1.26505 -2.92692 -2.39847 -0.33294 1.75828 -0.16619 3.04859 3.03677 -0.03163 0.07269 -3.00927 3.06250 -0.01946 1.21881 -2.96817 -0.85756 -1.75653 0.33967 2.45028 -1.09891 1.99049 2.62711 -0.56667 -2.46134 -0.32893 1.78399 0.73971 2.87212 -1.29815 1.12426 -3.05841 -0.94011 -2.09341 0.00710 2.12540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001328 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.268541e-09 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 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 27 27 27 2 5 8 11 7 26 4 7 9 22 6 11 12 10 27 10 13 14 18 15 16 17 19 20 21 23 24 25 28 29 30 1.5251 1.1049 1.5264 1.5266 1.4432 1.0998 1.4885 1.5308 1.6711 1.5025 1.0974 1.3463 1.2208 1.3438 1.4919 1.5159 1.2549 1.4896 1.4928 1.1016 1.1004 1.106 1.105 1.1009 1.104 1.103 1.1023 1.1028 1.105 1.1004 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 11 11 11 19 19 20 3 3 3 23 23 24 8 8 8 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 5 8 11 8 11 11 7 26 26 7 9 22 9 22 22 6 11 11 3 12 12 10 27 27 10 13 13 9 14 14 4 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 28 29 30 29 30 30 111.8913 108.276 111.2969 111.4058 110.5391 103.0814 120.1082 116.0324 117.8268 106.8619 117.1692 116.913 81.3475 115.6346 113.5573 119.2493 119.514 121.1448 100.087 130.5774 126.6568 110.6193 121.23 127.5764 116.9531 114.9644 119.6357 116.143 127.9874 115.7895 115.2031 119.4814 125.1844 108.7672 113.081 111.0403 109.7383 106.4038 107.5941 110.8776 111.7115 112.1479 107.8669 106.0018 107.9658 111.4571 107.5355 112.176 108.1275 108.4538 108.9867 112.1062 111.9449 111.2357 106.8812 106.3762 107.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 26 26 7 7 9 9 22 22 4 4 9 9 22 22 4 4 7 7 22 22 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 27 27 1 1 1 10 10 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 11 11 11 11 10 10 10 10 27 27 27 27 27 27 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 7 26 7 26 7 26 10 27 10 27 10 27 4 18 4 18 4 18 3 12 3 12 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 1 18 1 18 9 14 9 14 28 29 30 28 29 30 8 14 8 14 15 16 17 15 16 17 19 20 21 19 20 -126.2437 25.8554 110.5997 -97.3013 -2.0174 150.0817 -30.4447 157.6192 -153.8948 34.1691 87.5523 -84.3838 34.5045 -149.443 159.4915 -24.456 -81.3526 94.6999 -48.4826 149.5773 159.9059 -2.0341 130.1125 -46.4443 -141.0984 42.3449 -1.2508 -177.8075 71.8197 -125.2487 -44.0613 118.8703 -156.1092 6.8225 18.2878 166.352 122.8654 -89.0704 -122.8639 25.2003 81.3251 -160.3293 -40.5108 -45.8603 72.4853 -167.6962 -137.4181 -19.0725 100.746 -9.5208 174.6841 173.9895 -1.8056 4.1673 -172.4142 175.4622 -1.1193 69.8666 -170.0295 -49.1015 -100.5978 19.506 140.4341 -62.9646 114.0435 150.5204 -32.4715 -141.0574 -18.8812 102.1811 42.3508 164.527 -74.4107 64.4118 -175.2362 -53.8688 -119.9591 0.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:18,27,14,22,2,4,11,8,10,1,7,9,3,12,13/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:30CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHHCHHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s11;s18;s18;s18;s3;s22;s22;s22;s2;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529432 0.000000 2.741817 2.290845 0.000000 2.428418 2.790591 1.487008 0.000000 1.105570 2.186909 3.770680 3.330996 0.000000 3.455305 3.872506 2.239154 1.097335 4.276878 0.000000 2.569385 1.446497 1.527985 2.436801 3.335198 3.334488 0.000000 1.517469 2.448178 3.193355 3.011876 2.195553 3.931348 3.492265 0.000000 2.553106 1.921096 1.671492 2.691756 3.576537 3.609422 2.070058 2.415293 0.000000 2.364892 2.574718 2.713521 3.052421 3.290173 3.924678 3.278476 1.340271 1.513564 0.000000 1.524162 2.534988 2.447984 1.346076 2.176673 2.131886 2.819677 2.376605 3.074564 3.005116 0.000000 3.704529 2.411984 2.460620 3.473505 4.325174 4.205556 1.222157 4.664843 3.002687 4.365466 3.949477 0.000000 3.732455 2.799359 2.486139 3.779463 4.684863 4.585310 2.705122 3.503675 1.257963 2.396526 4.310206 3.213521 0.000000 3.815676 4.008657 3.776507 4.168415 4.680278 4.828536 4.569999 2.539401 2.558494 1.488974 4.291932 5.561164 2.893690 0.000000 4.439114 4.285936 4.168591 4.870172 5.289164 5.578121 4.788786 3.295850 2.730972 2.123748 5.084749 5.611516 2.575387 1.101916 0.000000 4.209744 4.672672 4.692204 4.849233 4.902586 5.482607 5.431028 2.737168 3.506799 2.164610 4.738028 6.479887 3.925072 1.100614 1.802340 0.000000 4.338457 4.558182 3.734456 4.061812 5.297841 4.494902 4.832279 3.196771 2.906416 2.146213 4.449697 5.801369 3.200135 1.105133 1.764136 1.786055 0.000000 2.598767 3.870456 3.867927 2.523326 2.709837 2.791932 4.226738 3.278768 4.521605 4.181786 1.493094 5.278530 5.770433 5.321160 6.240119 5.535488 5.430292 0.000000 2.932741 4.098508 4.478654 3.250658 2.669185 3.569556 4.495067 3.914465 5.145738 4.927179 2.153705 5.416599 6.375080 6.181581 7.037646 6.389881 6.395439 1.104971 0.000000 3.535415 4.667236 4.159094 2.681310 3.779842 2.490562 4.748334 4.110313 5.079642 4.823381 2.158719 5.735328 6.288579 5.828478 6.782541 6.081709 5.735150 1.100759 1.783361 0.000000 2.854946 4.324013 4.510933 3.253840 2.839677 3.561432 4.934922 3.096520 4.843783 4.153376 2.160948 6.063855 6.095455 5.128420 6.116055 5.122449 5.302324 1.104351 1.766321 1.783055 0.000000 4.242946 3.653204 1.502330 2.550452 5.269371 2.735878 2.563122 4.548192 2.655872 3.802751 3.784850 2.929011 2.872952 4.476284 4.698181 5.495319 4.140355 5.072524 5.721713 5.114323 5.760337 0.000000 4.786376 4.095401 2.166437 3.012462 5.711801 3.045642 2.762708 5.357685 3.516976 4.754682 4.228414 2.752353 3.700805 5.544657 5.748536 6.554939 5.238638 5.423263 5.924490 5.384914 6.255860 1.102976 0.000000 4.693032 3.866886 2.113535 3.433039 5.731767 3.765043 2.874769 4.824499 2.582399 3.852799 4.542867 3.049368 2.291944 4.326162 4.287370 5.412077 4.046097 5.925187 6.572719 6.075016 6.525633 1.102331 1.785869 0.000000 4.742884 4.446844 2.172377 2.734493 5.796572 2.556586 3.513946 4.844016 3.258804 4.080033 4.047885 4.003124 3.537504 4.507165 4.848176 5.464517 3.920648 5.158833 5.943953 5.014614 5.774957 1.102777 1.789219 1.795173 0.000000 2.225814 1.070000 3.282207 3.852762 2.467639 4.930842 2.182715 3.026069 2.641532 3.207434 3.471290 2.746325 3.210991 4.546238 4.652463 5.128885 5.254069 4.671493 4.735877 5.556865 5.042341 4.533311 4.910772 4.584674 5.400960 0.000000 2.686091 3.897245 4.594670 4.102797 2.887234 4.824619 4.986148 1.540000 3.889554 2.550394 3.258632 6.169756 4.903557 3.122887 4.007993 2.742018 3.741770 3.537113 4.172886 4.340178 2.865441 5.893107 6.727559 6.217591 6.010050 4.342922 0.000000 3.261593 4.522162 4.723809 4.051750 3.606529 4.559610 5.400182 2.148263 4.236948 2.882839 3.367839 6.616615 5.264612 3.182746 4.212603 2.747164 3.504708 3.452677 4.273086 4.024701 2.687850 5.882423 6.746616 6.288932 5.802361 5.133748 1.070000 0.000000 3.452139 4.429643 5.267504 4.990374 3.612180 5.748840 5.603502 2.148263 4.268891 2.836110 4.236106 6.737372 5.089247 3.038598 3.760582 2.386484 3.823536 4.602269 5.195867 5.406915 3.911741 6.508256 7.406474 6.677077 6.645114 4.702768 1.070000 1.747303 0.000000 2.754205 4.118867 5.092863 4.433236 2.545324 5.148643 5.282663 2.148263 4.555374 3.393083 3.332430 6.437178 5.637179 4.156001 5.000047 3.796675 4.775984 3.276827 3.676580 4.184568 2.496252 6.485774 7.210591 6.900123 6.664327 4.465011 1.070000 1.747303 1.747303 0.000000 0.8732224 0.6538796 0.4979286 -10.20760 -10.20456 -10.19842 -10.19805 -10.19621 -10.19232 -10.18881 -10.18605 -10.18219 -10.17245 -0.98668 -0.93941 -0.84974 -0.78373 -0.75604 -0.72622 -0.70940 -0.66489 -0.66172 -0.63348 -0.56680 -0.53212 -0.52528 -0.47055 -0.45377 -0.44580 -0.44125 -0.41429 -0.40886 -0.40725 -0.39661 -0.39372 -0.38347 -0.38162 -0.37984 -0.37230 -0.35522 -0.35074 -0.34612 -0.33244 -0.31774 -0.31419 -0.31229 -0.30118 -0.27518 -0.23920 -0.20203 -0.19423 -0.16044 -0.14285 0.03585 0.06843 0.07428 0.09423 0.11242 0.12271 0.13375 0.13533 0.14625 0.15223 0.16073 0.17164 0.17425 0.18735 0.19229 0.20124 0.20660 0.21341 0.21605 0.22861 0.24960 0.26606 0.28008 0.28418 0.29366 0.31601 0.32111 0.33137 0.35764 0.36918 0.37628 0.39528 0.41305 0.42976 0.43148 0.44920 0.47202 0.48039 0.48743 0.50127 0.51183 0.52420 0.53457 0.55104 0.55486 0.57174 0.58509 0.59659 0.60861 0.62106 0.63684 0.64501 0.66581 0.66759 0.67501 0.68172 0.68438 0.69079 0.69863 0.69939 0.70872 0.70895 0.71755 0.71878 0.72310 0.72894 0.73239 0.73969 0.74416 0.74756 0.74980 0.75596 0.75828 0.76203 0.77115 0.77661 0.79260 0.79990 0.80637 0.81494 0.82520 0.85006 0.85759 0.87581 0.88938 0.90527 0.92818 0.93880 0.96230 0.98863 0.99607 1.00511 1.02643 1.05572 1.08078 1.08231 1.13306 1.14319 1.17258 1.20182 1.21283 1.22086 1.26818 1.27269 1.28948 1.29849 1.31169 1.32581 1.34737 1.39764 1.42144 1.43173 1.48231 1.49956 1.51570 1.54193 1.55221 1.57038 1.57715 1.57904 1.58146 1.59016 1.59955 1.60739 1.63405 1.65347 1.67524 1.70077 1.71695 1.74396 1.75127 1.76522 1.77293 1.78043 1.79831 1.80603 1.81286 1.82512 1.84077 1.84344 1.84848 1.85288 1.85907 1.87161 1.88041 1.88687 1.89230 1.90664 1.91163 1.92004 1.94481 1.94826 1.96076 1.99799 2.00851 2.02815 2.04157 2.06247 2.06355 2.06869 2.07908 2.08715 2.10141 2.11995 2.12868 2.15882 2.16721 2.17804 2.20111 2.23284 2.24710 2.26060 2.27385 2.30043 2.30796 2.32679 2.33573 2.35442 2.37043 2.39347 2.40451 2.42661 2.43916 2.47011 2.48130 2.50545 2.52046 2.53406 2.53966 2.57268 2.59488 2.62513 2.63643 2.64771 2.65589 2.68149 2.70894 2.71589 2.73325 2.75982 2.77739 2.79079 2.81048 2.82401 2.83152 2.84420 2.86588 2.87423 2.89510 2.90705 2.93992 2.98620 2.98917 3.00647 3.01458 3.01812 3.02486 3.03641 3.06300 3.10866 3.13974 3.16577 3.23626 3.26698 3.28458 3.33700 3.40252 3.48492 3.70642 3.74000 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 C C C C H H C C C C C O O C H H H C H H H C H H H H C H H H 0.025384 -0.219851 -0.337881 -0.009160 0.000484 -0.007974 0.258969 -0.256963 0.029155 -0.084600 -0.163576 -0.311176 -0.436851 0.033583 0.033185 0.024361 0.039441 0.027066 0.046975 0.034166 0.039471 0.040407 0.015974 0.015795 0.015439 -0.023083 0.054901 0.045831 0.044992 0.025536 -1.00000 8.5168 1.8593 -0.7204 8.7471 -109.3155 -105.3458 -93.8328 -1.9311 1.6260 1.0640 -6.4841 -2.5144 8.9985 -1.9311 1.6260 1.0640 -41.7856 -43.8008 46.0719 -4.3422 -20.2572 16.6510 -24.0947 -21.3186 10.2234 -2.6126 -1735.4115 -1448.6091 -668.4577 -121.7145 -73.1510 -141.9849 -57.8892 -91.1356 -74.6564 -555.5768 -390.5312 -350.2551 -18.9753 -16.2405 -47.1953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:18,27,14,22,2,4,11,8,10,1,7,9,3,12,13/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:30CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHHCHHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s11;s18;s18;s18;s3;s22;s22;s22;s2;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525060 0.000000 2.740077 2.280313 0.000000 2.427651 2.773573 1.488542 0.000000 1.104896 2.191603 3.774764 3.332171 0.000000 3.456059 3.851583 2.239722 1.097398 4.276981 0.000000 2.572279 1.443160 1.530777 2.425065 3.347216 3.311370 0.000000 1.526374 2.472975 3.201753 3.021522 2.186698 3.948481 3.517490 0.000000 2.552161 1.929245 1.671062 2.698117 3.575508 3.621364 2.089513 2.428771 0.000000 2.362247 2.584231 2.717885 3.067597 3.276780 3.953623 3.295981 1.343786 1.515929 0.000000 1.526572 2.519400 2.450101 1.346350 2.175952 2.131961 2.809230 2.390611 3.082928 3.022034 0.000000 3.704584 2.421821 2.462753 3.441309 4.333518 4.149773 1.220830 4.699918 3.046947 4.402390 3.917670 0.000000 3.731186 2.811024 2.477349 3.777921 4.685588 4.587846 2.722328 3.518607 1.254881 2.398768 4.313315 3.275296 0.000000 3.817609 4.016337 3.765712 4.177735 4.673179 4.856790 4.577507 2.547330 2.545972 1.489637 4.311031 5.592663 2.876431 0.000000 4.437856 4.278602 4.086757 4.821519 5.296895 5.536049 4.747561 3.326137 2.667333 2.118627 5.073306 5.598072 2.491786 1.101648 0.000000 4.240891 4.683617 4.713323 4.917512 4.917521 5.584089 5.449353 2.769435 3.494378 2.171463 4.816887 6.511572 3.882747 1.100435 1.800952 0.000000 4.321118 4.580122 3.756598 4.066034 5.263610 4.516508 4.873632 3.164399 2.941897 2.150658 4.441085 5.875223 3.261199 1.106018 1.767794 1.780456 0.000000 2.608009 3.848703 3.867313 2.521321 2.707004 2.788446 4.197261 3.318209 4.540272 4.226600 1.492753 5.210878 5.783169 5.383426 6.276244 5.681305 5.444127 0.000000 2.933408 4.053509 4.460752 3.240263 2.668998 3.558093 4.439028 3.946634 5.143140 4.954436 2.150564 5.312447 6.363891 6.228066 7.060133 6.515377 6.399742 1.104977 0.000000 3.542647 4.639920 4.154957 2.676917 3.777516 2.483942 4.709058 4.150075 5.098198 4.873757 2.157795 5.648728 6.299408 5.899182 6.812362 6.248900 5.759847 1.100872 1.783063 0.000000 2.878530 4.329908 4.531069 3.263210 2.833746 3.568001 4.931738 3.160186 4.892621 4.230640 2.165544 6.029332 6.143491 5.232829 6.212304 5.317029 5.338069 1.103959 1.764156 1.783360 0.000000 4.241155 3.646282 1.502465 2.549075 5.274108 2.731804 2.567241 4.554359 2.656453 3.807381 3.784738 2.936941 2.863956 4.459471 4.585973 5.508584 4.176806 5.067723 5.699587 5.104227 5.776587 0.000000 4.783756 4.079799 2.164854 3.009928 5.719194 3.034302 2.753362 5.364225 3.512926 4.757109 4.226212 2.729519 3.684897 5.527036 5.634642 6.568220 5.274083 5.406918 5.889404 5.359723 6.257676 1.103044 0.000000 4.693436 3.870872 2.114345 3.433043 5.738754 3.763495 2.893192 4.831397 2.582657 3.853431 4.545166 3.095789 2.283600 4.298796 4.159206 5.395377 4.091977 5.925790 6.553735 6.070615 6.551624 1.102298 1.785600 0.000000 4.740037 4.440455 2.173582 2.732144 5.796582 2.556057 3.516140 4.848456 3.265452 4.091633 4.046497 4.003874 3.537362 4.500601 4.742899 5.501645 3.957721 5.158213 5.929635 5.011178 5.793667 1.102822 1.789703 1.795073 0.000000 2.237780 1.099817 3.304517 3.855435 2.461541 4.925005 2.184978 3.102194 2.712291 3.283780 3.464252 2.751254 3.292761 4.631356 4.745113 5.196802 5.353885 4.642771 4.661126 5.523747 5.050986 4.559662 4.910135 4.632859 5.433450 0.000000 2.630046 3.854791 4.572212 4.088182 2.796644 4.833661 4.954315 1.491949 3.872153 2.544970 3.235057 6.142145 4.893984 3.170554 4.091159 2.856567 3.723497 3.566164 4.189984 4.387463 2.935568 5.879016 6.707190 6.203980 6.008952 4.338460 0.000000 3.019468 4.413498 4.763276 3.964067 3.185358 4.498967 5.329691 2.165094 4.409293 3.165619 3.099194 6.541800 5.517128 3.725226 4.760656 3.448176 3.989476 3.044837 3.788666 3.703772 2.224828 6.003770 6.793311 6.484270 5.977712 5.045761 1.104963 0.000000 3.553851 4.577039 5.163002 4.847824 3.805725 5.552289 5.657012 2.159571 4.233439 2.745813 4.182341 6.829975 5.069516 2.831722 3.715802 2.169522 3.424567 4.580567 5.267850 5.311678 3.909659 6.340569 7.267209 6.529669 6.396917 5.011110 1.100361 1.771406 0.000000 2.864187 4.097146 5.252013 4.750777 2.595111 5.550378 5.354513 2.153654 4.539308 3.351782 3.687576 6.481993 5.547990 4.095336 4.901244 3.725581 4.763850 3.827384 4.183430 4.776025 3.138991 6.653867 7.400285 6.982275 6.892267 4.348688 1.104096 1.768588 1.783426 0.000000 0.8626262 0.6590111 0.4961556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=844155241. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.86D-01 9.66D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 1.63D-02 3.74D-02. 87 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 1.97D-04 1.96D-03. 87 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.03D-06 1.06D-04. 87 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 2.70D-09 5.59D-06. 78 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 4.15D-12 1.77D-07. 28 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 5.03D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 541 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 1 1 6 6 6 6 6 8 8 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 1 1 -0.004228963 -0.000990202 0.004526547 0.007767306 0.000925977 -0.028852505 -0.000440309 -0.000807521 -0.000365345 -0.000077555 -0.000282508 0.000236151 0.000944951 0.001580590 -0.000766391 0.000006497 -0.000057341 -0.000051756 -0.004061484 0.000488087 0.007100997 0.019893709 0.017481982 0.000156091 -0.002819864 0.003333946 0.001793495 -0.003377987 -0.003092897 0.002437502 0.000108377 -0.000299996 -0.000214377 0.001137643 -0.001730468 -0.002404911 0.002096628 -0.001373504 -0.001223339 0.000516575 -0.001304951 0.000137339 -0.000205694 -0.000039619 -0.000131921 -0.000757549 0.000239825 -0.000423694 0.000406477 0.000547456 -0.000379066 -0.000009055 0.000075578 -0.000056399 0.000024544 0.000101147 0.000030007 -0.000054681 -0.000076156 -0.000056910 0.000082292 -0.000423817 -0.000262466 -0.000012210 -0.000135638 0.000074509 -0.000093845 -0.000001690 -0.000054032 0.000092777 0.000039961 0.000022273 0.000025871 0.000036787 -0.000038860 -0.005268695 -0.002513422 0.019509842 -0.037535503 -0.030906488 -0.002843814 0.011479108 0.007114103 -0.018879740 -0.002303157 0.019568749 0.009514171 0.016663796 -0.007497968 0.011466601 0.037535503 0.008197274 7 -653.702217633 PT9464.500S 2022-11-14T12:08:56.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 27 C C C C C C C C C O O C C C C 0.025868 -0.242934 -0.337881 -0.017134 0.258969 -0.256963 0.029155 -0.084600 -0.163576 -0.311176 -0.436851 0.130569 0.147679 0.087615 0.171260 -1.00000 -10.20762 -10.20642 -10.20478 -10.19719 -10.19683 -10.19248 -10.18887 -10.18874 -10.18226 -10.17447 -0.98890 -0.94308 -0.85014 -0.78532 -0.75594 -0.72558 -0.71090 -0.66468 -0.65997 -0.63324 -0.56445 -0.53330 -0.52531 -0.47108 -0.45517 -0.44652 -0.44154 -0.41358 -0.41184 -0.40368 -0.39776 -0.39197 -0.38299 -0.38033 -0.37904 -0.36851 -0.35576 -0.35076 -0.34736 -0.33340 -0.31831 -0.31514 -0.31171 -0.30101 -0.27844 -0.23934 -0.20304 -0.19511 -0.16221 -0.14496 0.03510 0.06637 0.07508 0.09397 0.11230 0.12183 0.13038 0.13540 0.14206 0.14835 0.15777 0.16785 0.17452 0.19185 0.19638 0.19890 0.20331 0.22274 0.22710 0.24135 0.25506 0.27188 0.28007 0.28914 0.29922 0.31353 0.32264 0.32880 0.35576 0.36920 0.37540 0.39239 0.41306 0.42737 0.43283 0.45879 0.46929 0.47896 0.48738 0.48850 0.51014 0.52582 0.53795 0.55535 0.55940 0.57170 0.58050 0.59692 0.60341 0.61523 0.63303 0.64995 0.65913 0.66722 0.67809 0.68373 0.68643 0.68915 0.69255 0.70408 0.70700 0.71115 0.71489 0.71728 0.72065 0.72757 0.73048 0.73178 0.73483 0.74387 0.74702 0.74872 0.75670 0.76089 0.76502 0.77742 0.79523 0.80366 0.80463 0.81737 0.82634 0.85084 0.85351 0.87912 0.88254 0.90645 0.92923 0.93741 0.95911 0.98403 1.00447 1.01225 1.01851 1.06410 1.06964 1.08868 1.12232 1.14089 1.17074 1.18912 1.21750 1.22167 1.25661 1.27405 1.28755 1.30158 1.30925 1.32479 1.34645 1.39592 1.41770 1.43891 1.49481 1.50021 1.52257 1.54086 1.55112 1.56941 1.57380 1.57971 1.58240 1.59182 1.59891 1.61580 1.63155 1.64159 1.67027 1.69898 1.71347 1.73037 1.74841 1.76550 1.77629 1.78415 1.79870 1.80388 1.80845 1.82583 1.83157 1.84155 1.84529 1.84977 1.85241 1.86185 1.86665 1.87734 1.88814 1.90027 1.90354 1.91109 1.93198 1.94388 1.95732 2.00136 2.00726 2.02034 2.03509 2.04635 2.05652 2.06742 2.06933 2.08576 2.09239 2.10761 2.12502 2.14622 2.17909 2.18436 2.19427 2.22670 2.24911 2.25216 2.26867 2.29220 2.30179 2.31131 2.32232 2.35633 2.35843 2.39068 2.39971 2.42315 2.42849 2.44940 2.48301 2.48932 2.51652 2.52920 2.54780 2.57565 2.58275 2.59891 2.62846 2.63195 2.65103 2.66746 2.71208 2.71401 2.73489 2.75830 2.76895 2.78975 2.79485 2.81621 2.82416 2.82986 2.84675 2.86829 2.88735 2.89833 2.93771 2.96581 2.98102 3.00108 3.00877 3.01475 3.02350 3.02424 3.03442 3.12585 3.13011 3.15506 3.23825 3.26723 3.28344 3.33192 3.40357 3.48472 3.70707 3.73900 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 C C C C H H C C C C C O O C H H H C H H H C H H H H C H H H 0.021915 -0.241756 -0.341232 -0.008424 -0.001912 -0.007585 0.260533 -0.216237 0.039295 -0.093204 -0.166305 -0.306250 -0.430946 0.027436 0.030242 0.027102 0.040802 0.029771 0.047485 0.034428 0.036890 0.038909 0.016450 0.016158 0.015703 -0.012713 0.017323 0.054316 0.036167 0.035639 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 247.275 -3.940 209.453 30.188 -2.961 198.593 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3746 1.7762 -0.7868 8.5969 -108.4320 -105.9877 -94.2201 -1.7789 1.6804 0.8763 -5.5521 -3.1078 8.6599 -1.7789 1.6804 0.8763 -43.4257 -44.3941 46.6144 -4.3744 -21.2345 16.7526 -24.7057 -23.0768 9.6009 -1.8353 -1724.4754 -1468.9654 -669.2865 -109.2163 -75.6571 -136.4945 -64.8349 -89.8450 -78.5958 -555.9516 -391.2643 -356.4783 -20.2381 -17.1238 -45.6410 0 -653.7022176 9.549E-9 8.094E-6 -4.1278156,-2.3105781,6.4383937,-1.322595,1.2493356,0.6515262 C01 [X(C13H15O2)] 3.8351587 1.1426213 -0.6150596 0.000005401 -0.000010070 -0.000004190 0.000002270 -0.000006606 0.000009610 -0.000003542 0.000001969 0.000000966 -0.000001920 0.000005183 -0.000006727 0.000008130 -0.000008121 -0.000008544 -0.000005618 0.000009706 -0.000008706 0.000000961 -0.000003226 -0.000004066 0.000004596 0.000000618 -0.000005983 -0.000000340 -0.000003143 0.000004815 -0.000002659 -0.000000517 0.000009889 0.000000574 0.000005098 -0.000010752 0.000004470 -0.000005527 -0.000004872 0.000001124 -0.000005404 0.000011187 0.000001449 0.000004466 0.000021543 -0.000001598 -0.000001559 0.000020844 0.000000113 -0.000001809 0.000016043 -0.000004663 0.000004778 0.000013502 -0.000001135 0.000001642 -0.000014395 0.000002316 -0.000000113 -0.000019419 -0.000003297 0.000007879 -0.000017105 0.000001609 0.000000334 -0.000012121 -0.000005398 0.000007180 0.000001054 -0.000004742 0.000008429 -0.000003644 -0.000004214 0.000005729 0.000006609 -0.000008623 0.000012819 0.000002210 0.000011386 -0.000012590 -0.000012281 0.000012694 0.000000912 -0.000000178 -0.000015980 0.000004169 0.000012554 0.000003824 -0.000017114 0.000007730 0.000002812 -0.000005112 -0.000005575 188.13789999999995 AuxInfo=1/0/N:18,27,14,22,2,4,11,8,10,1,7,9,3,12,13/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:30CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHHCHHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s11;s18;s18;s18;s3;s22;s22;s22;s2;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-27 WTGUO Title Card Required ES64L-G16RevC.01 RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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 0 188.13789999999995 AuxInfo=1/0/N:18,27,14,22,2,4,11,8,10,1,7,9,3,12,13/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:30CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHHCHHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s11;s18;s18;s18;s3;s22;s22;s22;s2;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 27 27 27 2 5 8 11 7 26 4 7 9 22 6 11 12 10 27 10 13 14 18 15 16 17 19 20 21 23 24 25 28 29 30 1.5251 1.1049 1.5264 1.5266 1.4432 1.0998 1.4885 1.5308 1.6711 1.5025 1.0974 1.3463 1.2208 1.3438 1.4919 1.5159 1.2549 1.4896 1.4928 1.1016 1.1004 1.106 1.105 1.1009 1.104 1.103 1.1023 1.1028 1.105 1.1004 1.1041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 11 11 11 19 19 20 3 3 3 23 23 24 8 8 8 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 5 8 11 8 11 11 7 26 26 7 9 22 9 22 22 6 11 11 3 12 12 10 27 27 10 13 13 9 14 14 4 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 28 29 30 29 30 30 111.8913 108.276 111.2969 111.4058 110.5391 103.0814 120.1082 116.0324 117.8268 106.8619 117.1692 116.913 81.3475 115.6346 113.5573 119.2493 119.514 121.1448 100.087 130.5774 126.6568 110.6193 121.23 127.5764 116.9531 114.9644 119.6357 116.143 127.9874 115.7895 115.2031 119.4814 125.1844 108.7672 113.081 111.0403 109.7383 106.4038 107.5941 110.8776 111.7115 112.1479 107.8669 106.0018 107.9658 111.4571 107.5355 112.176 108.1275 108.4538 108.9867 112.1062 111.9449 111.2357 106.8812 106.3762 107.9984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 26 26 7 7 9 9 22 22 4 4 9 9 22 22 4 4 7 7 22 22 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 27 27 1 1 1 10 10 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 11 11 11 11 10 10 10 10 27 27 27 27 27 27 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 7 26 7 26 7 26 10 27 10 27 10 27 4 18 4 18 4 18 3 12 3 12 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 1 18 1 18 9 14 9 14 28 29 30 28 29 30 8 14 8 14 15 16 17 15 16 17 19 20 21 19 20 21 -126.2437 25.8554 110.5997 -97.3013 -2.0174 150.0817 -30.4447 157.6192 -153.8948 34.1691 87.5523 -84.3838 34.5045 -149.443 159.4915 -24.456 -81.3526 94.6999 -48.4826 149.5773 159.9059 -2.0341 130.1125 -46.4443 -141.0984 42.3449 -1.2508 -177.8075 71.8197 -125.2487 -44.0613 118.8703 -156.1092 6.8225 18.2878 166.352 122.8654 -89.0704 -122.8639 25.2003 81.3251 -160.3293 -40.5108 -45.8603 72.4853 -167.6962 -137.4181 -19.0725 100.746 -9.5208 174.6841 173.9895 -1.8056 4.1673 -172.4142 175.4622 -1.1193 69.8666 -170.0295 -49.1015 -100.5978 19.506 140.4341 -62.9646 114.0435 150.5204 -32.4715 -141.0574 -18.8812 102.1811 42.3508 164.527 -74.4107 64.4118 -175.2362 -53.8688 -119.9591 0.393 121.7603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03050 0.00113 0.00128 0.00173 0.00254 0.00882 0.01148 0.01239 0.01330 0.01530 0.01620 0.01797 0.02229 0.02593 0.02814 0.03878 0.04178 0.04522 0.04801 0.04962 0.05255 0.05374 0.05391 0.05444 0.05515 0.05564 0.06186 0.06695 0.08558 0.09386 0.10666 0.11189 0.11397 0.11483 0.11669 0.11723 0.11918 0.12473 0.12622 0.13361 0.13521 0.13774 0.13994 0.14127 0.14263 0.14614 0.16444 0.17048 0.18065 0.18495 0.19457 0.19911 0.20417 0.22282 0.23785 0.26390 0.26669 0.28540 0.29468 0.31433 0.32533 0.32725 0.33013 0.33099 0.33239 0.33316 0.33558 0.33759 0.33788 0.34062 0.34275 0.34399 0.34521 0.34671 0.34770 0.34854 0.35052 0.35112 0.35228 0.36230 0.53071 0.58749 0.68196 0.82705 D35 D5 D37 D19 D3 1 0.28798 0.26202 0.25491 -0.24944 0.24175 R9 D64 D39 D1 D33 Angle between quadratic step and forces= 81.08 degrees. 1 2 0.00022999 0.00000005 0.00000005 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 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 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 2.88195 2.08795 2.88443 2.88480 2.72718 2.07835 2.81294 2.89275 3.15785 2.83925 2.07378 2.54423 2.30704 2.53939 2.81937 2.86469 2.37138 2.81501 2.82089 2.08181 2.07952 2.09007 2.08810 2.08035 2.08618 2.08445 2.08304 2.08403 2.08808 2.07938 2.08644 1.95287 1.88977 1.94250 1.94440 1.92927 1.79911 2.09628 2.02515 2.05647 1.86509 2.04499 2.04052 1.41978 2.01820 1.98195 2.08129 2.08591 2.11438 1.74685 2.27900 2.21058 1.93067 2.11586 2.22663 2.04122 2.00651 2.08804 2.02708 2.23380 2.02091 2.01067 2.08534 2.18488 1.89835 1.97364 1.93802 1.91530 1.85710 1.87787 1.93518 1.94973 1.95735 1.88263 1.85008 1.88436 1.94529 1.87685 1.95784 1.88718 1.89288 1.90218 1.95662 1.95381 1.94143 1.86543 1.85662 1.88493 -2.20337 0.45126 1.93033 -1.69823 -0.03521 2.61942 -0.53136 2.75097 -2.68597 0.59636 1.52808 -1.47278 0.60222 -2.60827 2.78365 -0.42684 -1.41987 1.65283 -0.84618 2.61062 2.79088 -0.03550 2.27089 -0.81061 -2.46263 0.73906 -0.02183 -3.10333 1.25349 -2.18600 -0.76901 2.07468 -2.72462 0.11907 0.31918 2.90339 2.14441 -1.55457 -2.14438 0.43983 1.41939 -2.79827 -0.70705 -0.80041 1.26511 -2.92685 -2.39840 -0.33288 1.75835 -0.16617 3.04881 3.03669 -0.03151 0.07273 -3.00920 3.06239 -0.01954 1.21940 -2.96757 -0.85698 -1.75576 0.34044 2.45104 -1.09894 1.99043 2.62708 -0.56673 -2.46192 -0.32954 1.78340 0.73916 2.87154 -1.29871 1.12420 -3.05845 -0.94019 -2.09368 0.00686 2.12512 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 -0.00000 -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 -0.00002 -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 0.00000 0.00000 -0.00001 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 -0.00000 -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 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 -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 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 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 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 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 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 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 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 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 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 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 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00010 0.00004 -0.00010 0.00004 -0.00009 0.00002 0.00019 0.00003 0.00020 0.00003 0.00019 -0.00004 -0.00005 0.00000 -0.00001 -0.00010 -0.00002 -0.00011 -0.00002 -0.00010 -0.00001 0.00004 0.00005 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00002 0.00001 0.00003 0.00003 -0.00017 -0.00015 -0.00017 -0.00015 -0.00012 -0.00014 -0.00015 -0.00013 -0.00015 -0.00002 -0.00019 0.00007 -0.00010 -0.00004 -0.00008 0.00009 0.00006 -0.00052 -0.00054 -0.00052 -0.00068 -0.00069 -0.00067 0.00003 0.00005 0.00003 0.00006 0.00048 0.00051 0.00049 0.00045 0.00048 0.00046 0.00007 0.00005 0.00009 0.00025 0.00023 0.00027 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00010 0.00004 -0.00010 0.00004 -0.00009 0.00002 0.00019 0.00003 0.00020 0.00003 0.00019 -0.00004 -0.00005 0.00000 -0.00001 -0.00010 -0.00002 -0.00011 -0.00002 -0.00010 -0.00001 0.00004 0.00005 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00002 0.00001 0.00003 0.00003 -0.00017 -0.00015 -0.00017 -0.00015 -0.00012 -0.00014 -0.00015 -0.00013 -0.00015 -0.00002 -0.00019 0.00007 -0.00010 -0.00004 -0.00008 0.00009 0.00006 -0.00052 -0.00054 -0.00052 -0.00068 -0.00069 -0.00067 0.00003 0.00005 0.00003 0.00006 0.00048 0.00051 0.00049 0.00045 0.00048 0.00046 0.00007 0.00005 0.00009 0.00025 0.00023 0.00027 2.88196 2.08795 2.88444 2.88480 2.72719 2.07832 2.81295 2.89275 3.15785 2.83925 2.07378 2.54423 2.30703 2.53938 2.81936 2.86470 2.37139 2.81501 2.82089 2.08182 2.07952 2.09008 2.08811 2.08035 2.08618 2.08445 2.08304 2.08403 2.08801 2.07934 2.08642 1.95289 1.88976 1.94249 1.94439 1.92926 1.79914 2.09627 2.02515 2.05646 1.86507 2.04501 2.04051 1.41978 2.01822 1.98195 2.08129 2.08591 2.11438 1.74683 2.27901 2.21060 1.93068 2.11585 2.22665 2.04122 2.00649 2.08804 2.02706 2.23378 2.02095 2.01067 2.08535 2.18489 1.89838 1.97363 1.93799 1.91530 1.85708 1.87787 1.93515 1.94974 1.95738 1.88263 1.85007 1.88437 1.94531 1.87685 1.95783 1.88719 1.89287 1.90217 1.95659 1.95382 1.94144 1.86544 1.85662 1.88493 -2.20336 0.45123 1.93035 -1.69825 -0.03521 2.61938 -0.53132 2.75088 -2.68593 0.59627 1.52811 -1.47287 0.60224 -2.60809 2.78368 -0.42664 -1.41984 1.65302 -0.84622 2.61057 2.79089 -0.03551 2.27079 -0.81063 -2.46274 0.73903 -0.02193 -3.10334 1.25353 -2.18595 -0.76900 2.07471 -2.72460 0.11911 0.31922 2.90343 2.14442 -1.55456 -2.14435 0.43986 1.41922 -2.79842 -0.70722 -0.80056 1.26498 -2.92699 -2.39855 -0.33301 1.75820 -0.16618 3.04862 3.03676 -0.03162 0.07269 -3.00927 3.06249 -0.01947 1.21888 -2.96811 -0.85750 -1.75644 0.33975 2.45036 -1.09891 1.99049 2.62711 -0.56667 -2.46144 -0.32903 1.78389 0.73961 2.87202 -1.29825 1.12427 -3.05840 -0.94010 -2.09343 0.00709 2.12539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001117 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.707322e-09 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 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 27 27 27 2 5 8 11 7 26 4 7 9 22 6 11 12 10 27 10 13 14 18 15 16 17 19 20 21 23 24 25 28 29 30 1.5251 1.1049 1.5264 1.5266 1.4432 1.0998 1.4885 1.5308 1.6711 1.5025 1.0974 1.3463 1.2208 1.3438 1.4919 1.5159 1.2549 1.4896 1.4928 1.1016 1.1004 1.106 1.105 1.1009 1.104 1.103 1.1023 1.1028 1.105 1.1004 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 11 11 11 19 19 20 3 3 3 23 23 24 8 8 8 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 27 27 27 27 27 27 5 8 11 8 11 11 7 26 26 7 9 22 9 22 22 6 11 11 3 12 12 10 27 27 10 13 13 9 14 14 4 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 28 29 30 29 30 30 111.8913 108.276 111.2969 111.4058 110.5391 103.0814 120.1082 116.0324 117.8268 106.8619 117.1692 116.913 81.3475 115.6346 113.5573 119.2493 119.514 121.1448 100.087 130.5774 126.6568 110.6193 121.23 127.5764 116.9531 114.9644 119.6357 116.143 127.9874 115.7895 115.2031 119.4814 125.1844 108.7672 113.081 111.0403 109.7383 106.4038 107.5941 110.8776 111.7115 112.1479 107.8669 106.0018 107.9658 111.4571 107.5355 112.176 108.1275 108.4538 108.9867 112.1062 111.9449 111.2357 106.8812 106.3762 107.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 26 26 7 7 9 9 22 22 4 4 9 9 22 22 4 4 7 7 22 22 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 27 27 1 1 1 10 10 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 11 11 11 11 10 10 10 10 27 27 27 27 27 27 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 7 26 7 26 7 26 10 27 10 27 10 27 4 18 4 18 4 18 3 12 3 12 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 1 18 1 18 9 14 9 14 28 29 30 28 29 30 8 14 8 14 15 16 17 15 16 17 19 20 21 19 20 -126.2437 25.8554 110.5997 -97.3013 -2.0174 150.0817 -30.4447 157.6192 -153.8948 34.1691 87.5523 -84.3838 34.5045 -149.443 159.4915 -24.456 -81.3526 94.6999 -48.4826 149.5773 159.9059 -2.0341 130.1125 -46.4443 -141.0984 42.3449 -1.2508 -177.8075 71.8197 -125.2487 -44.0613 118.8703 -156.1092 6.8225 18.2878 166.352 122.8654 -89.0704 -122.8639 25.2003 81.3251 -160.3293 -40.5108 -45.8603 72.4853 -167.6962 -137.4181 -19.0725 100.746 -9.5208 174.6841 173.9895 -1.8056 4.1673 -172.4142 175.4622 -1.1193 69.8666 -170.0295 -49.1015 -100.5978 19.506 140.4341 -62.9646 114.0435 150.5204 -32.4715 -141.0574 -18.8812 102.1811 42.3508 164.527 -74.4107 64.4118 -175.2362 -53.8688 -119.9591 0.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.525060 0.000000 2.740077 2.280313 0.000000 2.427651 2.773573 1.488542 0.000000 1.104896 2.191603 3.774764 3.332171 0.000000 3.456059 3.851583 2.239722 1.097398 4.276981 0.000000 2.572279 1.443160 1.530777 2.425065 3.347216 3.311370 0.000000 1.526374 2.472975 3.201753 3.021522 2.186698 3.948481 3.517490 0.000000 2.552161 1.929245 1.671062 2.698117 3.575508 3.621364 2.089513 2.428771 0.000000 2.362247 2.584231 2.717885 3.067597 3.276780 3.953623 3.295981 1.343786 1.515929 0.000000 1.526572 2.519400 2.450101 1.346350 2.175952 2.131961 2.809230 2.390611 3.082928 3.022034 0.000000 3.704584 2.421821 2.462753 3.441309 4.333518 4.149773 1.220830 4.699918 3.046947 4.402390 3.917670 0.000000 3.731186 2.811024 2.477349 3.777921 4.685588 4.587846 2.722328 3.518607 1.254881 2.398768 4.313315 3.275296 0.000000 3.817609 4.016337 3.765712 4.177735 4.673179 4.856790 4.577507 2.547330 2.545972 1.489637 4.311031 5.592663 2.876431 0.000000 4.437856 4.278602 4.086757 4.821519 5.296895 5.536049 4.747561 3.326137 2.667333 2.118627 5.073306 5.598072 2.491786 1.101648 0.000000 4.240891 4.683617 4.713323 4.917512 4.917521 5.584089 5.449353 2.769435 3.494378 2.171463 4.816887 6.511572 3.882747 1.100435 1.800952 0.000000 4.321118 4.580122 3.756598 4.066034 5.263610 4.516508 4.873632 3.164399 2.941897 2.150658 4.441085 5.875223 3.261199 1.106018 1.767794 1.780456 0.000000 2.608009 3.848703 3.867313 2.521321 2.707004 2.788446 4.197261 3.318209 4.540272 4.226600 1.492753 5.210878 5.783169 5.383426 6.276244 5.681305 5.444127 0.000000 2.933408 4.053509 4.460752 3.240263 2.668998 3.558093 4.439028 3.946634 5.143140 4.954436 2.150564 5.312447 6.363891 6.228066 7.060133 6.515377 6.399742 1.104977 0.000000 3.542647 4.639920 4.154957 2.676917 3.777516 2.483942 4.709058 4.150075 5.098198 4.873757 2.157795 5.648728 6.299408 5.899182 6.812362 6.248900 5.759847 1.100872 1.783063 0.000000 2.878530 4.329908 4.531069 3.263210 2.833746 3.568001 4.931738 3.160186 4.892621 4.230640 2.165544 6.029332 6.143491 5.232829 6.212304 5.317029 5.338069 1.103959 1.764156 1.783360 0.000000 4.241155 3.646282 1.502465 2.549075 5.274108 2.731804 2.567241 4.554359 2.656453 3.807381 3.784738 2.936941 2.863956 4.459471 4.585973 5.508584 4.176806 5.067723 5.699587 5.104227 5.776587 0.000000 4.783756 4.079799 2.164854 3.009928 5.719194 3.034302 2.753362 5.364225 3.512926 4.757109 4.226212 2.729519 3.684897 5.527036 5.634642 6.568220 5.274083 5.406918 5.889404 5.359723 6.257676 1.103044 0.000000 4.693436 3.870872 2.114345 3.433043 5.738754 3.763495 2.893192 4.831397 2.582657 3.853431 4.545166 3.095789 2.283600 4.298796 4.159206 5.395377 4.091977 5.925790 6.553735 6.070615 6.551624 1.102298 1.785600 0.000000 4.740037 4.440455 2.173582 2.732144 5.796582 2.556057 3.516140 4.848456 3.265452 4.091633 4.046497 4.003874 3.537362 4.500601 4.742899 5.501645 3.957721 5.158213 5.929635 5.011178 5.793667 1.102822 1.789703 1.795073 0.000000 2.237780 1.099817 3.304517 3.855435 2.461541 4.925005 2.184978 3.102194 2.712291 3.283780 3.464252 2.751254 3.292761 4.631356 4.745113 5.196802 5.353885 4.642771 4.661126 5.523747 5.050986 4.559662 4.910135 4.632859 5.433450 0.000000 2.630046 3.854791 4.572212 4.088182 2.796644 4.833661 4.954315 1.491949 3.872153 2.544970 3.235057 6.142145 4.893984 3.170554 4.091159 2.856567 3.723497 3.566164 4.189984 4.387463 2.935568 5.879016 6.707190 6.203980 6.008952 4.338460 0.000000 3.019468 4.413498 4.763276 3.964067 3.185358 4.498967 5.329691 2.165094 4.409293 3.165619 3.099194 6.541800 5.517128 3.725226 4.760656 3.448176 3.989476 3.044837 3.788666 3.703772 2.224828 6.003770 6.793311 6.484270 5.977712 5.045761 1.104963 0.000000 3.553851 4.577039 5.163002 4.847824 3.805725 5.552289 5.657012 2.159571 4.233439 2.745813 4.182341 6.829975 5.069516 2.831722 3.715802 2.169522 3.424567 4.580567 5.267850 5.311678 3.909659 6.340569 7.267209 6.529669 6.396917 5.011110 1.100361 1.771406 0.000000 2.864187 4.097146 5.252013 4.750777 2.595111 5.550378 5.354513 2.153654 4.539308 3.351782 3.687576 6.481993 5.547990 4.095336 4.901244 3.725581 4.763850 3.827384 4.183430 4.776025 3.138991 6.653867 7.400285 6.982275 6.892267 4.348688 1.104096 1.768588 1.783426 0.000000 0.8626262 0.6590111 0.4961556 1 -653.702217633 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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=844155241. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.64D+02 3.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 4.58D+01 9.78D-01. 90 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 3.79D-01 6.30D-02. 90 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.46D-03 4.15D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 3.20D-06 2.10D-04. 74 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 4.35D-09 5.64D-06. 24 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 5.48D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.08D-09 XBig12= 5.69D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.96D-15 Solved reduced A of dimension 551 with 93 vectors. Isotropic polarizability for W= 0.000000 192.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2514.300S 2022-11-14T12:14:32.000 -10.20762 -10.20642 -10.20478 -10.19719 -10.19683 -10.19248 -10.18887 -10.18874 -10.18226 -10.17447 -0.98890 -0.94308 -0.85014 -0.78532 -0.75594 -0.72558 -0.71090 -0.66468 -0.65997 -0.63324 -0.56445 -0.53330 -0.52531 -0.47108 -0.45517 -0.44652 -0.44154 -0.41358 -0.41184 -0.40368 -0.39776 -0.39197 -0.38299 -0.38033 -0.37904 -0.36851 -0.35576 -0.35076 -0.34736 -0.33340 -0.31831 -0.31514 -0.31171 -0.30101 -0.27844 -0.23934 -0.20304 -0.19511 -0.16221 -0.14496 0.03510 0.06637 0.07508 0.09397 0.11230 0.12183 0.13038 0.13540 0.14206 0.14835 0.15777 0.16785 0.17452 0.19185 0.19638 0.19890 0.20331 0.22274 0.22710 0.24135 0.25506 0.27188 0.28007 0.28914 0.29922 0.31353 0.32264 0.32880 0.35576 0.36920 0.37540 0.39239 0.41306 0.42737 0.43283 0.45879 0.46929 0.47896 0.48738 0.48850 0.51014 0.52582 0.53795 0.55535 0.55940 0.57170 0.58050 0.59692 0.60341 0.61523 0.63303 0.64995 0.65913 0.66722 0.67809 0.68373 0.68643 0.68915 0.69255 0.70408 0.70700 0.71115 0.71489 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