Gaussian 16 GINC-EXP-1-11 GFERNAN (SMD = 2-propanol)-MN15/BS1 ES64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 8 8 16 16 76 (5D, 7F) def2SVP 18 18 C1[X(C2H4O2)] C1[X(C2H4O2)] RMN15 def2SVP FOpt # opt mn15/def2svp freq=noraman temperature=333.15 scrf=(solvent=2-propanol,smd) 56.0202 0 1 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0909,.1214,.0002;.6382,1.1952,-.0001;-1.3918,-.1118,0;-1.672,-.7009,-.8843;-1.6723,-.7008,.8843;-1.9151,.8494,-.0002;.7794,-1.0336,-.0001;1.7236,-.7975,-.0002; g16 Output=HOAc_smd_low.log nprocshared=2 mem=4GB chk=HOAc.chk # opt mn15/def2svp freq=noraman temperature=333.15 scrf=(solvent=2-pro 1/18=20,19=15,26=3,38=1,112=333150/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=73,74=-73/1,2,3 4//1 5/5=2,38=5,53=73/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=73,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=73/2 7//1,2,3,16 1/18=20,19=15,26=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 (SMD = 2-propanol)-MN15/BS1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.2052 1.501 1.3446 1.0989 1.0989 1.0944 0.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.9442 122.1917 111.8641 109.5899 109.5873 109.6273 107.1709 110.4143 110.4143 106.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 2 2 2 7 7 7 2 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 4 5 6 4 5 6 8 8 121.3131 -121.3486 -0.0185 -58.6444 58.6939 -179.976 0.0205 179.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 80 A 76 A 128 80 121.3478919586 8 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00754 0.02423 0.05060 0.07435 0.07597 0.15440 0.15852 0.16467 0.16639 0.21606 0.27249 0.32955 0.33813 0.33829 0.34436 0.44940 0.54802 0.95382 -3.77100764e-07 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.29225 2.82685 2.52548 2.07811 2.07811 2.06957 1.84580 2.19070 2.13287 1.95961 1.90995 1.90991 1.92220 1.87355 1.92378 1.92378 1.89854 2.11716 -2.11758 -0.00022 -1.02391 1.02453 -3.14129 0.00024 3.14133 -0.00026 0.00004 0.00006 -0.00001 -0.00000 -0.00001 -0.00007 -0.00007 0.00009 -0.00002 0.00002 0.00004 -0.00009 -0.00002 0.00003 0.00002 -0.00013 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00024 0.00021 0.00037 -0.00002 -0.00002 0.00002 0.00002 0.00012 -0.00019 0.00007 -0.00001 0.00002 -0.00007 -0.00004 0.00005 0.00005 -0.00019 0.00024 0.00020 0.00023 -0.00023 -0.00027 -0.00025 -0.00022 0.00023 -0.00010 -0.00004 -0.00009 0.00000 0.00000 -0.00004 -0.00011 -0.00036 0.00051 -0.00015 0.00019 0.00019 -0.00053 -0.00007 0.00012 0.00012 -0.00065 -0.00006 0.00008 0.00001 -0.00008 0.00005 -0.00002 -0.00001 0.00002 -0.00033 0.00017 0.00028 -0.00002 -0.00001 -0.00003 -0.00009 -0.00024 0.00032 -0.00008 0.00018 0.00021 -0.00060 -0.00011 0.00017 0.00017 -0.00084 0.00018 0.00028 0.00024 -0.00032 -0.00022 -0.00026 -0.00023 0.00025 2.29192 2.82701 2.52576 2.07809 2.07809 2.06954 1.84571 2.19046 2.13319 1.95953 1.91013 1.91012 1.92159 1.87344 1.92395 1.92395 1.89770 2.11734 -2.11731 0.00001 -1.02423 1.02431 -3.14156 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000070 0.001106 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.884441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.213 1.4959 1.3364 1.0997 1.0997 1.0952 0.9768 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.518 122.2047 112.2774 109.4318 109.43 110.1337 107.3464 110.2244 110.2245 108.7785 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 2 2 2 7 7 7 2 1 1 1 1 1 1 1 3 3 3 3 3 3 7 4 5 6 4 5 6 8 121.3042 -121.3287 -0.0128 -58.6659 58.7013 -179.9828 0.0138 -DE/DX = 0.0|-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 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0909,.1214,.0002;.6382,1.1952,-.0001;-1.3918,-.1118,0;-1.672,-.7009,-.8843;-1.6723,-.7008,.8843;-1.9151,.8494,-.0002;.7794,-1.0336,-.0001;1.7236,-.7975,-.0002; 0.000000 1.205231 0.000000 1.500962 2.414380 0.000000 2.136945 3.116764 1.098907 0.000000 2.136911 3.116904 1.098905 1.768674 0.000000 2.134047 2.576629 1.094407 1.801196 1.801195 0.000000 1.344580 2.233196 2.358800 2.627181 2.627504 3.287248 0.000000 1.873535 2.269131 3.190031 3.510186 3.510561 3.994094 0.973269 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0909,.1214,.0002;.6382,1.1952,-.0001;-1.3918,-.1118,0;-1.672,-.701,-.8843;-1.6723,-.7008,.8843;-1.9151,.8494,-.0002;.7794,-1.0336,-.0001;1.7236,-.7975,-.0002; 11.4522143 9.4796870 5.3599240 -18.85161 -18.80410 -10.18509 -10.05016 -1.13331 -1.03835 -0.78369 -0.63943 -0.52861 -0.52087 -0.51385 -0.44027 -0.42950 -0.42064 -0.36490 -0.32534 0.04698 0.12501 0.15302 0.18444 0.19858 0.26172 0.30428 0.35234 0.48082 0.49500 0.54093 0.56487 0.56753 0.63613 0.66155 0.70575 0.70755 0.71411 0.73111 0.85581 0.91125 0.98790 1.01046 1.06250 1.14623 1.23864 1.24264 1.31914 1.42113 1.44480 1.54639 1.57482 1.62579 1.64825 1.69353 1.74347 1.79229 1.80806 1.93019 1.96432 2.04823 2.07284 2.18987 2.31241 2.35159 2.41719 2.49774 2.63714 2.67788 2.72454 2.82690 2.83649 2.89334 2.94814 3.08444 3.17479 3.19679 3.47509 3.58528 3.72169 1-A. -0.6606 -2.0072 0.0003 2.1132 -18.1003 -28.3735 -22.5858 -2.4295 -0.0003 0.0004 4.9196 -5.3536 0.4340 -2.4295 -0.0003 0.0004 12.8985 -3.0599 -0.0005 -1.5328 -5.4463 -0.0018 1.1350 -0.7894 -0.0007 0.0008 -140.1124 -121.0633 -25.1901 -11.5364 -0.0007 -4.4315 0.0001 0.0013 -0.0003 -42.0923 -29.6300 -22.6049 0.0008 0.0004 1.0588 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0876,.1195,.0002;.6322,1.2034,-.0001;-1.3905,-.1104,0;-1.669,-.6994,-.886;-1.6692,-.6992,.886;-1.9211,.8476,-.0001;.7784,-1.0245,0;1.7325,-.8158,-.0002; 0.000000 1.213008 0.000000 1.495903 2.411941 0.000000 2.131101 3.114634 1.099688 0.000000 2.131077 3.114731 1.099688 1.771930 0.000000 2.136573 2.577906 1.095168 1.800384 1.800385 0.000000 1.336427 2.232786 2.353613 2.623012 2.623242 3.285100 0.000000 1.892222 2.299567 3.201683 3.516917 3.517191 4.014427 0.976755 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0893,.116,.0002;.632,1.2008,-.0001;-1.3884,-.1165,0;-1.6659,-.7059,-.886;-1.6661,-.7058,.886;-1.9206,.8406,-.0001;.782,-1.0269,0;1.7358,-.8165,-.0002; 11.4453653 9.5056288 5.3673643 1 2 3 4 5 6 7 8 6 8 6 1 1 1 8 1 -0.007531048 -0.015907483 -0.000110385 0.004681373 0.009485822 0.000036964 0.003005797 0.001539064 0.000036343 0.000160451 0.000071209 -0.000614687 0.000144884 0.000068467 0.000615468 -0.000964295 0.000207878 0.000002314 -0.004020060 0.006311441 0.000034193 0.004522898 -0.001776399 -0.000000209 0.015907483 0.004629947 10 -228.654554827 PT90S 2024-07-18T14:39:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.070423 -0.277124 0.007195 0.070566 0.070538 0.047180 -0.214625 0.225846 -0.00000 -18.85286 -18.80173 -10.18503 -10.05013 -1.13267 -1.03520 -0.78472 -0.64345 -0.52722 -0.52007 -0.51397 -0.43887 -0.42821 -0.42071 -0.36312 -0.32355 0.04657 0.12442 0.15151 0.18419 0.19843 0.26443 0.30390 0.35534 0.48174 0.49753 0.54188 0.56480 0.56539 0.63711 0.65815 0.70246 0.70694 0.71278 0.72922 0.85458 0.91490 0.98798 1.00968 1.06230 1.14444 1.24127 1.24466 1.32065 1.41850 1.44566 1.54636 1.57816 1.62061 1.65154 1.69812 1.74401 1.79165 1.80856 1.93470 1.96782 2.04953 2.07193 2.17850 2.31392 2.34929 2.41857 2.49611 2.63950 2.67807 2.72370 2.82351 2.83605 2.88988 2.94788 3.07693 3.17186 3.19850 3.47899 3.58191 3.71617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.070287 -0.288702 0.007205 0.070825 0.070806 0.047564 -0.209436 0.231451 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6136 -2.1649 0.0002 2.2501 -17.9400 -28.3709 -22.5847 -2.6052 -0.0003 0.0004 5.0252 -5.4057 0.3805 -2.6052 -0.0003 0.0004 13.2055 -3.4214 -0.0004 -1.3537 -5.6983 -0.0014 1.1272 -0.8437 -0.0005 0.0006 -138.7074 -121.2885 -25.2114 -12.3493 -0.0007 -4.8177 0.0005 0.0008 0.0001 -41.7370 -29.5596 -22.6283 0.0008 0.0003 1.0029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.6545548 6.166E-9 1.142E-4 3.7294503,-4.0123522,0.2829018,-1.9502081,-0.0001922,0.0002801 C01 [X(C2H4O2)] -0.2428821 -0.8513064 0.0000784 0.000272530 0.000332529 -0.000079500 -0.000174358 -0.000205997 0.000027846 -0.000070832 -0.000020332 0.000025800 -0.000008207 -0.000003537 0.000016114 -0.000019005 -0.000005314 -0.000015917 0.000060303 0.000023116 0.000001892 0.000022033 -0.000165315 0.000022665 -0.000082465 0.000044850 0.000001101 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0876,.1195,.0002;.6322,1.2034,-.0001;-1.3905,-.1104,0;-1.669,-.6994,-.886;-1.6692,-.6992,.886;-1.9211,.8476,-.0001;.7784,-1.0245,0;1.7325,-.8158,-.0002; Gaussian 16 GINC-EXP-1-11 GFERNAN (SMD= 2-propanol)-MN15/BS1 ES64L-G16RevC.01 18 C1[X(C2H4O2)] RMN15 def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0876,.1195,.0002;.6322,1.2034,-.0001;-1.3905,-.1104,0;-1.669,-.6994,-.886;-1.6692,-.6992,.886;-1.9211,.8476,-.0001;.7784,-1.0245,0;1.7325,-.8158,-.0002; (SMD = 2-propanol)-MN15/BS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.213 1.4959 1.3364 1.0997 1.0997 1.0952 0.9768 calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.518 122.2047 112.2774 109.4318 109.43 110.1337 107.3464 110.2244 110.2245 108.7785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 7 2 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 4 5 6 4 5 6 8 8 121.3042 -121.3287 -0.0128 -58.6659 58.7013 -179.9828 0.0138 179.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00050 0.01960 0.04649 0.05083 0.05259 0.11750 0.12396 0.12957 0.14008 0.21384 0.26444 0.35391 0.35406 0.36167 0.36452 0.45781 0.51819 0.91402 Angle between quadratic step and forces= 42.45 degrees. 1 2 0.00043899 0.00000018 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.29225 2.82685 2.52548 2.07811 2.07811 2.06957 1.84580 2.19070 2.13287 1.95961 1.90995 1.90991 1.92220 1.87355 1.92378 1.92378 1.89854 2.11716 -2.11758 -0.00022 -1.02391 1.02453 -3.14129 0.00024 3.14133 -0.00026 0.00004 0.00006 -0.00001 -0.00000 -0.00001 -0.00006 -0.00007 0.00009 -0.00002 0.00002 0.00004 -0.00009 -0.00002 0.00003 0.00002 -0.00013 0.00001 0.00002 0.00001 -0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00022 0.00022 -0.00002 -0.00002 -0.00003 -0.00009 -0.00031 0.00028 0.00002 0.00024 0.00027 -0.00072 -0.00014 0.00019 0.00019 -0.00081 0.00016 0.00028 0.00023 -0.00036 -0.00024 -0.00029 -0.00024 0.00026 -0.00034 0.00022 0.00022 -0.00002 -0.00002 -0.00003 -0.00009 -0.00031 0.00028 0.00002 0.00024 0.00027 -0.00072 -0.00014 0.00019 0.00019 -0.00081 0.00016 0.00028 0.00023 -0.00036 -0.00024 -0.00029 -0.00024 0.00026 2.29191 2.82707 2.52570 2.07809 2.07809 2.06954 1.84571 2.19040 2.13316 1.95963 1.91018 1.91018 1.92148 1.87341 1.92397 1.92397 1.89773 2.11732 -2.11730 0.00001 -1.02427 1.02429 -3.14158 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000070 0.001310 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.987492e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.213 1.4959 1.3364 1.0997 1.0997 1.0952 0.9768 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.518 122.2047 112.2774 109.4318 109.43 110.1337 107.3464 110.2244 110.2245 108.7785 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 2 2 2 7 7 7 2 1 1 1 1 1 1 1 3 3 3 3 3 3 7 4 5 6 4 5 6 8 121.3042 -121.3287 -0.0128 -58.6659 58.7013 -179.9828 0.0138 -DE/DX = 0.0|-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) 80 A 76 A 76 128 80 16 16 121.3533384897 8 8 8 1.00e+00 60 F 0.000000 1.213008 0.000000 1.495903 2.411941 0.000000 2.131101 3.114634 1.099688 0.000000 2.131077 3.114731 1.099688 1.771930 0.000000 2.136573 2.577906 1.095168 1.800384 1.800385 0.000000 1.336427 2.232786 2.353613 2.623012 2.623242 3.285100 0.000000 1.892222 2.299567 3.201683 3.516917 3.517191 4.014427 0.976755 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0893,.116,.0002;.632,1.2008,-.0001;-1.3884,-.1165,0;-1.6659,-.7059,-.886;-1.6661,-.7058,.886;-1.9206,.8406,-.0001;.782,-1.0269,0;1.7358,-.8165,-.0002; 11.4453653 9.5056288 5.3673643 1 -228.654554827 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 19.2640, EpsInf= 1.8978) 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=6843208. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.66D+01 2.78D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 2.48D+00 3.53D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 4.03D-02 4.16D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.65D-04 3.62D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 6.39D-07 1.69D-04. 23 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.51D-09 8.17D-06. 12 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 2.37D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 3.56D-15 3.70D-09 XBig12= 4.74D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 32.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT67.300S 2024-07-18T14:39:58.000 -18.85286 -18.80173 -10.18503 -10.05013 -1.13267 -1.03520 -0.78472 -0.64345 -0.52722 -0.52007 -0.51397 -0.43887 -0.42821 -0.42071 -0.36312 -0.32355 0.04657 0.12442 0.15151 0.18419 0.19843 0.26443 0.30390 0.35534 0.48174 0.49753 0.54188 0.56480 0.56539 0.63711 0.65815 0.70246 0.70694 0.71278 0.72922 0.85458 0.91490 0.98798 1.00968 1.06230 1.14444 1.24127 1.24466 1.32065 1.41850 1.44566 1.54636 1.57816 1.62061 1.65154 1.69812 1.74401 1.79165 1.80856 1.93470 1.96782 2.04953 2.07193 2.17850 2.31392 2.34929 2.41857 2.49611 2.63950 2.67807 2.72370 2.82351 2.83605 2.88988 2.94788 3.07693 3.17186 3.19850 3.47899 3.58191 3.71617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.070287 -0.288702 0.007205 0.070825 0.070806 0.047564 -0.209436 0.231451 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 C O C O 0.070287 -0.288702 0.196400 0.022015 -0.00000 36.746 1.335 37.591 -0.001 -0.001 24.265 32.409 2.918 39.966 -0.002 -0.002 22.997 -0.0013 -0.0011 -0.0007 20.4858 29.9747 33.2808 83.3609 427.9829 549.0159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.3158 427.9715 549.0123 591.0312 660.4031 902.0338 988.6422 1039.9159 1190.0472 1315.5963 1398.3626 1409.8070 1425.8959 1855.2462 3098.6079 3193.3226 3238.2833 3774.2858 1.0890 2.7605 1.4290 3.9143 1.5241 2.8566 1.5816 1.9656 1.7144 1.3741 1.0654 1.0434 3.3753 10.7646 1.0379 1.1028 1.1080 1.0648 0.0045 0.2979 0.2538 0.8056 0.3916 1.3694 0.9108 1.2524 1.4305 1.4013 1.2274 1.2219 4.0433 21.8299 5.8716 6.6257 6.8455 8.9373 2.1176 5.1110 46.6384 85.3189 139.9687 7.6647 40.3534 25.3106 265.7967 36.2423 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0.41 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.18 0.38 0.56 -0.18 -0.38 0.56 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.09 0.00 0.08 0.17 0.26 0.08 0.17 -0.26 -0.43 0.77 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.00 0.98 0.19 -0.00 6 8 6 1 1 1 8 1 333.150 1.00000 1 2 3 4 5 6 7 8 6 8 6 1 1 1 8 1 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 60.02113 157.68315 189.86026 336.24347 0.99781 -0.06616 2.0E-5 0.06616 0.99781 0.0 -2.0E-5 -0.0 1.0 asymmetric 1 0.54929 0.45620 0.25759 11.44537 9.50563 5.36736 162343.9 119.87 615.76 789.91 850.36 950.17 1297.83 1422.44 1496.21 1712.21 1892.85 2011.93 2028.40 2051.55 2669.29 4458.21 4594.48 4659.17 5430.36 0.061834 0.067211 0.068266 0.030897 -228.592721 -228.587344 -228.586289 -228.623658 42.176 15.636 70.387 0.000 0.000 0.000 0.993 2.981 38.748 0.993 2.981 24.155 40.189 9.675 7.484 1 0.669 1.966 4.029 2 0.841 1.506 1.027 3 0.947 1.269 0.680 4 0.988 1.186 0.590 5 1.060 1.051 0.465 0.191161e-12 -12.718600 -29.285658 0.543038e+13 12.734830 29.323029 0.186805e-24 -24.728612 -56.939734 1 0.276426e+01 0.441579 1.016772 2 0.471069e+00 -0.326916 -0.752751 3 0.337067e+00 -0.472284 -1.087474 4 0.302656e+00 -0.519050 -1.195157 5 0.254976e+00 -0.593501 -1.366587 0.530661e+01 0.724817 1.668954 1 0.330911e+01 0.519712 1.196681 2 0.118695e+01 0.074434 0.171390 3 0.110300e+01 0.042577 0.098038 4 0.108447e+01 0.035216 0.081088 5 0.106126e+01 0.025822 0.059457 0.100000e+01 0.000000 0.000000 0.241225e+08 7.382423 16.998656 0.424219e+05 4.627590 10.655419 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6136 -2.1649 0.0002 2.2501 -17.9400 -28.3709 -22.5847 -2.6052 -0.0003 0.0004 5.0252 -5.4057 0.3805 -2.6052 -0.0003 0.0004 13.2055 -3.4214 -0.0004 -1.3537 -5.6983 -0.0014 1.1272 -0.8437 -0.0005 0.0006 -138.7073 -121.2885 -25.2114 -12.3493 -0.0007 -4.8177 0.0005 0.0008 0.0001 -41.7370 -29.5596 -22.6283 0.0008 0.0003 1.0029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.6545548 1.601E-9 1.142E-4 0.0618335 0.067211 -228.5873438 -228.5862888 -228.6236578 3.7294509,-4.0123522,0.2829013,-1.9502081,-0.0001922,0.0002801 C01 [X(C2H4O2)] -0.2428821 -0.8513064 0.0000784 1.8455431 -0.0371071 -0.0000384 -0.1385537 2.3363304 0.0000731 -0.0000818 0.0000996 0.3903391 -1.0136681 -0.4410126 0.0000014 -0.1464173 -1.4375829 -0.0000481 0.0000767 0.000158 -0.4506782 -0.4218883 -0.119651 0.0000061 -0.1560174 -0.079335 -0.0000344 -0.0001206 -0.0000571 -0.0642764 0.0735704 0.000621 0.0015365 0.0030395 0.0870466 -0.0867552 -0.0325855 -0.0766629 0.0332955 0.0735921 0.0005998 -0.0015067 0.0029944 0.0870569 0.0867647 0.0326147 0.0766684 0.0332476 0.0477149 0.0236593 -0.0000036 0.0787921 -0.0325254 0.0000123 -0.0000287 0.0000053 0.1124286 -1.0293962 0.6506034 0.0000177 0.4518498 -1.3084738 -0.0000219 0.0001151 -0.000207 -0.4714152 0.4245322 -0.0777129 -0.000013 -0.0956875 0.3474832 0.0000095 0.0000101 -0.0000043 0.417059 36.7506748|1.3368629|37.5867039|-0.001274|-0.0007415|24.2651424 0.000272502 0.000332508 -0.000079502 -0.000174333 -0.000205955 0.000027853 -0.000070849 -0.000020331 0.000025800 -0.000008205 -0.000003536 0.000016116 -0.000019004 -0.000005313 -0.000015920 0.000060306 0.000023112 0.000001892 0.000022041 -0.000165336 0.000022658 -0.000082457 0.000044851 0.000001103 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8nC3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:.0876,.1195,.0002;.6322,1.2034,-.0001;-1.3905,-.1104,0;-1.669,-.6994,-.886;-1.6692,-.6992,.886;-1.9211,.8476,-.0001;.7784,-1.0245,0;1.7325,-.8158,-.0002;