Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1092,2.5286,-.4976;1.1265,-.5828,-.6194;1.8976,-2.0226,.9498;3.3107,-.8252,-.3591;-.9333,.0379,.3999;-.3503,1.3362,.8594;-.1824,-.8937,-.3112;-2.2727,-.2612,.6385;-.7266,-2.0855,-.7572;-2.836,-1.4505,.1982;-1.8119,2.7533,-1.0786;-2.0615,-2.3642,-.5012;-2.725,3.4537,-.0929;2.1102,-1.2134,.0687;4.5245,-1.344,.2271;-.9832,1.7791,1.6283;.6382,1.2044,1.3024;-2.8777,.452,1.1853;-.1147,-2.7864,-1.3111;-1.7163,3.3414,-1.9929;-2.2208,1.7853,-1.3742;-3.8784,-1.6597,.3979;-2.4908,-3.2939,-.8496;-2.8544,2.8787,.8243;-2.3382,4.4363,.176;-3.7143,3.5901,-.5333;3.3747,-.1136,-1.0691;5.3666,-.9189,-.309;4.581,-2.428,.1391;4.6193,-1.0737,1.2783; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1118.7641409695 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.153e-06 Time for diagonalization 0.182 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.212 sec Total time needed 0.399 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1092,2.5286,-.4976;1.1265,-.5828,-.6194;1.8976,-2.0226,.9498;3.3107,-.8252,-.3591;-.9333,.0379,.3999;-.3503,1.3362,.8594;-.1824,-.8937,-.3112;-2.2727,-.2612,.6385;-.7266,-2.0855,-.7572;-2.836,-1.4505,.1982;-1.8119,2.7533,-1.0786;-2.0615,-2.3642,-.5012;-2.725,3.4537,-.0929;2.1102,-1.2134,.0687;4.5245,-1.344,.2271;-.9832,1.7791,1.6283;.6382,1.2044,1.3024;-2.8777,.452,1.1853;-.1147,-2.7864,-1.3111;-1.7163,3.3414,-1.9929;-2.2208,1.7853,-1.3742;-3.8784,-1.6597,.3979;-2.4908,-3.2939,-.8496;-2.8544,2.8787,.8243;-2.3382,4.4363,.176;-3.7143,3.5901,-.5333;3.3747,-.1136,-1.0691;5.3666,-.9189,-.309;4.581,-2.428,.1391;4.6193,-1.0737,1.2783; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1092,2.5286,-.4976;1.1265,-.5828,-.6194;1.8976,-2.0226,.9498;3.3107,-.8252,-.3591;-.9333,.0379,.3999;-.3503,1.3362,.8594;-.1824,-.8937,-.3112;-2.2727,-.2612,.6385;-.7266,-2.0855,-.7572;-2.836,-1.4505,.1982;-1.8119,2.7533,-1.0786;-2.0615,-2.3642,-.5012;-2.725,3.4537,-.0929;2.1102,-1.2134,.0687;4.5245,-1.344,.2271;-.9832,1.7791,1.6283;.6382,1.2044,1.3024;-2.8777,.452,1.1853;-.1147,-2.7864,-1.3111;-1.7163,3.3414,-1.9929;-2.2208,1.7853,-1.3742;-3.8784,-1.6597,.3979;-2.4908,-3.2939,-.8496;-2.8544,2.8787,.8243;-2.3382,4.4363,.176;-3.7143,3.5901,-.5333;3.3747,-.1136,-1.0691;5.3666,-.9189,-.309;4.581,-2.428,.1391;4.6193,-1.0737,1.2783; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1768 GEPOL Volume 1657.3174 GEPOL Surface-area 953.0169 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1031.70901102 1118.76414097 -2150.47315199 -3633.75246540 1483.27931341 -0.03309424 -2059.93512086 1028.22610983 2.00338729 60.000035486596 60.000035486596 120.000070973193 -80.626089835393 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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117.3186 117.6704 117.8613 118.2859 118.3650 118.6003 118.6866 118.8433 119.3429 119.5111 119.6063 119.8746 120.2883 120.4342 120.5302 121.0007 121.3306 121.8687 122.2956 122.7872 123.3191 123.3332 124.0327 124.1041 124.5054 124.7512 125.1156 126.2568 126.5610 127.2762 127.8327 128.0046 128.2045 128.7308 129.2781 129.7565 130.1548 130.2174 130.2743 130.4882 130.7089 131.3342 131.8224 132.2036 132.3438 132.7300 133.0715 133.4265 134.3205 134.9041 135.0073 135.1632 135.9464 135.9537 136.5551 136.7432 137.0803 137.3780 137.6073 138.2455 139.5312 139.8340 140.1558 140.7909 141.2376 142.0030 142.5964 143.1399 143.4906 143.8873 143.9933 144.7653 144.8687 145.4017 146.0419 146.1101 146.5758 146.8818 147.1778 147.4980 147.8216 148.3159 148.4194 148.5935 148.6974 149.0047 149.2269 149.8376 150.4231 150.6427 150.6604 151.0228 151.3071 151.5040 152.5002 152.6782 153.3003 153.4781 153.7207 154.0827 154.6708 154.7968 155.1462 156.0701 156.5603 157.2969 157.9849 158.1611 158.5419 159.0359 160.4039 161.2417 162.7435 163.4390 165.1449 166.8394 167.2434 169.0776 170.1122 171.7873 174.1391 175.8559 176.6022 178.3202 178.9423 180.6635 181.4991 184.7272 187.0453 187.8749 188.2651 188.8098 189.7194 190.2848 192.3392 193.1187 194.9738 196.3957 198.5289 199.5638 204.7467 207.3297 248.8607 257.6002 262.6147 538.6063 617.9357 631.6959 633.6593 634.2819 635.2001 636.5386 638.3800 645.4969 646.2752 646.6990 657.2226 899.9407 1198.0932 1212.0453 0.0000000 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.182797 -0.332185 -0.550500 -0.219785 0.008733 -0.142005 0.176950 -0.178798 -0.164016 -0.154932 -0.110636 -0.162636 -0.251442 0.524627 -0.163852 0.132340 0.136885 0.157922 0.155656 0.116809 0.098470 0.161281 0.161771 0.078611 0.080750 0.096489 0.187479 0.115068 0.110800 0.112944 0 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 16.1828 8.3322 8.5505 7.2198 5.9913 6.1420 5.8231 6.1788 6.1640 6.1549 6.1106 6.1626 6.2514 5.4754 6.1639 0.8677 0.8631 0.8421 0.8443 0.8832 0.9015 0.8387 0.8382 0.9214 0.9193 0.9035 0.8125 0.8849 0.8892 0.8871 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1828 -0.3322 -0.5505 -0.2198 0.0087 -0.1420 0.1769 -0.1788 -0.1640 -0.1549 -0.1106 -0.1626 -0.2514 0.5246 -0.1639 0.1323 0.1369 0.1579 0.1557 0.1168 0.0985 0.1613 0.1618 0.0786 0.0807 0.0965 0.1875 0.1151 0.1108 0.1129 2.1499 2.0816 1.9540 3.2039 3.5700 3.9230 3.7892 3.8779 3.9866 3.9078 3.9564 3.9047 3.9181 4.2546 3.9008 0.9989 1.0028 0.9899 0.9953 0.9992 1.0061 0.9894 0.9880 1.0043 1.0153 1.0050 1.0069 0.9979 0.9915 0.9899 2.1499 2.0816 1.9540 3.2039 3.5700 3.9230 3.7892 3.8779 3.9866 3.9078 3.9564 3.9047 3.9181 4.2546 3.9008 0.9989 1.0028 0.9899 0.9953 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